LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9611745232 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_744610363128_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43665.961 43665.961 3200.8839 3200.8839 1000 -17530.451 -17530.451 -17659.848 -17659.848 250.32639 250.32639 44123.031 44123.031 -1902.8394 -1902.8394 Loop time of 58.8094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.336 hours/ns, 17.004 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.653 | 58.653 | 58.653 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022513 | 0.022513 | 0.022513 | 0.0 | 0.04 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.00 Modify | 0.12317 | 0.12317 | 0.12317 | 0.0 | 0.21 Other | | 0.0108 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17530.451 -17530.451 -17659.848 -17659.848 250.32639 250.32639 44123.031 44123.031 -1902.8394 -1902.8394 2000 -17537.692 -17537.692 -17669.891 -17669.891 255.74818 255.74818 44039.562 44039.562 665.52767 665.52767 Loop time of 76.5542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.265 hours/ns, 13.063 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.402 | 76.402 | 76.402 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022881 | 0.022881 | 0.022881 | 0.0 | 0.03 Output | 7.2426e-05 | 7.2426e-05 | 7.2426e-05 | 0.0 | 0.00 Modify | 0.11827 | 0.11827 | 0.11827 | 0.0 | 0.15 Other | | 0.0105 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540790 ave 540790 max 540790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540790 Ave neighs/atom = 135.1975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17537.692 -17537.692 -17669.891 -17669.891 255.74818 255.74818 44039.562 44039.562 665.52767 665.52767 3000 -17537.404 -17537.404 -17669.877 -17669.877 256.27807 256.27807 44055.097 44055.097 44.370234 44.370234 Loop time of 76.5894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.275 hours/ns, 13.057 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.438 | 76.438 | 76.438 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022841 | 0.022841 | 0.022841 | 0.0 | 0.03 Output | 7.0523e-05 | 7.0523e-05 | 7.0523e-05 | 0.0 | 0.00 Modify | 0.1182 | 0.1182 | 0.1182 | 0.0 | 0.15 Other | | 0.01054 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6130 ave 6130 max 6130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540944 ave 540944 max 540944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540944 Ave neighs/atom = 135.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17537.404 -17537.404 -17669.877 -17669.877 256.27807 256.27807 44055.097 44055.097 44.370234 44.370234 4000 -17535.075 -17535.075 -17667.369 -17667.369 255.93224 255.93224 44077.117 44077.117 -671.10703 -671.10703 Loop time of 76.4939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.248 hours/ns, 13.073 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.342 | 76.342 | 76.342 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022836 | 0.022836 | 0.022836 | 0.0 | 0.03 Output | 7.2406e-05 | 7.2406e-05 | 7.2406e-05 | 0.0 | 0.00 Modify | 0.11828 | 0.11828 | 0.11828 | 0.0 | 0.15 Other | | 0.01047 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540860 ave 540860 max 540860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540860 Ave neighs/atom = 135.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17535.075 -17535.075 -17667.369 -17667.369 255.93224 255.93224 44077.117 44077.117 -671.10703 -671.10703 5000 -17539.584 -17539.584 -17671.323 -17671.323 254.85726 254.85726 44048.813 44048.813 69.511004 69.511004 Loop time of 76.4426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.234 hours/ns, 13.082 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.29 | 76.29 | 76.29 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023054 | 0.023054 | 0.023054 | 0.0 | 0.03 Output | 5.826e-05 | 5.826e-05 | 5.826e-05 | 0.0 | 0.00 Modify | 0.11884 | 0.11884 | 0.11884 | 0.0 | 0.16 Other | | 0.01054 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540972 ave 540972 max 540972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540972 Ave neighs/atom = 135.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.139000477507, Press = 174.335455099845 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17539.584 -17539.584 -17671.323 -17671.323 254.85726 254.85726 44048.813 44048.813 69.511004 69.511004 6000 -17534.457 -17534.457 -17665.749 -17665.749 253.99214 253.99214 44055.087 44055.087 362.47116 362.47116 Loop time of 76.2063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.168 hours/ns, 13.122 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.051 | 76.051 | 76.051 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022796 | 0.022796 | 0.022796 | 0.0 | 0.03 Output | 5.1086e-05 | 5.1086e-05 | 5.1086e-05 | 0.0 | 0.00 Modify | 0.12232 | 0.12232 | 0.12232 | 0.0 | 0.16 Other | | 0.01054 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126 ave 6126 max 6126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540952 ave 540952 max 540952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540952 Ave neighs/atom = 135.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840714509033, Press = -16.7082184242676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17534.457 -17534.457 -17665.749 -17665.749 253.99214 253.99214 44055.087 44055.087 362.47116 362.47116 7000 -17539.787 -17539.787 -17669.394 -17669.394 250.73422 250.73422 44083.057 44083.057 -1141.0075 -1141.0075 Loop time of 76.4497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.236 hours/ns, 13.081 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.294 | 76.294 | 76.294 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023039 | 0.023039 | 0.023039 | 0.0 | 0.03 Output | 5.2117e-05 | 5.2117e-05 | 5.2117e-05 | 0.0 | 0.00 Modify | 0.12229 | 0.12229 | 0.12229 | 0.0 | 0.16 Other | | 0.0106 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6188 ave 6188 max 6188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540948 ave 540948 max 540948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540948 Ave neighs/atom = 135.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.074862160629, Press = 18.5244953436709 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17539.787 -17539.787 -17669.394 -17669.394 250.73422 250.73422 44083.057 44083.057 -1141.0075 -1141.0075 8000 -17536.136 -17536.136 -17667.831 -17667.831 254.77223 254.77223 44004.7 44004.7 2283.0886 2283.0886 Loop time of 76.4479 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.236 hours/ns, 13.081 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.292 | 76.292 | 76.292 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022629 | 0.022629 | 0.022629 | 0.0 | 0.03 Output | 5.6195e-05 | 5.6195e-05 | 5.6195e-05 | 0.0 | 0.00 Modify | 0.12229 | 0.12229 | 0.12229 | 0.0 | 0.16 Other | | 0.01049 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6066 ave 6066 max 6066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541000 ave 541000 max 541000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541000 Ave neighs/atom = 135.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954414692197, Press = -10.2265148148208 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17536.136 -17536.136 -17667.831 -17667.831 254.77223 254.77223 44004.7 44004.7 2283.0886 2283.0886 9000 -17541.212 -17541.212 -17668.246 -17668.246 245.75634 245.75634 44079.869 44079.869 -944.38888 -944.38888 Loop time of 76.5912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.275 hours/ns, 13.056 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.435 | 76.435 | 76.435 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023015 | 0.023015 | 0.023015 | 0.0 | 0.03 Output | 5.1096e-05 | 5.1096e-05 | 5.1096e-05 | 0.0 | 0.00 Modify | 0.12226 | 0.12226 | 0.12226 | 0.0 | 0.16 Other | | 0.01058 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6191 ave 6191 max 6191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541140 ave 541140 max 541140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541140 Ave neighs/atom = 135.