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 = 2.8510002 2.8510002 2.8510002 Created orthogonal box = (0 0 0) to (28.510002 28.510002 28.510002) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.510002 28.510002 28.510002) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23173.504770342 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_492310898779_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8493.9163 -8493.9163 -8579.9993 -8579.9993 333.15 333.15 23173.505 23173.505 3967.7675 3967.7675 1000 -8403.7286 -8403.7286 -8489.8359 -8489.8359 333.24453 333.24453 23447.443 23447.443 -2746.5663 -2746.5663 Loop time of 24.7187 on 1 procs for 1000 steps with 2000 atoms Performance: 3.495 ns/day, 6.866 hours/ns, 40.455 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.637 | 24.637 | 24.637 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015219 | 0.015219 | 0.015219 | 0.0 | 0.06 Output | 0.00016847 | 0.00016847 | 0.00016847 | 0.0 | 0.00 Modify | 0.060263 | 0.060263 | 0.060263 | 0.0 | 0.24 Other | | 0.005578 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8403.7286 -8403.7286 -8489.8359 -8489.8359 333.24453 333.24453 23447.443 23447.443 -2746.5663 -2746.5663 2000 -8403.715 -8403.715 -8487.6913 -8487.6913 324.99667 324.99667 23387.091 23387.091 1591.3564 1591.3564 Loop time of 27.4954 on 1 procs for 1000 steps with 2000 atoms Performance: 3.142 ns/day, 7.638 hours/ns, 36.370 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 | 27.416 | 27.416 | 27.416 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014817 | 0.014817 | 0.014817 | 0.0 | 0.05 Output | 6.421e-05 | 6.421e-05 | 6.421e-05 | 0.0 | 0.00 Modify | 0.059177 | 0.059177 | 0.059177 | 0.0 | 0.22 Other | | 0.005286 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128444 ave 128444 max 128444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128444 Ave neighs/atom = 64.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8403.715 -8403.715 -8487.6913 -8487.6913 324.99667 324.99667 23387.091 23387.091 1591.3564 1591.3564 3000 -8404.8274 -8404.8274 -8491.7737 -8491.7737 336.4914 336.4914 23411.793 23411.793 -405.02792 -405.02792 Loop time of 27.644 on 1 procs for 1000 steps with 2000 atoms Performance: 3.125 ns/day, 7.679 hours/ns, 36.174 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 | 27.565 | 27.565 | 27.565 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014792 | 0.014792 | 0.014792 | 0.0 | 0.05 Output | 6.4732e-05 | 6.4732e-05 | 6.4732e-05 | 0.0 | 0.00 Modify | 0.059204 | 0.059204 | 0.059204 | 0.0 | 0.21 Other | | 0.005165 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 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: 128480 ave 128480 max 128480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128480 Ave neighs/atom = 64.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8404.8274 -8404.8274 -8491.7737 -8491.7737 336.4914 336.4914 23411.793 23411.793 -405.02792 -405.02792 4000 -8403.0026 -8403.0026 -8489.3718 -8489.3718 334.25761 334.25761 23421.335 23421.335 -661.63279 -661.63279 Loop time of 27.6039 on 1 procs for 1000 steps with 2000 atoms Performance: 3.130 ns/day, 7.668 hours/ns, 36.227 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 | 27.525 | 27.525 | 27.525 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014776 | 0.014776 | 0.014776 | 0.0 | 0.05 Output | 6.5543e-05 | 6.5543e-05 | 6.5543e-05 | 0.0 | 0.00 Modify | 0.059158 | 0.059158 | 0.059158 | 0.0 | 0.21 Other | | 0.005138 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 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: 128340 ave 128340 max 128340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128340 Ave neighs/atom = 64.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8403.0026 -8403.0026 -8489.3718 -8489.3718 334.25761 334.25761 23421.335 23421.335 -661.63279 -661.63279 5000 -8405.7533 -8405.7533 -8490.7394 -8490.7394 328.90509 328.90509 23388.57 23388.57 1313.6973 1313.6973 Loop time of 27.636 on 1 procs for 1000 steps with 2000 atoms Performance: 3.126 ns/day, 7.677 hours/ns, 36.185 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 | 27.556 | 27.556 | 27.556 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014816 | 0.014816 | 0.014816 | 0.0 | 0.05 Output | 4.9503e-05 | 4.9503e-05 | 4.9503e-05 | 0.0 | 0.00 Modify | 0.059595 | 0.059595 | 0.059595 | 0.0 | 0.22 Other | | 0.005155 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128412 ave 128412 max 128412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128412 Ave neighs/atom = 64.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.028943441429, Press = -621.658143320643 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8405.7533 -8405.7533 -8490.7394 -8490.7394 328.90509 328.90509 23388.57 23388.57 1313.6973 1313.6973 6000 -8403.8841 -8403.8841 -8490.3271 -8490.3271 334.54364 334.54364 23428.241 23428.241 -1415.2546 -1415.2546 Loop time of 27.7027 on 1 procs for 1000 steps with 2000 atoms Performance: 3.119 ns/day, 7.695 hours/ns, 36.098 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 | 27.621 | 27.621 | 27.621 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014848 | 0.014848 | 0.014848 | 0.0 | 0.05 Output | 5.1917e-05 | 5.1917e-05 | 5.1917e-05 | 0.0 | 0.00 Modify | 0.061598 | 0.061598 | 0.061598 | 0.0 | 0.22 Other | | 0.005175 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128430 ave 128430 max 128430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128430 Ave neighs/atom = 64.