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.6374207046, Press = 2.76580010329329 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17541.212 -17541.212 -17668.246 -17668.246 245.75634 245.75634 44079.869 44079.869 -944.38888 -944.38888 10000 -17535.868 -17535.868 -17666.461 -17666.461 252.64123 252.64123 44035.742 44035.742 1168.2595 1168.2595 Loop time of 76.3119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.198 hours/ns, 13.104 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.157 | 76.157 | 76.157 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022595 | 0.022595 | 0.022595 | 0.0 | 0.03 Output | 5.0305e-05 | 5.0305e-05 | 5.0305e-05 | 0.0 | 0.00 Modify | 0.12212 | 0.12212 | 0.12212 | 0.0 | 0.16 Other | | 0.01046 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6062 ave 6062 max 6062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540806 ave 540806 max 540806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540806 Ave neighs/atom = 135.2015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.559143097807, Press = 1.91708078125476 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17535.868 -17535.868 -17666.461 -17666.461 252.64123 252.64123 44035.742 44035.742 1168.2595 1168.2595 11000 -17537.822 -17537.822 -17669.873 -17669.873 255.46259 255.46259 44084.865 44084.865 -1190.8385 -1190.8385 Loop time of 76.4184 on 1 procs for 1000 steps with 4000 atoms Performance: 1.131 ns/day, 21.227 hours/ns, 13.086 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.263 | 76.263 | 76.263 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023009 | 0.023009 | 0.023009 | 0.0 | 0.03 Output | 5.0696e-05 | 5.0696e-05 | 5.0696e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.16 Other | | 0.01055 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6200 ave 6200 max 6200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541094 ave 541094 max 541094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541094 Ave neighs/atom = 135.2735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.471602832529, Press = -2.49180900933666 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17537.822 -17537.822 -17669.873 -17669.873 255.46259 255.46259 44084.865 44084.865 -1190.8385 -1190.8385 12000 -17536.547 -17536.547 -17669.859 -17669.859 257.90208 257.90208 44045.963 44045.963 478.70019 478.70019 Loop time of 76.406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.131 ns/day, 21.224 hours/ns, 13.088 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.251 | 76.251 | 76.251 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022648 | 0.022648 | 0.022648 | 0.0 | 0.03 Output | 4.6588e-05 | 4.6588e-05 | 4.6588e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.16 Other | | 0.01051 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540806 ave 540806 max 540806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540806 Ave neighs/atom = 135.2015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.741521592448, Press = 6.12095425513592 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17536.547 -17536.547 -17669.859 -17669.859 257.90208 257.90208 44045.963 44045.963 478.70019 478.70019 13000 -17535.639 -17535.639 -17665.756 -17665.756 251.72132 251.72132 44061.623 44061.623 148.03327 148.03327 Loop time of 76.2149 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.171 hours/ns, 13.121 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.059 | 76.059 | 76.059 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023058 | 0.023058 | 0.023058 | 0.0 | 0.03 Output | 5.1186e-05 | 5.1186e-05 | 5.1186e-05 | 0.0 | 0.00 Modify | 0.12235 | 0.12235 | 0.12235 | 0.0 | 0.16 Other | | 0.01054 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540910 ave 540910 max 540910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540910 Ave neighs/atom = 135.2275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.857784541099, Press = -3.31249428010738 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17535.639 -17535.639 -17665.756 -17665.756 251.72132 251.72132 44061.623 44061.623 148.03327 148.03327 14000 -17538.414 -17538.414 -17668.832 -17668.832 252.30271 252.30271 44073.706 44073.706 -673.95607 -673.95607 Loop time of 76.4009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.131 ns/day, 21.222 hours/ns, 13.089 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.245 | 76.245 | 76.245 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022787 | 0.022787 | 0.022787 | 0.0 | 0.03 Output | 0.00010225 | 0.00010225 | 0.00010225 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.16 Other | | 0.01053 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540970 ave 540970 max 540970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540970 Ave neighs/atom = 135.2425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.856165004694, Press = 4.68725230356317 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17538.414 -17538.414 -17668.832 -17668.832 252.30271 252.30271 44073.706 44073.706 -673.95607 -673.95607 15000 -17534.685 -17534.685 -17666.032 -17666.032 254.09884 254.09884 44029.021 44029.021 1472.1836 1472.1836 Loop time of 76.4039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.131 ns/day, 21.223 hours/ns, 13.088 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.248 | 76.248 | 76.248 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022917 | 0.022917 | 0.022917 | 0.0 | 0.03 Output | 5.2028e-05 | 5.2028e-05 | 5.2028e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.16 Other | | 0.01052 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123 ave 6123 max 6123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540858 ave 540858 max 540858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540858 Ave neighs/atom = 135.2145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.922176809945, Press = -2.1418082104919 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17534.685 -17534.685 -17666.032 -17666.032 254.09884 254.09884 44029.021 44029.021 1472.1836 1472.1836 16000 -17538.387 -17538.387 -17666.79 -17666.79 248.40608 248.40608 44118.095 44118.095 -2395.779 -2395.779 Loop time of 76.3606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.131 ns/day, 21.211 hours/ns, 13.096 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.205 | 76.205 | 76.205 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022787 | 0.022787 | 0.022787 | 0.0 | 0.03 Output | 4.9563e-05 | 4.9563e-05 | 4.9563e-05 | 0.0 | 0.00 Modify | 0.12227 | 0.12227 | 0.12227 | 0.0 | 0.16 Other | | 0.01057 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541152 ave 541152 max 541152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541152 Ave neighs/atom = 135.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.973076509524, Press = 0.779897748393185 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17538.387 -17538.387 -17666.79 -17666.79 248.40608 248.40608 44118.095 44118.095 -2395.779 -2395.779 17000 -17536.425 -17536.425 -17667.776 -17667.776 254.10832 254.10832 43996.836 43996.836 2560.8003 2560.8003 Loop time of 76.3259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.202 hours/ns, 13.102 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.17 | 76.17 | 76.17 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022937 | 0.022937 | 0.022937 | 0.0 | 0.03 Output | 5.0064e-05 | 5.0064e-05 | 5.0064e-05 | 0.0 | 0.00 Modify | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.16 Other | | 0.01053 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540744 ave 540744 max 540744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540744 Ave neighs/atom = 135.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.039433740601, Press = 2.75937855900838 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17536.425 -17536.425 -17667.776 -17667.776 254.10832 254.10832 43996.836 43996.836 2560.8003 2560.8003 18000 -17535.754 -17535.754 -17668.279 -17668.279 256.37841 256.37841 44085.168 44085.168 -1093.9703 -1093.9703 Loop time of 76.4703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.242 hours/ns, 13.077 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.315 | 76.315 | 76.315 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02284 | 0.02284 | 0.02284 | 0.0 | 0.03 Output | 5.0535e-05 | 5.0535e-05 | 5.0535e-05 | 0.0 | 0.00 Modify | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.16 Other | | 0.01057 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151 ave 6151 max 6151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541294 ave 541294 max 541294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541294 Ave neighs/atom = 135.3235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.968698206596, Press = -1.49859030060602 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17535.754 -17535.754 -17668.279 -17668.279 256.37841 256.37841 44085.168 44085.168 -1093.9703 -1093.9703 19000 -17540.493 -17540.493 -17670.803 -17670.803 252.09345 252.09345 44050.405 44050.405 80.493823 80.493823 Loop time of 76.5256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.257 hours/ns, 13.068 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.37 | 76.37 | 76.37 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022746 | 0.022746 | 0.022746 | 0.0 | 0.03 Output | 5.3881e-05 | 5.3881e-05 | 5.3881e-05 | 0.0 | 0.00 Modify | 0.12222 | 0.12222 | 0.12222 | 0.0 | 0.16 Other | | 0.01052 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540940 ave 540940 max 540940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540940 Ave neighs/atom = 135.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909552135943, Press = 1.73292443123709 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17540.493 -17540.493 -17670.803 -17670.803 252.09345 252.09345 44050.405 44050.405 80.493823 80.493823 20000 -17534.537 -17534.537 -17666.238 -17666.238 254.78352 254.78352 44064.103 44064.103 -8.5875482 -8.5875482 Loop time of 76.5062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.252 hours/ns, 13.071 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.351 | 76.351 | 76.351 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022878 | 0.022878 | 0.022878 | 0.0 | 0.03 Output | 4.9543e-05 | 4.9543e-05 | 4.9543e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.16 Other | | 0.01054 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6125 ave 6125 max 6125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540972 ave 540972 max 540972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540972 Ave neighs/atom = 135.