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.11701546795, Press = -41.3605425392415 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8403.8841 -8403.8841 -8490.3271 -8490.3271 334.54364 334.54364 23428.241 23428.241 -1415.2546 -1415.2546 7000 -8401.4557 -8401.4557 -8489.3681 -8489.3681 340.23024 340.23024 23395.857 23395.857 1149.9076 1149.9076 Loop time of 27.6832 on 1 procs for 1000 steps with 2000 atoms Performance: 3.121 ns/day, 7.690 hours/ns, 36.123 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 | 27.602 | 27.602 | 27.602 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014797 | 0.014797 | 0.014797 | 0.0 | 0.05 Output | 3.4846e-05 | 3.4846e-05 | 3.4846e-05 | 0.0 | 0.00 Modify | 0.06154 | 0.06154 | 0.06154 | 0.0 | 0.22 Other | | 0.005182 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128440 ave 128440 max 128440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128440 Ave neighs/atom = 64.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.79597779069, Press = -13.7745837157323 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8401.4557 -8401.4557 -8489.3681 -8489.3681 340.23024 340.23024 23395.857 23395.857 1149.9076 1149.9076 8000 -8404.0355 -8404.0355 -8489.7076 -8489.7076 331.55961 331.55961 23423.18 23423.18 -979.16093 -979.16093 Loop time of 27.7615 on 1 procs for 1000 steps with 2000 atoms Performance: 3.112 ns/day, 7.712 hours/ns, 36.021 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 | 27.68 | 27.68 | 27.68 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014799 | 0.014799 | 0.014799 | 0.0 | 0.05 Output | 5.4923e-05 | 5.4923e-05 | 5.4923e-05 | 0.0 | 0.00 Modify | 0.061562 | 0.061562 | 0.061562 | 0.0 | 0.22 Other | | 0.005197 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128392 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.428637674364, Press = -19.0000741225045 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8404.0355 -8404.0355 -8489.7076 -8489.7076 331.55961 331.55961 23423.18 23423.18 -979.16093 -979.16093 9000 -8407.1706 -8407.1706 -8492.8001 -8492.8001 331.39507 331.39507 23383.044 23383.044 1370.758 1370.758 Loop time of 27.5761 on 1 procs for 1000 steps with 2000 atoms Performance: 3.133 ns/day, 7.660 hours/ns, 36.263 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 | 27.494 | 27.494 | 27.494 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014857 | 0.014857 | 0.014857 | 0.0 | 0.05 Output | 3.7811e-05 | 3.7811e-05 | 3.7811e-05 | 0.0 | 0.00 Modify | 0.061555 | 0.061555 | 0.061555 | 0.0 | 0.22 Other | | 0.005188 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128400 ave 128400 max 128400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128400 Ave neighs/atom = 64.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.804097489096, Press = -1.52018311920995 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8407.1706 -8407.1706 -8492.8001 -8492.8001 331.39507 331.39507 23383.044 23383.044 1370.758 1370.758 10000 -8402.4758 -8402.4758 -8488.7506 -8488.7506 333.89206 333.89206 23432.307 23432.307 -1386.2383 -1386.2383 Loop time of 27.7026 on 1 procs for 1000 steps with 2000 atoms Performance: 3.119 ns/day, 7.695 hours/ns, 36.098 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 | 27.621 | 27.621 | 27.621 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014801 | 0.014801 | 0.014801 | 0.0 | 0.05 Output | 5.4002e-05 | 5.4002e-05 | 5.4002e-05 | 0.0 | 0.00 Modify | 0.061607 | 0.061607 | 0.061607 | 0.0 | 0.22 Other | | 0.005197 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128444 ave 128444 max 128444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128444 Ave neighs/atom = 64.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.072027187899, Press = -30.2200336375677 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8402.4758 -8402.4758 -8488.7506 -8488.7506 333.89206 333.89206 23432.307 23432.307 -1386.2383 -1386.2383 11000 -8401.755 -8401.755 -8487.9112 -8487.9112 333.43312 333.43312 23419.447 23419.447 -484.01445 -484.01445 Loop time of 27.7857 on 1 procs for 1000 steps with 2000 atoms Performance: 3.110 ns/day, 7.718 hours/ns, 35.990 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 | 27.704 | 27.704 | 27.704 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01478 | 0.01478 | 0.01478 | 0.0 | 0.05 Output | 3.7139e-05 | 3.7139e-05 | 3.7139e-05 | 0.0 | 0.00 Modify | 0.061644 | 0.061644 | 0.061644 | 0.0 | 0.22 Other | | 0.005174 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 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: 128382 ave 128382 max 128382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128382 Ave neighs/atom = 64.