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.920007122092, Press = -0.920404597907277 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17534.537 -17534.537 -17666.238 -17666.238 254.78352 254.78352 44064.103 44064.103 -8.5875482 -8.5875482 21000 -17534.441 -17534.441 -17667.261 -17667.261 256.95044 256.95044 44081.033 44081.033 -762.31438 -762.31438 Loop time of 76.5715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.270 hours/ns, 13.060 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.416 | 76.416 | 76.416 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022903 | 0.022903 | 0.022903 | 0.0 | 0.03 Output | 5.312e-05 | 5.312e-05 | 5.312e-05 | 0.0 | 0.00 Modify | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.16 Other | | 0.01057 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151 ave 6151 max 6151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541014 ave 541014 max 541014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541014 Ave neighs/atom = 135.2535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942266628736, Press = 2.43128989290659 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17534.441 -17534.441 -17667.261 -17667.261 256.95044 256.95044 44081.033 44081.033 -762.31438 -762.31438 22000 -17539.069 -17539.069 -17669.98 -17669.98 253.25623 253.25623 44005.065 44005.065 2051.8895 2051.8895 Loop time of 76.4644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.240 hours/ns, 13.078 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.309 | 76.309 | 76.309 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022675 | 0.022675 | 0.022675 | 0.0 | 0.03 Output | 5.9602e-05 | 5.9602e-05 | 5.9602e-05 | 0.0 | 0.00 Modify | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.16 Other | | 0.01051 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540860 ave 540860 max 540860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540860 Ave neighs/atom = 135.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.047436321206, Press = -1.80060865702907 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17539.069 -17539.069 -17669.98 -17669.98 253.25623 253.25623 44005.065 44005.065 2051.8895 2051.8895 23000 -17535.608 -17535.608 -17666.796 -17666.796 253.79118 253.79118 44107.666 44107.666 -1896.1035 -1896.1035 Loop time of 76.4658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.241 hours/ns, 13.078 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.31 | 76.31 | 76.31 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022785 | 0.022785 | 0.022785 | 0.0 | 0.03 Output | 4.6026e-05 | 4.6026e-05 | 4.6026e-05 | 0.0 | 0.00 Modify | 0.12236 | 0.12236 | 0.12236 | 0.0 | 0.16 Other | | 0.01054 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541130 ave 541130 max 541130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541130 Ave neighs/atom = 135.2825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.036565762834, Press = 0.512396296845976 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17535.608 -17535.608 -17666.796 -17666.796 253.79118 253.79118 44107.666 44107.666 -1896.1035 -1896.1035 24000 -17540.666 -17540.666 -17670.918 -17670.918 251.98017 251.98017 44020.294 44020.294 1250.4173 1250.4173 Loop time of 76.2984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.194 hours/ns, 13.106 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.143 | 76.143 | 76.143 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022884 | 0.022884 | 0.022884 | 0.0 | 0.03 Output | 5.2829e-05 | 5.2829e-05 | 5.2829e-05 | 0.0 | 0.00 Modify | 0.12227 | 0.12227 | 0.12227 | 0.0 | 0.16 Other | | 0.01058 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148 ave 6148 max 6148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540728 ave 540728 max 540728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540728 Ave neighs/atom = 135.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.030232864139, Press = 0.974536833383909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17540.666 -17540.666 -17670.918 -17670.918 251.98017 251.98017 44020.294 44020.294 1250.4173 1250.4173 25000 -17535.929 -17535.929 -17667.529 -17667.529 254.5888 254.5888 44079.776 44079.776 -802.74451 -802.74451 Loop time of 76.5913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.275 hours/ns, 13.056 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.436 | 76.436 | 76.436 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022828 | 0.022828 | 0.022828 | 0.0 | 0.03 Output | 5.5094e-05 | 5.5094e-05 | 5.5094e-05 | 0.0 | 0.00 Modify | 0.12225 | 0.12225 | 0.12225 | 0.0 | 0.16 Other | | 0.01054 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148 ave 6148 max 6148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541202 ave 541202 max 541202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541202 Ave neighs/atom = 135.3005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.994791593076, Press = -0.575288819432266 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17535.929 -17535.929 -17667.529 -17667.529 254.5888 254.5888 44079.776 44079.776 -802.74451 -802.74451 26000 -17535.906 -17535.906 -17665.071 -17665.071 249.87823 249.87823 44049.928 44049.928 606.08671 606.08671 Loop time of 76.4605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.239 hours/ns, 13.079 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.305 | 76.305 | 76.305 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023022 | 0.023022 | 0.023022 | 0.0 | 0.03 Output | 5.3551e-05 | 5.3551e-05 | 5.3551e-05 | 0.0 | 0.00 Modify | 0.12212 | 0.12212 | 0.12212 | 0.0 | 0.16 Other | | 0.01054 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6146 ave 6146 max 6146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540942 ave 540942 max 540942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540942 Ave neighs/atom = 135.2355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.090940687473, Press = 0.961529181440539 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17535.906 -17535.906 -17665.071 -17665.071 249.87823 249.87823 44049.928 44049.928 606.08671 606.08671 27000 -17536.803 -17536.803 -17668.148 -17668.148 254.09512 254.09512 44063.381 44063.381 -229.43879 -229.43879 Loop time of 76.3453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.207 hours/ns, 13.098 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.19 | 76.19 | 76.19 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023003 | 0.023003 | 0.023003 | 0.0 | 0.03 Output | 4.6207e-05 | 4.6207e-05 | 4.6207e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.16 Other | | 0.01058 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6162 ave 6162 max 6162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541060 ave 541060 max 541060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541060 Ave neighs/atom = 135.265 Neighbor list builds = 0 Dangerous builds = 0 44059.3315121645 LAMMPS calculation completed 653327259733 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17513.854 -17513.854 -17655.099 -17655.099 273.24786 273.24786 44089.538 44089.538 305.91881 305.91881 28000 -17516.954 -17516.954 -17659.895 -17659.895 276.52792 276.52792 44071.125 44071.125 639.99317 639.99317 Loop time of 75.5773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.994 hours/ns, 13.231 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.422 | 75.422 | 75.422 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022525 | 0.022525 | 0.022525 | 0.0 | 0.03 Output | 6.1435e-05 | 6.1435e-05 | 6.1435e-05 | 0.0 | 0.00 Modify | 0.12242 | 0.12242 | 0.12242 | 0.0 | 0.16 Other | | 0.01079 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541058 ave 541058 max 541058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541058 Ave neighs/atom = 135.2645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.685646686416, Press = 1.2490770943363 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17516.954 -17516.954 -17659.895 -17659.895 276.52792 276.52792 44071.125 44071.125 639.99317 639.99317 29000 -17512.768 -17512.768 -17655.794 -17655.794 276.69403 276.69403 44171.91 44171.91 -3084.2904 -3084.2904 Loop time of 75.7299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.036 hours/ns, 13.205 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.574 | 75.574 | 75.574 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022444 | 0.022444 | 0.022444 | 0.0 | 0.03 Output | 7.7055e-05 | 7.7055e-05 | 7.7055e-05 | 0.0 | 0.00 Modify | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.16 Other | | 0.01089 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541038 ave 541038 max 541038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541038 Ave neighs/atom = 135.2595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.744027805895, Press = -0.461560761290114 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17512.768 -17512.768 -17655.794 -17655.794 276.69403 276.69403 44171.91 44171.91 -3084.2904 -3084.2904 30000 -17517.316 -17517.316 -17658.278 -17658.278 272.70029 272.70029 44071.177 44071.177 695.24136 695.24136 Loop time of 75.6844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.023 hours/ns, 13.213 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.528 | 75.528 | 75.528 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022467 | 0.022467 | 0.022467 | 0.0 | 0.03 Output | 5.898e-05 | 5.898e-05 | 5.898e-05 | 0.0 | 0.00 Modify | 0.12262 | 0.12262 | 0.12262 | 0.0 | 0.16 Other | | 0.0109 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126 ave 6126 max 6126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540614 ave 540614 max 540614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540614 Ave neighs/atom = 135.1535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.758342704989, Press = -2.00072638885951 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17517.316 -17517.316 -17658.278 -17658.278 272.70029 272.70029 44071.177 44071.177 695.24136 695.24136 31000 -17515.191 -17515.191 -17657.932 -17657.932 276.14166 276.14166 44076.509 44076.509 604.70368 604.70368 Loop time of 75.645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.012 hours/ns, 13.220 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.489 | 75.489 | 75.489 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022478 | 0.022478 | 0.022478 | 0.0 | 0.03 Output | 6.7166e-05 | 6.7166e-05 | 6.7166e-05 | 0.0 | 0.00 Modify | 0.12262 | 0.12262 | 0.12262 | 0.0 | 0.16 Other | | 0.01098 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540958 ave 540958 max 540958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540958 Ave neighs/atom = 135.2395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.768792019889, Press = 0.512221957182465 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17515.191 -17515.191 -17657.932 -17657.932 276.14166 276.14166 44076.509 44076.509 604.70368 604.70368 32000 -17520.072 -17520.072 -17661.54 -17661.54 273.68008 273.68008 44109.228 44109.228 -1176.9947 -1176.9947 Loop time of 75.8166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.060 hours/ns, 13.190 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.66 | 75.66 | 75.66 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022728 | 0.022728 | 0.022728 | 0.0 | 0.03 Output | 5.3791e-05 | 5.3791e-05 | 5.3791e-05 | 0.0 | 0.00 Modify | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.16 Other | | 0.01084 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541006 ave 541006 max 541006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541006 Ave neighs/atom = 135.2515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.735665573592, Press = -0.211074326581233 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17520.072 -17520.072 -17661.54 -17661.54 273.68008 273.68008 44109.228 44109.228 -1176.9947 -1176.9947 33000 -17514.532 -17514.532 -17656.975 -17656.975 275.56711 275.56711 44087.904 44087.904 221.42592 221.42592 Loop time of 75.8122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.059 hours/ns, 13.190 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.656 | 75.656 | 75.656 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022544 | 0.022544 | 0.022544 | 0.0 | 0.03 Output | 4.5576e-05 | 4.5576e-05 | 4.5576e-05 | 0.0 | 0.00 Modify | 0.1224 | 0.1224 | 0.1224 | 0.0 | 0.16 Other | | 0.01102 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540920 ave 540920 max 540920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540920 Ave neighs/atom = 135.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.723136460542, Press = -1.54699663576409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17514.532 -17514.532 -17656.975 -17656.975 275.56711 275.56711 44087.904 44087.904 221.42592 221.42592 34000 -17520.383 -17520.383 -17659.255 -17659.255 268.65722 268.65722 43996.671 43996.671 3648.6411 3648.6411 Loop time of 75.7381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.038 hours/ns, 13.203 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.582 | 75.582 | 75.582 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022537 | 0.022537 | 0.022537 | 0.0 | 0.03 Output | 5.4593e-05 | 5.4593e-05 | 5.4593e-05 | 0.0 | 0.00 Modify | 0.12243 | 0.12243 | 0.12243 | 0.0 | 0.16 Other | | 0.01101 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541024 ave 541024 max 541024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541024 Ave neighs/atom = 135.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.697710826043, Press = 2.03292824059946 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17520.383 -17520.383 -17659.255 -17659.255 268.65722 268.65722 43996.671 43996.671 3648.6411 3648.6411 35000 -17518.557 -17518.557 -17656.394 -17656.394 266.65509 266.65509 44148.036 44148.036 -2267.9808 -2267.9808 Loop time of 75.673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.020 hours/ns, 13.215 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.517 | 75.517 | 75.517 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022774 | 0.022774 | 0.022774 | 0.0 | 0.03 Output | 5.8921e-05 | 5.8921e-05 | 5.8921e-05 | 0.0 | 0.00 Modify | 0.12256 | 0.12256 | 0.12256 | 0.0 | 0.16 Other | | 0.01087 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6198 ave 6198 max 6198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541400 ave 541400 max 541400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541400 Ave neighs/atom = 135.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.714067798318, Press = 0.996931958459139 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17518.557 -17518.557 -17656.394 -17656.394 266.65509 266.65509 44148.036 44148.036 -2267.9808 -2267.9808 36000 -17516.886 -17516.886 -17659.513 -17659.513 275.92207 275.92207 44094.328 44094.328 -288.77815 -288.77815 Loop time of 75.473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.965 hours/ns, 13.250 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.317 | 75.317 | 75.317 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022541 | 0.022541 | 0.022541 | 0.0 | 0.03 Output | 5.4141e-05 | 5.4141e-05 | 5.4141e-05 | 0.0 | 0.00 Modify | 0.12248 | 0.12248 | 0.12248 | 0.0 | 0.16 Other | | 0.011 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540758 ave 540758 max 540758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540758 Ave neighs/atom = 135.1895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.742252177527, Press = -1.40137560323066 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17516.886 -17516.886 -17659.513 -17659.513 275.92207 275.92207 44094.328 44094.328 -288.77815 -288.77815 37000 -17514.064 -17514.064 -17654.581 -17654.581 271.83981 271.83981 44066.499 44066.499 1241.0756 1241.0756 Loop time of 75.652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.014 hours/ns, 13.218 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.496 | 75.496 | 75.496 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02268 | 0.02268 | 0.02268 | 0.0 | 0.03 Output | 5.1707e-05 | 5.1707e-05 | 5.1707e-05 | 0.0 | 0.00 Modify | 0.1226 | 0.1226 | 0.1226 | 0.0 | 0.16 Other | | 0.01083 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6145 ave 6145 max 6145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540836 ave 540836 max 540836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540836 Ave neighs/atom = 135.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.780791138157, Press = 0.632288212473753 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17514.064 -17514.064 -17654.581 -17654.581 271.83981 271.83981 44066.499 44066.499 1241.0756 1241.0756 38000 -17516.69 -17516.69 -17656.821 -17656.821 271.09111 271.09111 44121.478 44121.478 -1200.745 -1200.745 Loop time of 75.6206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 21.006 hours/ns, 13.224 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.465 | 75.465 | 75.465 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022572 | 0.022572 | 0.022572 | 0.0 | 0.03 Output | 4.9403e-05 | 4.9403e-05 | 4.9403e-05 | 0.0 | 0.00 Modify | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.16 Other | | 0.01101 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6150 ave 6150 max 6150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541238 ave 541238 max 541238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541238 Ave neighs/atom = 135.3095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.799320302594, Press = 0.359195037345574 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17516.69 -17516.69 -17656.821 -17656.821 271.09111 271.09111 44121.478 44121.478 -1200.745 -1200.745 39000 -17515.507 -17515.507 -17657.515 -17657.515 274.72473 274.72473 44101.53 44101.53 -400.91319 -400.91319 Loop time of 75.5536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.987 hours/ns, 13.236 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.398 | 75.398 | 75.398 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022804 | 0.022804 | 0.022804 | 0.0 | 0.03 Output | 5.2649e-05 | 5.2649e-05 | 5.2649e-05 | 0.0 | 0.00 Modify | 0.12237 | 0.12237 | 0.12237 | 0.0 | 0.16 Other | | 0.01081 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6199 ave 6199 max 6199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540928 ave 540928 max 540928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540928 Ave neighs/atom = 135.