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.17557392118, Press = 9.08525115821914 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8401.755 -8401.755 -8487.9112 -8487.9112 333.43312 333.43312 23419.447 23419.447 -484.01445 -484.01445 12000 -8405.9355 -8405.9355 -8490.3944 -8490.3944 326.86469 326.86469 23390.256 23390.256 1079.9318 1079.9318 Loop time of 27.7565 on 1 procs for 1000 steps with 2000 atoms Performance: 3.113 ns/day, 7.710 hours/ns, 36.028 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 | 27.675 | 27.675 | 27.675 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014839 | 0.014839 | 0.014839 | 0.0 | 0.05 Output | 5.4572e-05 | 5.4572e-05 | 5.4572e-05 | 0.0 | 0.00 Modify | 0.061627 | 0.061627 | 0.061627 | 0.0 | 0.22 Other | | 0.005175 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128450 ave 128450 max 128450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128450 Ave neighs/atom = 64.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.216959739966, Press = -11.3496214301327 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8405.9355 -8405.9355 -8490.3944 -8490.3944 326.86469 326.86469 23390.256 23390.256 1079.9318 1079.9318 13000 -8402.0809 -8402.0809 -8490.0107 -8490.0107 340.29744 340.29744 23427.522 23427.522 -1189.5032 -1189.5032 Loop time of 27.7273 on 1 procs for 1000 steps with 2000 atoms Performance: 3.116 ns/day, 7.702 hours/ns, 36.065 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 | 27.646 | 27.646 | 27.646 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 0.05 Output | 3.754e-05 | 3.754e-05 | 3.754e-05 | 0.0 | 0.00 Modify | 0.061592 | 0.061592 | 0.061592 | 0.0 | 0.22 Other | | 0.005199 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128432 ave 128432 max 128432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128432 Ave neighs/atom = 64.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.578036253688, Press = -3.85789983757859 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8402.0809 -8402.0809 -8490.0107 -8490.0107 340.29744 340.29744 23427.522 23427.522 -1189.5032 -1189.5032 14000 -8404.1172 -8404.1172 -8490.4577 -8490.4577 334.14646 334.14646 23382.926 23382.926 1684.8466 1684.8466 Loop time of 27.675 on 1 procs for 1000 steps with 2000 atoms Performance: 3.122 ns/day, 7.688 hours/ns, 36.134 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 | 27.593 | 27.593 | 27.593 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 0.05 Output | 8.8957e-05 | 8.8957e-05 | 8.8957e-05 | 0.0 | 0.00 Modify | 0.061609 | 0.061609 | 0.061609 | 0.0 | 0.22 Other | | 0.005202 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 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: 128380 ave 128380 max 128380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128380 Ave neighs/atom = 64.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.655907635846, Press = -3.65342135459393 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8404.1172 -8404.1172 -8490.4577 -8490.4577 334.14646 334.14646 23382.926 23382.926 1684.8466 1684.8466 15000 -8405.4384 -8405.4384 -8490.4804 -8490.4804 329.12159 329.12159 23433.833 23433.833 -1979.6339 -1979.6339 Loop time of 27.6054 on 1 procs for 1000 steps with 2000 atoms Performance: 3.130 ns/day, 7.668 hours/ns, 36.225 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 | 27.524 | 27.524 | 27.524 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014928 | 0.014928 | 0.014928 | 0.0 | 0.05 Output | 3.6178e-05 | 3.6178e-05 | 3.6178e-05 | 0.0 | 0.00 Modify | 0.061634 | 0.061634 | 0.061634 | 0.0 | 0.22 Other | | 0.005197 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128432 ave 128432 max 128432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128432 Ave neighs/atom = 64.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.90575750918, Press = -6.85938008793946 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8405.4384 -8405.4384 -8490.4804 -8490.4804 329.12159 329.12159 23433.833 23433.833 -1979.6339 -1979.6339 16000 -8401.7733 -8401.7733 -8488.1417 -8488.1417 334.2546 334.2546 23377.576 23377.576 2392.8264 2392.8264 Loop time of 27.6668 on 1 procs for 1000 steps with 2000 atoms Performance: 3.123 ns/day, 7.685 hours/ns, 36.144 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 | 27.585 | 27.585 | 27.585 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014961 | 0.014961 | 0.014961 | 0.0 | 0.05 Output | 4.9473e-05 | 4.9473e-05 | 4.9473e-05 | 0.0 | 0.00 Modify | 0.061672 | 0.061672 | 0.061672 | 0.0 | 0.22 Other | | 0.005181 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128388 ave 128388 max 128388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128388 Ave neighs/atom = 64.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.870136437793, Press = 2.73768716898039 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8401.7733 -8401.7733 -8488.1417 -8488.1417 334.2546 334.2546 23377.576 23377.576 2392.8264 2392.8264 17000 -8405.3861 -8405.3861 -8492.6272 -8492.6272 337.63206 337.63206 23426.353 23426.353 -1543.0111 -1543.0111 Loop time of 27.8536 on 1 procs for 1000 steps with 2000 atoms Performance: 3.102 ns/day, 7.737 hours/ns, 35.902 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 | 27.772 | 27.772 | 27.772 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014839 | 0.014839 | 0.014839 | 0.0 | 0.05 Output | 3.737e-05 | 3.737e-05 | 3.737e-05 | 0.0 | 0.00 Modify | 0.061791 | 0.061791 | 0.061791 | 0.0 | 0.22 Other | | 0.005183 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128456 ave 128456 max 128456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128456 Ave neighs/atom = 64.