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814612417142, Press = -1.05171275595791 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17515.507 -17515.507 -17657.515 -17657.515 274.72473 274.72473 44101.53 44101.53 -400.91319 -400.91319 40000 -17510.038 -17510.038 -17654.323 -17654.323 279.13059 279.13059 44077.38 44077.38 988.19648 988.19648 Loop time of 75.6095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 21.003 hours/ns, 13.226 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.453 | 75.453 | 75.453 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022441 | 0.022441 | 0.022441 | 0.0 | 0.03 Output | 6.7016e-05 | 6.7016e-05 | 6.7016e-05 | 0.0 | 0.00 Modify | 0.12256 | 0.12256 | 0.12256 | 0.0 | 0.16 Other | | 0.01097 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541050 ave 541050 max 541050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541050 Ave neighs/atom = 135.2625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844083604523, Press = 0.468785275091024 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17510.038 -17510.038 -17654.323 -17654.323 279.13059 279.13059 44077.38 44077.38 988.19648 988.19648 41000 -17518.255 -17518.255 -17659.5 -17659.5 273.2481 273.2481 44124.496 44124.496 -1581.854 -1581.854 Loop time of 75.5833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.995 hours/ns, 13.230 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.427 | 75.427 | 75.427 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022764 | 0.022764 | 0.022764 | 0.0 | 0.03 Output | 5.5764e-05 | 5.5764e-05 | 5.5764e-05 | 0.0 | 0.00 Modify | 0.12248 | 0.12248 | 0.12248 | 0.0 | 0.16 Other | | 0.01086 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6177 ave 6177 max 6177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541142 ave 541142 max 541142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541142 Ave neighs/atom = 135.2855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874871395081, Press = 0.0382979411616537 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17518.255 -17518.255 -17659.5 -17659.5 273.2481 273.2481 44124.496 44124.496 -1581.854 -1581.854 42000 -17513.415 -17513.415 -17655.387 -17655.387 274.65333 274.65333 44091.129 44091.129 139.73014 139.73014 Loop time of 75.682 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.023 hours/ns, 13.213 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.526 | 75.526 | 75.526 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 0.03 Output | 5.4733e-05 | 5.4733e-05 | 5.4733e-05 | 0.0 | 0.00 Modify | 0.12256 | 0.12256 | 0.12256 | 0.0 | 0.16 Other | | 0.01102 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540892 ave 540892 max 540892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540892 Ave neighs/atom = 135.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87100382997, Press = -2.05865475449142 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17513.415 -17513.415 -17655.387 -17655.387 274.65333 274.65333 44091.129 44091.129 139.73014 139.73014 43000 -17517.241 -17517.241 -17658.546 -17658.546 273.36588 273.36588 44037.04 44037.04 2114.9736 2114.9736 Loop time of 75.7094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.030 hours/ns, 13.208 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.553 | 75.553 | 75.553 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022838 | 0.022838 | 0.022838 | 0.0 | 0.03 Output | 5.839e-05 | 5.839e-05 | 5.839e-05 | 0.0 | 0.00 Modify | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.16 Other | | 0.01082 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6213 ave 6213 max 6213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541224 ave 541224 max 541224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541224 Ave neighs/atom = 135.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.843686945935, Press = 0.948584494597436 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17517.241 -17517.241 -17658.546 -17658.546 273.36588 273.36588 44037.04 44037.04 2114.9736 2114.9736 44000 -17517.081 -17517.081 -17659.623 -17659.623 275.75654 275.75654 44110.272 44110.272 -1027.685 -1027.685 Loop time of 75.5585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.988 hours/ns, 13.235 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.402 | 75.402 | 75.402 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022725 | 0.022725 | 0.022725 | 0.0 | 0.03 Output | 7.3728e-05 | 7.3728e-05 | 7.3728e-05 | 0.0 | 0.00 Modify | 0.12272 | 0.12272 | 0.12272 | 0.0 | 0.16 Other | | 0.01103 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6160 ave 6160 max 6160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541320 ave 541320 max 541320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541320 Ave neighs/atom = 135.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.848657357854, Press = 0.244231543210503 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17517.081 -17517.081 -17659.623 -17659.623 275.75654 275.75654 44110.272 44110.272 -1027.685 -1027.685 45000 -17519.628 -17519.628 -17656.965 -17656.965 265.6884 265.6884 44088.917 44088.917 55.146853 55.146853 Loop time of 75.7372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.038 hours/ns, 13.204 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.581 | 75.581 | 75.581 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022605 | 0.022605 | 0.022605 | 0.0 | 0.03 Output | 0.00011025 | 0.00011025 | 0.00011025 | 0.0 | 0.00 Modify | 0.12272 | 0.12272 | 0.12272 | 0.0 | 0.16 Other | | 0.01081 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6150 ave 6150 max 6150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540938 ave 540938 max 540938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540938 Ave neighs/atom = 135.2345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.803102145509, Press = -0.58223419102745 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17519.628 -17519.628 -17656.965 -17656.965 265.6884 265.6884 44088.917 44088.917 55.146853 55.146853 46000 -17517.39 -17517.39 -17658.599 -17658.599 273.17894 273.17894 44059.761 44059.761 1151.3794 1151.3794 Loop time of 75.6476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.013 hours/ns, 13.219 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.491 | 75.491 | 75.491 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 0.03 Output | 4.9884e-05 | 4.9884e-05 | 4.9884e-05 | 0.0 | 0.00 Modify | 0.12277 | 0.12277 | 0.12277 | 0.0 | 0.16 Other | | 0.01102 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6153 ave 6153 max 6153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541098 ave 541098 max 541098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541098 Ave neighs/atom = 135.2745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.806889722813, Press = 0.20491008059513 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17517.39 -17517.39 -17658.599 -17658.599 273.17894 273.17894 44059.761 44059.761 1151.3794 1151.3794 47000 -17513.906 -17513.906 -17660.031 -17660.031 282.68839 282.68839 44129.591 44129.591 -1744.4428 -1744.4428 Loop time of 75.5133 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.976 hours/ns, 13.243 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.357 | 75.357 | 75.357 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022596 | 0.022596 | 0.022596 | 0.0 | 0.03 Output | 5.0374e-05 | 5.0374e-05 | 5.0374e-05 | 0.0 | 0.00 Modify | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.16 Other | | 0.01085 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6149 ave 6149 max 6149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541074 ave 541074 max 541074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541074 Ave neighs/atom = 135.2685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.794660155033, Press = 0.535915761214703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17513.906 -17513.906 -17660.031 -17660.031 282.68839 282.68839 44129.591 44129.591 -1744.4428 -1744.4428 48000 -17521.023 -17521.023 -17659.954 -17659.954 268.77098 268.77098 44115.955 44115.955 -1318.1452 -1318.1452 Loop time of 75.6928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.026 hours/ns, 13.211 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.536 | 75.536 | 75.536 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022607 | 0.022607 | 0.022607 | 0.0 | 0.03 Output | 5.2789e-05 | 5.2789e-05 | 5.2789e-05 | 0.0 | 0.00 Modify | 0.12269 | 0.12269 | 0.12269 | 0.0 | 0.16 Other | | 0.01106 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540772 ave 540772 max 540772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540772 Ave neighs/atom = 135.