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.001887266015, Press = -12.0014876876975 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8405.3861 -8405.3861 -8492.6272 -8492.6272 337.63206 337.63206 23426.353 23426.353 -1543.0111 -1543.0111 18000 -8401.9313 -8401.9313 -8492.4223 -8492.4223 350.20932 350.20932 23415.125 23415.125 -641.71814 -641.71814 Loop time of 27.7651 on 1 procs for 1000 steps with 2000 atoms Performance: 3.112 ns/day, 7.713 hours/ns, 36.016 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 | 27.683 | 27.683 | 27.683 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 0.05 Output | 3.8202e-05 | 3.8202e-05 | 3.8202e-05 | 0.0 | 0.00 Modify | 0.061812 | 0.061812 | 0.061812 | 0.0 | 0.22 Other | | 0.0052 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128364 ave 128364 max 128364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128364 Ave neighs/atom = 64.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.829231477811, Press = 2.28023425036644 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8401.9313 -8401.9313 -8492.4223 -8492.4223 350.20932 350.20932 23415.125 23415.125 -641.71814 -641.71814 19000 -8407.0811 -8407.0811 -8492.585 -8492.585 330.90902 330.90902 23404.173 23404.173 -131.0639 -131.0639 Loop time of 27.7008 on 1 procs for 1000 steps with 2000 atoms Performance: 3.119 ns/day, 7.695 hours/ns, 36.100 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 | 27.619 | 27.619 | 27.619 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 0.05 Output | 6.0142e-05 | 6.0142e-05 | 6.0142e-05 | 0.0 | 0.00 Modify | 0.061716 | 0.061716 | 0.061716 | 0.0 | 0.22 Other | | 0.005174 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128350 ave 128350 max 128350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128350 Ave neighs/atom = 64.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.698207891805, Press = -3.58787903077267 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8407.0811 -8407.0811 -8492.585 -8492.585 330.90902 330.90902 23404.173 23404.173 -131.0639 -131.0639 20000 -8405.4333 -8405.4333 -8490.6787 -8490.6787 329.90843 329.90843 23405.255 23405.255 110.43222 110.43222 Loop time of 27.7893 on 1 procs for 1000 steps with 2000 atoms Performance: 3.109 ns/day, 7.719 hours/ns, 35.985 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 | 27.708 | 27.708 | 27.708 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014783 | 0.014783 | 0.014783 | 0.0 | 0.05 Output | 3.8262e-05 | 3.8262e-05 | 3.8262e-05 | 0.0 | 0.00 Modify | 0.061577 | 0.061577 | 0.061577 | 0.0 | 0.22 Other | | 0.00517 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128384 ave 128384 max 128384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128384 Ave neighs/atom = 64.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.776829845533, Press = -0.639206459229498 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8405.4333 -8405.4333 -8490.6787 -8490.6787 329.90843 329.90843 23405.255 23405.255 110.43222 110.43222 21000 -8403.8213 -8403.8213 -8488.8374 -8488.8374 329.02141 329.02141 23393.239 23393.239 1166.0464 1166.0464 Loop time of 27.6792 on 1 procs for 1000 steps with 2000 atoms Performance: 3.121 ns/day, 7.689 hours/ns, 36.128 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 | 27.597 | 27.597 | 27.597 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 0.05 Output | 5.5393e-05 | 5.5393e-05 | 5.5393e-05 | 0.0 | 0.00 Modify | 0.061652 | 0.061652 | 0.061652 | 0.0 | 0.22 Other | | 0.005174 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128434 ave 128434 max 128434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128434 Ave neighs/atom = 64.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.850675486908, Press = -5.65984350589613 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8403.8213 -8403.8213 -8488.8374 -8488.8374 329.02141 329.02141 23393.239 23393.239 1166.0464 1166.0464 22000 -8410.7092 -8410.7092 -8493.3408 -8493.3408 319.7925 319.7925 23432.968 23432.968 -2263.4792 -2263.4792 Loop time of 27.6792 on 1 procs for 1000 steps with 2000 atoms Performance: 3.121 ns/day, 7.689 hours/ns, 36.128 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 | 27.598 | 27.598 | 27.598 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0148 | 0.0148 | 0.0148 | 0.0 | 0.05 Output | 3.725e-05 | 3.725e-05 | 3.725e-05 | 0.0 | 0.00 Modify | 0.061641 | 0.061641 | 0.061641 | 0.0 | 0.22 Other | | 0.005173 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128464 ave 128464 max 128464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128464 Ave neighs/atom = 64.