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.784261910524, Press = -1.99952020453873 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17521.023 -17521.023 -17659.954 -17659.954 268.77098 268.77098 44115.955 44115.955 -1318.1452 -1318.1452 49000 -17515.968 -17515.968 -17657.019 -17657.019 272.87274 272.87274 44003.003 44003.003 3685.7007 3685.7007 Loop time of 75.4237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.951 hours/ns, 13.258 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.267 | 75.267 | 75.267 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022654 | 0.022654 | 0.022654 | 0.0 | 0.03 Output | 5.3421e-05 | 5.3421e-05 | 5.3421e-05 | 0.0 | 0.00 Modify | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.16 Other | | 0.01085 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540916 ave 540916 max 540916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540916 Ave neighs/atom = 135.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.773761741225, Press = 0.348728570546839 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17515.968 -17515.968 -17657.019 -17657.019 272.87274 272.87274 44003.003 44003.003 3685.7007 3685.7007 50000 -17511.054 -17511.054 -17652.548 -17652.548 273.73083 273.73083 44121.995 44121.995 -772.6937 -772.6937 Loop time of 75.7486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.041 hours/ns, 13.202 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.592 | 75.592 | 75.592 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022905 | 0.022905 | 0.022905 | 0.0 | 0.03 Output | 5.2519e-05 | 5.2519e-05 | 5.2519e-05 | 0.0 | 0.00 Modify | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.16 Other | | 0.01103 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6233 ave 6233 max 6233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541378 ave 541378 max 541378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541378 Ave neighs/atom = 135.3445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.769240261808, Press = 0.685514434938311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17511.054 -17511.054 -17652.548 -17652.548 273.73083 273.73083 44121.995 44121.995 -772.6937 -772.6937 51000 -17517.069 -17517.069 -17656.952 -17656.952 270.61299 270.61299 44103.439 44103.439 -463.25362 -463.25362 Loop time of 75.573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.993 hours/ns, 13.232 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.417 | 75.417 | 75.417 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022413 | 0.022413 | 0.022413 | 0.0 | 0.03 Output | 5.891e-05 | 5.891e-05 | 5.891e-05 | 0.0 | 0.00 Modify | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.16 Other | | 0.01097 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6086 ave 6086 max 6086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541004 ave 541004 max 541004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541004 Ave neighs/atom = 135.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.793535715056, Press = -0.557398398827593 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17517.069 -17517.069 -17656.952 -17656.952 270.61299 270.61299 44103.439 44103.439 -463.25362 -463.25362 52000 -17510.824 -17510.824 -17653.671 -17653.671 276.34763 276.34763 44070.427 44070.427 1269.9823 1269.9823 Loop time of 75.6504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.014 hours/ns, 13.219 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.494 | 75.494 | 75.494 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022618 | 0.022618 | 0.022618 | 0.0 | 0.03 Output | 6.4962e-05 | 6.4962e-05 | 6.4962e-05 | 0.0 | 0.00 Modify | 0.12251 | 0.12251 | 0.12251 | 0.0 | 0.16 Other | | 0.01101 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6154 ave 6154 max 6154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541024 ave 541024 max 541024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541024 Ave neighs/atom = 135.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.837507552167, Press = 0.0672263058423444 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17510.824 -17510.824 -17653.671 -17653.671 276.34763 276.34763 44070.427 44070.427 1269.9823 1269.9823 53000 -17517.218 -17517.218 -17658.862 -17658.862 274.02064 274.02064 44104.904 44104.904 -700.64761 -700.64761 Loop time of 75.7329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.037 hours/ns, 13.204 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.576 | 75.576 | 75.576 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022596 | 0.022596 | 0.022596 | 0.0 | 0.03 Output | 4.9413e-05 | 4.9413e-05 | 4.9413e-05 | 0.0 | 0.00 Modify | 0.12281 | 0.12281 | 0.12281 | 0.0 | 0.16 Other | | 0.01106 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541216 ave 541216 max 541216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541216 Ave neighs/atom = 135.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.860358538481, Press = 0.946636249699059 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17517.218 -17517.218 -17658.862 -17658.862 274.02064 274.02064 44104.904 44104.904 -700.64761 -700.64761 54000 -17520.282 -17520.282 -17658.424 -17658.424 267.24383 267.24383 44119.911 44119.911 -1371.9943 -1371.9943 Loop time of 75.6052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 21.001 hours/ns, 13.227 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.449 | 75.449 | 75.449 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022703 | 0.022703 | 0.022703 | 0.0 | 0.03 Output | 6.7276e-05 | 6.7276e-05 | 6.7276e-05 | 0.0 | 0.00 Modify | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.16 Other | | 0.01087 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6191 ave 6191 max 6191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540976 ave 540976 max 540976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540976 Ave neighs/atom = 135.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867971182919, Press = -1.18452614160889 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17520.282 -17520.282 -17658.424 -17658.424 267.24383 267.24383 44119.911 44119.911 -1371.9943 -1371.9943 55000 -17513.966 -17513.966 -17654.768 -17654.768 272.39015 272.39015 44031.05 44031.05 2740.0202 2740.0202 Loop time of 75.6715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.020 hours/ns, 13.215 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.515 | 75.515 | 75.515 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022519 | 0.022519 | 0.022519 | 0.0 | 0.03 Output | 6.6715e-05 | 6.6715e-05 | 6.6715e-05 | 0.0 | 0.00 Modify | 0.12277 | 0.12277 | 0.12277 | 0.0 | 0.16 Other | | 0.01099 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540912 ave 540912 max 540912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540912 Ave neighs/atom = 135.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879868760516, Press = 0.0453012238582861 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17513.966 -17513.966 -17654.768 -17654.768 272.39015 272.39015 44031.05 44031.05 2740.0202 2740.0202 56000 -17512.247 -17512.247 -17656.215 -17656.215 278.51536 278.51536 44108.288 44108.288 -551.99163 -551.99163 Loop time of 75.7144 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.032 hours/ns, 13.208 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.558 | 75.558 | 75.558 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022777 | 0.022777 | 0.022777 | 0.0 | 0.03 Output | 7.0222e-05 | 7.0222e-05 | 7.0222e-05 | 0.0 | 0.00 Modify | 0.12265 | 0.12265 | 0.12265 | 0.0 | 0.16 Other | | 0.01083 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6228 ave 6228 max 6228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541324 ave 541324 max 541324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541324 Ave neighs/atom = 135.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.891159310477, Press = 0.574158045950158 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17512.247 -17512.247 -17656.215 -17656.215 278.51536 278.51536 44108.288 44108.288 -551.99163 -551.99163 57000 -17517.245 -17517.245 -17658.631 -17658.631 273.52044 273.52044 44103.923 44103.923 -753.47431 -753.47431 Loop time of 75.7447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.040 hours/ns, 13.202 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.588 | 75.588 | 75.588 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022605 | 0.022605 | 0.022605 | 0.0 | 0.03 Output | 5.8169e-05 | 5.8169e-05 | 5.8169e-05 | 0.0 | 0.00 Modify | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.16 Other | | 0.01108 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6160 ave 6160 max 6160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540892 ave 540892 max 540892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540892 Ave neighs/atom = 135.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.93486696452, Press = -0.3037892864791 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17517.245 -17517.245 -17658.631 -17658.631 273.52044 273.52044 44103.923 44103.923 -753.47431 -753.47431 58000 -17513.617 -17513.617 -17656.676 -17656.676 276.7575 276.7575 44067.027 44067.027 1070.3972 1070.3972 Loop time of 75.7547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.043 hours/ns, 13.200 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.599 | 75.599 | 75.599 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022503 | 0.022503 | 0.022503 | 0.0 | 0.03 Output | 6.6515e-05 | 6.6515e-05 | 6.6515e-05 | 0.0 | 0.00 Modify | 0.12271 | 0.12271 | 0.12271 | 0.0 | 0.16 Other | | 0.0109 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133 ave 6133 max 6133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540884 ave 540884 max 540884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540884 Ave neighs/atom = 135.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.950215092604, Press = -0.267417050461946 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17513.617 -17513.617 -17656.676 -17656.676 276.7575 276.7575 44067.027 44067.027 1070.3972 1070.3972 59000 -17518.939 -17518.939 -17659.523 -17659.523 271.96947 271.96947 44087.529 44087.529 -80.092027 -80.092027 Loop time of 75.6252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.007 hours/ns, 13.223 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.469 | 75.469 | 75.469 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022471 | 0.022471 | 0.022471 | 0.0 | 0.03 Output | 5.324e-05 | 5.324e-05 | 5.324e-05 | 0.0 | 0.00 Modify | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.16 Other | | 0.011 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541126 ave 541126 max 541126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541126 Ave neighs/atom = 135.2815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.960123247803, Press = 0.917944077264744 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17518.939 -17518.939 -17659.523 -17659.523 271.96947 271.96947 44087.529 44087.529 -80.092027 -80.092027 60000 -17518.045 -17518.045 -17659.351 -17659.351 273.36575 273.36575 44173.647 44173.647 -3625.9213 -3625.9213 Loop time of 75.7455 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.040 hours/ns, 13.202 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.589 | 75.589 | 75.589 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022667 | 0.022667 | 0.022667 | 0.0 | 0.03 Output | 5.7318e-05 | 5.7318e-05 | 5.7318e-05 | 0.0 | 0.00 Modify | 0.12271 | 0.12271 | 0.12271 | 0.0 | 0.16 Other | | 0.0108 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6178 ave 6178 max 6178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540920 ave 540920 max 540920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540920 Ave neighs/atom = 135.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.954382748958, Press = -0.746914447697152 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17518.045 -17518.045 -17659.351 -17659.351 273.36575 273.36575 44173.647 44173.647 -3625.9213 -3625.9213 61000 -17517.875 -17517.875 -17657.907 -17657.907 270.90215 270.90215 44039.998 44039.998 1980.5425 1980.5425 Loop time of 75.6864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.024 hours/ns, 13.212 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.53 | 75.53 | 75.53 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022526 | 0.022526 | 0.022526 | 0.0 | 0.03 Output | 5.5474e-05 | 5.5474e-05 | 5.5474e-05 | 0.0 | 0.00 Modify | 0.12265 | 0.12265 | 0.12265 | 0.0 | 0.16 Other | | 0.01098 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061 ave 6061 max 6061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540608 ave 540608 max 540608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540608 Ave neighs/atom = 135.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.936592544333, Press = -0.549386976920757 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17517.875 -17517.875 -17657.907 -17657.907 270.90215 270.90215 44039.998 44039.998 1980.5425 1980.5425 62000 -17517.868 -17517.868 -17659.883 -17659.883 274.73722 274.73722 44077.739 44077.739 290.77004 290.77004 Loop time of 75.7063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.030 hours/ns, 13.209 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.55 | 75.55 | 75.55 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022633 | 0.022633 | 0.022633 | 0.0 | 0.03 Output | 5.1537e-05 | 5.1537e-05 | 5.1537e-05 | 0.0 | 0.00 Modify | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.16 Other | | 0.01086 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6158 ave 6158 max 6158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541300 ave 541300 max 541300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541300 Ave neighs/atom = 135.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.956022415372, Press = 0.948941828589274 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17517.868 -17517.868 -17659.883 -17659.883 274.73722 274.73722 44077.739 44077.739 290.77004 290.77004 63000 -17513.353 -17513.353 -17653.519 -17653.519 271.16086 271.16086 44130.251 44130.251 -1298.9781 -1298.9781 Loop time of 75.7282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.036 hours/ns, 13.205 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.572 | 75.572 | 75.572 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022632 | 0.022632 | 0.022632 | 0.0 | 0.03 Output | 5.1777e-05 | 5.1777e-05 | 5.1777e-05 | 0.0 | 0.00 Modify | 0.12255 | 0.12255 | 0.12255 | 0.0 | 0.16 Other | | 0.01105 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151 ave 6151 max 6151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541042 ave 541042 max 541042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541042 Ave neighs/atom = 135.2605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943669336446, Press = 0.0442337386722067 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17513.353 -17513.353 -17653.519 -17653.519 271.16086 271.16086 44130.251 44130.251 -1298.9781 -1298.9781 64000 -17518.322 -17518.322 -17657.287 -17657.287 268.83798 268.83798 44070.9 44070.9 765.69692 765.69692 Loop time of 75.838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.139 ns/day, 21.066 hours/ns, 13.186 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.682 | 75.682 | 75.682 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022578 | 0.022578 | 0.022578 | 0.0 | 0.03 Output | 5.36e-05 | 5.36e-05 | 5.36e-05 | 0.0 | 0.00 Modify | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.16 Other | | 0.01088 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540922 ave 540922 max 540922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540922 Ave neighs/atom = 135.2305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.935584562288, Press = -0.392944957121367 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17518.322 -17518.322 -17657.287 -17657.287 268.83798 268.83798 44070.9 44070.9 765.69692 765.69692 65000 -17513.791 -17513.791 -17656.624 -17656.624 276.31995 276.31995 44076.873 44076.873 665.71526 665.71526 Loop time of 75.7261 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.035 hours/ns, 13.205 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.57 | 75.57 | 75.57 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022655 | 0.022655 | 0.022655 | 0.0 | 0.03 Output | 7.3368e-05 | 7.3368e-05 | 7.3368e-05 | 0.0 | 0.00 Modify | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.16 Other | | 0.01102 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6164 ave 6164 max 6164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541152 ave 541152 max 541152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541152 Ave neighs/atom = 135.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.919285583301, Press = 0.684933417653124 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17513.791 -17513.791 -17656.624 -17656.624 276.31995 276.31995 44076.873 44076.873 665.71526 665.71526 66000 -17521.845 -17521.845 -17659.487 -17659.487 266.27752 266.27752 44136.78 44136.78 -2178.8863 -2178.8863 Loop time of 75.6233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 21.006 hours/ns, 13.223 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.467 | 75.467 | 75.467 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022578 | 0.022578 | 0.022578 | 0.0 | 0.03 Output | 6.4942e-05 | 6.4942e-05 | 6.4942e-05 | 0.0 | 0.00 Modify | 0.12253 | 0.12253 | 0.12253 | 0.0 | 0.16 Other | | 0.01099 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541172 ave 541172 max 541172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541172 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.892463099639, Press = 0.151694750496043 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17521.845 -17521.845 -17659.487 -17659.487 266.27752 266.27752 44136.78 44136.78 -2178.8863 -2178.8863 67000 -17515.549 -17515.549 -17657.446 -17657.446 274.51101 274.51101 44062.621 44062.621 1092.6874 1092.6874 Loop time of 75.6526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.015 hours/ns, 13.218 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.497 | 75.497 | 75.497 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022596 | 0.022596 | 0.022596 | 0.0 | 0.03 Output | 8.6122e-05 | 8.6122e-05 | 8.6122e-05 | 0.0 | 0.00 Modify | 0.12254 | 0.12254 | 0.12254 | 0.0 | 0.16 Other | | 0.01085 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540724 ave 540724 max 540724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540724 Ave neighs/atom = 135.