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.792218530876, Press = 0.0613731351536963 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8410.7092 -8410.7092 -8493.3408 -8493.3408 319.7925 319.7925 23432.968 23432.968 -2263.4792 -2263.4792 23000 -8403.4683 -8403.4683 -8489.7914 -8489.7914 334.07922 334.07922 23354.429 23354.429 3818.5869 3818.5869 Loop time of 27.762 on 1 procs for 1000 steps with 2000 atoms Performance: 3.112 ns/day, 7.712 hours/ns, 36.020 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 | 27.68 | 27.68 | 27.68 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 0.05 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.061783 | 0.061783 | 0.061783 | 0.0 | 0.22 Other | | 0.005198 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128322 ave 128322 max 128322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128322 Ave neighs/atom = 64.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.623103916872, Press = -2.17921136102398 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8403.4683 -8403.4683 -8489.7914 -8489.7914 334.07922 334.07922 23354.429 23354.429 3818.5869 3818.5869 24000 -8409.4102 -8409.4102 -8492.1894 -8492.1894 320.36394 320.36394 23428.154 23428.154 -1877.2701 -1877.2701 Loop time of 27.7373 on 1 procs for 1000 steps with 2000 atoms Performance: 3.115 ns/day, 7.705 hours/ns, 36.053 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 | 27.655 | 27.655 | 27.655 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015008 | 0.015008 | 0.015008 | 0.0 | 0.05 Output | 3.739e-05 | 3.739e-05 | 3.739e-05 | 0.0 | 0.00 Modify | 0.061714 | 0.061714 | 0.061714 | 0.0 | 0.22 Other | | 0.005199 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128458 ave 128458 max 128458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128458 Ave neighs/atom = 64.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.482248779002, Press = -3.79151078576102 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8409.4102 -8409.4102 -8492.1894 -8492.1894 320.36394 320.36394 23428.154 23428.154 -1877.2701 -1877.2701 25000 -8402.2782 -8402.2782 -8490.7209 -8490.7209 342.28228 342.28228 23399.035 23399.035 554.07496 554.07496 Loop time of 27.8037 on 1 procs for 1000 steps with 2000 atoms Performance: 3.108 ns/day, 7.723 hours/ns, 35.966 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 | 27.722 | 27.722 | 27.722 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014901 | 0.014901 | 0.014901 | 0.0 | 0.05 Output | 5.6235e-05 | 5.6235e-05 | 5.6235e-05 | 0.0 | 0.00 Modify | 0.061644 | 0.061644 | 0.061644 | 0.0 | 0.22 Other | | 0.00519 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128360 ave 128360 max 128360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128360 Ave neighs/atom = 64.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377981505846, Press = -1.45802045764905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8402.2782 -8402.2782 -8490.7209 -8490.7209 342.28228 342.28228 23399.035 23399.035 554.07496 554.07496 26000 -8405.4534 -8405.4534 -8490.4303 -8490.4303 328.86949 328.86949 23420.257 23420.257 -934.57567 -934.57567 Loop time of 27.7812 on 1 procs for 1000 steps with 2000 atoms Performance: 3.110 ns/day, 7.717 hours/ns, 35.996 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 | 27.699 | 27.699 | 27.699 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014876 | 0.014876 | 0.014876 | 0.0 | 0.05 Output | 4.3241e-05 | 4.3241e-05 | 4.3241e-05 | 0.0 | 0.00 Modify | 0.061697 | 0.061697 | 0.061697 | 0.0 | 0.22 Other | | 0.00516 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128384 ave 128384 max 128384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128384 Ave neighs/atom = 64.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.357421072846, Press = -2.94503151290118 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8405.4534 -8405.4534 -8490.4303 -8490.4303 328.86949 328.86949 23420.257 23420.257 -934.57567 -934.57567 27000 -8403.6977 -8403.6977 -8489.6777 -8489.6777 332.75128 332.75128 23398.042 23398.042 900.82998 900.82998 Loop time of 27.7596 on 1 procs for 1000 steps with 2000 atoms Performance: 3.112 ns/day, 7.711 hours/ns, 36.024 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 | 27.678 | 27.678 | 27.678 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014858 | 0.014858 | 0.014858 | 0.0 | 0.05 Output | 5.5023e-05 | 5.5023e-05 | 5.5023e-05 | 0.0 | 0.00 Modify | 0.061644 | 0.061644 | 0.061644 | 0.0 | 0.22 Other | | 0.005181 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128402 ave 128402 max 128402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128402 Ave neighs/atom = 64.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.332088404463, Press = -0.677878654997162 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8403.6977 -8403.6977 -8489.6777 -8489.6777 332.75128 332.75128 23398.042 23398.042 900.82998 900.82998 28000 -8404.765 -8404.765 -8489.9103 -8489.9103 329.52099 329.52099 23413.636 23413.636 -479.39723 -479.39723 Loop time of 27.7314 on 1 procs for 1000 steps with 2000 atoms Performance: 3.116 ns/day, 7.703 hours/ns, 36.060 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 | 27.65 | 27.65 | 27.65 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014865 | 0.014865 | 0.014865 | 0.0 | 0.05 Output | 3.6378e-05 | 3.6378e-05 | 3.6378e-05 | 0.0 | 0.00 Modify | 0.061667 | 0.061667 | 0.061667 | 0.0 | 0.22 Other | | 0.005198 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128448 ave 128448 max 128448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128448 Ave neighs/atom = 64.