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886216522423, Press = -0.810294942157873 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17515.549 -17515.549 -17657.446 -17657.446 274.51101 274.51101 44062.621 44062.621 1092.6874 1092.6874 68000 -17517.298 -17517.298 -17657.674 -17657.674 271.56822 271.56822 44050.905 44050.905 1559.2431 1559.2431 Loop time of 75.5717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.992 hours/ns, 13.232 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.415 | 75.415 | 75.415 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022571 | 0.022571 | 0.022571 | 0.0 | 0.03 Output | 5.9272e-05 | 5.9272e-05 | 5.9272e-05 | 0.0 | 0.00 Modify | 0.12265 | 0.12265 | 0.12265 | 0.0 | 0.16 Other | | 0.01101 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541270 ave 541270 max 541270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541270 Ave neighs/atom = 135.3175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.866476318068, Press = 0.749212560830091 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17517.298 -17517.298 -17657.674 -17657.674 271.56822 271.56822 44050.905 44050.905 1559.2431 1559.2431 69000 -17517.63 -17517.63 -17659.861 -17659.861 275.15531 275.15531 44109.405 44109.405 -1086.3365 -1086.3365 Loop time of 75.5816 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.995 hours/ns, 13.231 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.425 | 75.425 | 75.425 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022756 | 0.022756 | 0.022756 | 0.0 | 0.03 Output | 6.3439e-05 | 6.3439e-05 | 6.3439e-05 | 0.0 | 0.00 Modify | 0.12259 | 0.12259 | 0.12259 | 0.0 | 0.16 Other | | 0.011 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6195 ave 6195 max 6195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541270 ave 541270 max 541270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541270 Ave neighs/atom = 135.3175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885472932816, Press = 0.234565980235585 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17517.63 -17517.63 -17659.861 -17659.861 275.15531 275.15531 44109.405 44109.405 -1086.3365 -1086.3365 70000 -17513.584 -17513.584 -17656.797 -17656.797 277.05472 277.05472 44091.554 44091.554 44.576403 44.576403 Loop time of 75.6565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.016 hours/ns, 13.218 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.5 | 75.5 | 75.5 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022485 | 0.022485 | 0.022485 | 0.0 | 0.03 Output | 6.4421e-05 | 6.4421e-05 | 6.4421e-05 | 0.0 | 0.00 Modify | 0.12255 | 0.12255 | 0.12255 | 0.0 | 0.16 Other | | 0.01106 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541010 ave 541010 max 541010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541010 Ave neighs/atom = 135.2525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902456339289, Press = -0.11630911120062 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17513.584 -17513.584 -17656.797 -17656.797 277.05472 277.05472 44091.554 44091.554 44.576403 44.576403 71000 -17516.662 -17516.662 -17656.511 -17656.511 270.54786 270.54786 44079.038 44079.038 485.45914 485.45914 Loop time of 75.6479 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.013 hours/ns, 13.219 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.492 | 75.492 | 75.492 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.03 Output | 6.5493e-05 | 6.5493e-05 | 6.5493e-05 | 0.0 | 0.00 Modify | 0.12255 | 0.12255 | 0.12255 | 0.0 | 0.16 Other | | 0.01101 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541012 ave 541012 max 541012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541012 Ave neighs/atom = 135.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906058958983, Press = 0.377557535824309 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17516.662 -17516.662 -17656.511 -17656.511 270.54786 270.54786 44079.038 44079.038 485.45914 485.45914 72000 -17513.895 -17513.895 -17656.443 -17656.443 275.7676 275.7676 44141.217 44141.217 -2030.9655 -2030.9655 Loop time of 75.7058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.029 hours/ns, 13.209 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.549 | 75.549 | 75.549 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022627 | 0.022627 | 0.022627 | 0.0 | 0.03 Output | 6.2718e-05 | 6.2718e-05 | 6.2718e-05 | 0.0 | 0.00 Modify | 0.12286 | 0.12286 | 0.12286 | 0.0 | 0.16 Other | | 0.01105 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541150 ave 541150 max 541150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541150 Ave neighs/atom = 135.2875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910799572483, Press = 0.168248174444488 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17513.895 -17513.895 -17656.443 -17656.443 275.7676 275.7676 44141.217 44141.217 -2030.9655 -2030.9655 73000 -17514.33 -17514.33 -17654.256 -17654.256 270.69559 270.69559 44074.463 44074.463 868.59851 868.59851 Loop time of 75.7661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.046 hours/ns, 13.199 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.61 | 75.61 | 75.61 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022478 | 0.022478 | 0.022478 | 0.0 | 0.03 Output | 6.8238e-05 | 6.8238e-05 | 6.8238e-05 | 0.0 | 0.00 Modify | 0.1226 | 0.1226 | 0.1226 | 0.0 | 0.16 Other | | 0.01103 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540898 ave 540898 max 540898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540898 Ave neighs/atom = 135.2245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.920830544274, Press = -0.647722593599714 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17514.33 -17514.33 -17654.256 -17654.256 270.69559 270.69559 44074.463 44074.463 868.59851 868.59851 74000 -17517.902 -17517.902 -17657.701 -17657.701 270.45048 270.45048 44054.265 44054.265 1352.9098 1352.9098 Loop time of 75.5722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.992 hours/ns, 13.232 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.416 | 75.416 | 75.416 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022556 | 0.022556 | 0.022556 | 0.0 | 0.03 Output | 6.6956e-05 | 6.6956e-05 | 6.6956e-05 | 0.0 | 0.00 Modify | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.16 Other | | 0.01098 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6139 ave 6139 max 6139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541362 ave 541362 max 541362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541362 Ave neighs/atom = 135.3405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.948655022494, Press = 0.631433605467129 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17517.902 -17517.902 -17657.701 -17657.701 270.45048 270.45048 44054.265 44054.265 1352.9098 1352.9098 75000 -17513.652 -17513.652 -17652.812 -17652.812 269.21425 269.21425 44128.7 44128.7 -1242.2878 -1242.2878 Loop time of 75.6586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.016 hours/ns, 13.217 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.502 | 75.502 | 75.502 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 0.03 Output | 7.4129e-05 | 7.4129e-05 | 7.4129e-05 | 0.0 | 0.00 Modify | 0.12252 | 0.12252 | 0.12252 | 0.0 | 0.16 Other | | 0.01087 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6175 ave 6175 max 6175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541260 ave 541260 max 541260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541260 Ave neighs/atom = 135.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.956679563519, Press = 0.205961451914548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17513.652 -17513.652 -17652.812 -17652.812 269.21425 269.21425 44128.7 44128.7 -1242.2878 -1242.2878 76000 -17518.281 -17518.281 -17659.584 -17659.584 273.35923 273.35923 44087.101 44087.101 -112.04022 -112.04022 Loop time of 75.6353 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.010 hours/ns, 13.221 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.479 | 75.479 | 75.479 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022732 | 0.022732 | 0.022732 | 0.0 | 0.03 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.12252 | 0.12252 | 0.12252 | 0.0 | 0.16 Other | | 0.01085 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6165 ave 6165 max 6165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541160 ave 541160 max 541160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541160 Ave neighs/atom = 135.29 Neighbor list builds = 0 Dangerous builds = 0 44090.4803105758 LAMMPS calculation completed