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.318977551018, Press = -5.22793846200233 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8404.765 -8404.765 -8489.9103 -8489.9103 329.52099 329.52099 23413.636 23413.636 -479.39723 -479.39723 29000 -8406.0437 -8406.0437 -8492.4028 -8492.4028 334.21836 334.21836 23412.81 23412.81 -741.48887 -741.48887 Loop time of 27.7872 on 1 procs for 1000 steps with 2000 atoms Performance: 3.109 ns/day, 7.719 hours/ns, 35.988 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 | 27.705 | 27.705 | 27.705 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015095 | 0.015095 | 0.015095 | 0.0 | 0.05 Output | 4.3842e-05 | 4.3842e-05 | 4.3842e-05 | 0.0 | 0.00 Modify | 0.061895 | 0.061895 | 0.061895 | 0.0 | 0.22 Other | | 0.005325 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128418 ave 128418 max 128418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128418 Ave neighs/atom = 64.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350952009141, Press = 1.91257083263507 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8406.0437 -8406.0437 -8492.4028 -8492.4028 334.21836 334.21836 23412.81 23412.81 -741.48887 -741.48887 30000 -8407.804 -8407.804 -8492.8723 -8492.8723 329.22294 329.22294 23380.1 23380.1 1636.5288 1636.5288 Loop time of 27.8232 on 1 procs for 1000 steps with 2000 atoms Performance: 3.105 ns/day, 7.729 hours/ns, 35.941 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 | 27.74 | 27.74 | 27.74 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015221 | 0.015221 | 0.015221 | 0.0 | 0.05 Output | 0.00023767 | 0.00023767 | 0.00023767 | 0.0 | 0.00 Modify | 0.062166 | 0.062166 | 0.062166 | 0.0 | 0.22 Other | | 0.005472 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128352 ave 128352 max 128352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128352 Ave neighs/atom = 64.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.291336958038, Press = -4.62007686051259 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8407.804 -8407.804 -8492.8723 -8492.8723 329.22294 329.22294 23380.1 23380.1 1636.5288 1636.5288 31000 -8402.9416 -8402.9416 -8489.0561 -8489.0561 333.27216 333.27216 23435.752 23435.752 -1714.898 -1714.898 Loop time of 27.8849 on 1 procs for 1000 steps with 2000 atoms Performance: 3.098 ns/day, 7.746 hours/ns, 35.862 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 | 27.8 | 27.8 | 27.8 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015788 | 0.015788 | 0.015788 | 0.0 | 0.06 Output | 6.1846e-05 | 6.1846e-05 | 6.1-05 | 0.0 | 0.00 Modify | 0.062205 | 0.062205 | 0.062205 | 0.0 | 0.22 Other | | 0.005194 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128324 ave 128324 max 128324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128324 Ave neighs/atom = 64.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.009870079333, Press = 1.5291100715607 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8416.1281 -8416.1281 -8496.2961 -8496.2961 310.25843 310.25843 23333.903 23333.903 4032.7744 4032.7744 32000 -8413.1375 -8413.1375 -8493.8331 -8493.8331 312.30054 312.30054 23387.591 23387.591 719.16795 719.16795 Loop time of 27.9895 on 1 procs for 1000 steps with 2000 atoms Performance: 3.087 ns/day, 7.775 hours/ns, 35.728 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 | 27.907 | 27.907 | 27.907 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015096 | 0.015096 | 0.015096 | 0.0 | 0.05 Output | 4.4564e-05 | 4.4564e-05 | 4.4564e-05 | 0.0 | 0.00 Modify | 0.062244 | 0.062244 | 0.062244 | 0.0 | 0.22 Other | | 0.005222 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128444 ave 128444 max 128444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128444 Ave neighs/atom = 64.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.028564029337, Press = -3.15842793509052 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8413.1375 -8413.1375 -8493.8331 -8493.8331 312.30054 312.30054 23387.591 23387.591 719.16795 719.16795 33000 -8414.9337 -8414.9337 -8495.2359 -8495.2359 310.77769 310.77769 23425.733 23425.733 -2160.4962 -2160.4962 Loop time of 28.0607 on 1 procs for 1000 steps with 2000 atoms Performance: 3.079 ns/day, 7.795 hours/ns, 35.637 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 | 27.978 | 27.978 | 27.978 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015028 | 0.015028 | 0.015028 | 0.0 | 0.05 Output | 2.9295e-05 | 2.9295e-05 | 2.9295e-05 | 0.0 | 0.00 Modify | 0.062334 | 0.062334 | 0.062334 | 0.0 | 0.22 Other | | 0.005211 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128352 ave 128352 max 128352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128352 Ave neighs/atom = 64.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.056533311235, Press = 0.252453734752246 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8414.9337 -8414.9337 -8495.2359 -8495.2359 310.77769 310.77769 23425.733 23425.733 -2160.4962 -2160.4962 34000 -8416.3984 -8416.3984 -8497.5438 -8497.5438 314.04126 314.04126 23397.615 23397.615 -622.75673 -622.75673 Loop time of 28.1279 on 1 procs for 1000 steps with 2000 atoms Performance: 3.072 ns/day, 7.813 hours/ns, 35.552 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 | 28.045 | 28.045 | 28.045 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015082 | 0.015082 | 0.015082 | 0.0 | 0.05 Output | 4.3422e-05 | 4.3422e-05 | 4.3422e-05 | 0.0 | 0.00 Modify | 0.062475 | 0.062475 | 0.062475 | 0.0 | 0.22 Other | | 0.005247 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128314 ave 128314 max 128314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128314 Ave neighs/atom = 64.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.096132590269, Press = 2.02109389089463 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8416.3984 -8416.3984 -8497.5438 -8497.5438 314.04126 314.04126 23397.615 23397.615 -622.75673 -622.75673 35000 -8411.7335 -8411.7335 -8495.2282 -8495.2282 323.13321 323.13321 23374.092 23374.092 1490.2598 1490.2598 Loop time of 28.0708 on 1 procs for 1000 steps with 2000 atoms Performance: 3.078 ns/day, 7.797 hours/ns, 35.624 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 | 27.988 | 27.988 | 27.988 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0151 | 0.0151 | 0.0151 | 0.0 | 0.05 Output | 2.9545e-05 | 2.9545e-05 | 2.9545e-05 | 0.0 | 0.00 Modify | 0.062484 | 0.062484 | 0.062484 | 0.0 | 0.22 Other | | 0.005234 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128314 ave 128314 max 128314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128314 Ave neighs/atom = 64.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.137288341223, Press = 1.33676109742233 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8411.7335 -8411.7335 -8495.2282 -8495.2282 323.13321 323.13321 23374.092 23374.092 1490.2598 1490.2598 36000 -8415.4325 -8415.4325 -8496.9006 -8496.9006 315.28987 315.28987 23380.192 23380.192 727.61079 727.61079 Loop time of 28.0115 on 1 procs for 1000 steps with 2000 atoms Performance: 3.084 ns/day, 7.781 hours/ns, 35.700 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 | 27.928 | 27.928 | 27.928 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015228 | 0.015228 | 0.015228 | 0.0 | 0.05 Output | 4.4474e-05 | 4.4474e-05 | 4.4474e-05 | 0.0 | 0.00 Modify | 0.062737 | 0.062737 | 0.062737 | 0.0 | 0.22 Other | | 0.005247 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128342 ave 128342 max 128342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128342 Ave neighs/atom = 64.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189958114323, Press = -1.34216057845555 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8415.4325 -8415.4325 -8496.9006 -8496.9006 315.28987 315.28987 23380.192 23380.192 727.61079 727.61079 37000 -8411.6366 -8411.6366 -8493.13 -8493.13 315.3881 315.3881 23477.003 23477.003 -5308.2329 -5308.2329 Loop time of 28.1136 on 1 procs for 1000 steps with 2000 atoms Performance: 3.073 ns/day, 7.809 hours/ns, 35.570 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 | 28.031 | 28.031 | 28.031 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015037 | 0.015037 | 0.015037 | 0.0 | 0.05 Output | 2.9566e-05 | 2.9566e-05 | 2.9566e-05 | 0.0 | 0.00 Modify | 0.06234 | 0.06234 | 0.06234 | 0.0 | 0.22 Other | | 0.005203 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128340 ave 128340 max 128340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128340 Ave neighs/atom = 64.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.282895389034, Press = -1.37782492956488 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8411.6366 -8411.6366 -8493.13 -8493.13 315.3881 315.3881 23477.003 23477.003 -5308.2329 -5308.2329 38000 -8415.8937 -8415.8937 -8497.6727 -8497.6727 316.49307 316.49307 23409.136 23409.136 -1374.975 -1374.975 Loop time of 27.8333 on 1 procs for 1000 steps with 2000 atoms Performance: 3.104 ns/day, 7.731 hours/ns, 35.928 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 | 27.751 | 2 | 27.736 | 27.736 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.05 Output | 3.8352e-05 | 3.8352e-05 | 3.8352e-05 | 0.0 | 0.00 Modify | 0.061861 | 0.061861 | 0.061861 | 0.0 | 0.22 Other | | 0.005454 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128438 ave 128438 max 128438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128438 Ave neighs/atom = 64.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.488946942078, Press = -3.47432501894141 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8400.7624 -8400.7624 -8490.4165 -8490.4165 346.97055 346.97055 23389.298 23389.298 1473.3053 1473.3053 39000 -8403.0927 -8403.0927 -8490.02 -8490.02 336.41783 336.41783 23447.621 23447.621 -2571.2077 -2571.2077 Loop time of 27.7604 on 1 procs for 1000 steps with 2000 atoms Performance: 3.112 ns/day, 7.711 hours/ns, 36.023 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 | 27.678 | 27.678 | 27.678 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015001 | 0.015001 | 0.015001 | 0.0 | 0.05 Output | 5.873e-05 | 5.873e-05 | 5.873e-05 | 0.0 | 0.00 Modify | 0.061881 | 0.061881 | 0.061881 | 0.0 | 0.22 Other | | 0.005442 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 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: 128440 ave 128440 max 128440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128440 Ave neighs/atom = 64.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.45419128979, Press = -1.19764715422058 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8403.0927 -8403.0927 -8490.02 -8490.02 336.41783 336.41783 23447.621 23447.621 -2571.2077 -2571.2077 40000 -8405.0858 -8405.0858 -8493.9914 -8493.9914 344.07356 344.07356 23377.503 23377.503 1726.1478 1726.1478 Loop time of 27.7381 on 1 procs for 1000 steps with 2000 atoms Performance: 3.115 ns/day, 7.705 hours/ns, 36.051 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 | 27.656 | 27.656 | 27.656 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015002 | 0.015002 | 0.015002 | 0.0 | 0.05 Output | 3.704e-05 | 3.704e-05 | 3.704e-05 | 0.0 | 0.00 Modify | 0.061827 | 0.061827 | 0.061827 | 0.0 | 0.22 Other | | 0.005423 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 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: 128360 ave 128360 max 128360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128360 Ave neighs/atom = 64.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.390053791144, Press = -1.30096658394586 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8405.0858 -8405.0858 -8493.9914 -8493.9914 344.07356 344.07356 23377.503 23377.503 1726.1478 1726.1478 41000 -8402.1316 -8402.1316 -8488.3488 -8488.3488 333.66951 333.66951 23439.759 23439.759 -1881.916 -1881.916 Loop time of 27.8818 on 1 procs for 1000 steps with 2000 atoms Performance: 3.099 ns/day, 7.745 hours/ns, 35.866 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 | 27.799 | 27.799 | 27.799 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015179 | 0.015179 | 0.015179 | 0.0 | 0.05 Output | 4.8902e-05 | 4.8902e-05 | 4.8902e-05 | 0.0 | 0.00 Modify | 0.062125 | 0.062125 | 0.062125 | 0.0 | 0.22 Other | | 0.005485 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128392 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.321479961377, Press = -2.17348781386812 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 d000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8426.9211 -8426.9211 -8503.101 -8503.101 294.82405 294.82405 23358.198 23358.198 1061.3476 1061.3476 42000 -8425.941 -8425.941 -8501.8992 -8501.8992 293.9663 293.9663 23352.181 23352.181 1647.9268 1647.9268 Loop time of 27.8588 on 1 procs for 1000 steps with 2000 atoms Performance: 3.101 ns/day, 7.739 hours/ns, 35.895 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 | 27.776 | 27.776 | 27.776 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015081 | 0.015081 | 0.015081 | 0.0 | 0.05 Output | 3.0447e-05 | 3.0447e-05 | 3.0447e-05 | 0.0 | 0.00 Modify | 0.062155 | 0.062155 | 0.062155 | 0.0 | 0.22 Other | | 0.005509 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128282 ave 128282 max 128282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128282 Ave neighs/atom = 64.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.597667308077, Press = -2.16163965351338 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8425.941 -8425.941 -8501.8992 -8501.8992 293.9663 293.9663 23352.181 23352.181 1647.9268 1647.9268 43000 -8426.4807 -8426.4807 -8502.3341 -8502.3341 293.56021 293.56021 23342.905 23342.905 2291.2641 2291.2641 Loop time of 27.8258 on 1 procs for 1000 steps with 2000 atoms Performance: 3.105 ns/day, 7.729 hours/ns, 35.938 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 | 27.743 | 27.743 | 27.743 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015127 | 0.015127 | 0.015127 | 0.0 | 0.05 Output | 4.784e-05 | 4.784e-05 | 4.784e-05 | 0.0 | 0.00 Modify | 0.062064 | 0.062064 | 0.062064 | 0.0 | 0.22 Other | | 0.005357 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128316 ave 128316 max 128316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128316 Ave neighs/atom = 64.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.54618012943, Press = -3.22780254578035 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8426.4807 -8426.4807 -8502.3341 -8502.3341 293.56021 293.56021 23342.905 23342.905 2291.2641 2291.2641 44000 -8426.6899 -8426.6899 -8501.4876 -8501.4876 289.47484 289.47484 23359.037 23359.037 1254.9749 1254.9749 Loop time of 27.8268 on 1 procs for 1000 steps with 2000 atoms Performance: 3.105 ns/day, 7.730 hours/ns, 35.937 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 | 27.744 | 27.744 | 27.744 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 0.05 Output | 3.1629e-05 | 3.1629e-05 | 3.1629e-05 | 0.0 | 0.00 Modify | 0.062072 | 0.062072 | 0.062072 | 0.0 | 0.22 Other | | 0.005418 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128328 ave 128328 max 128328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128328 Ave neighs/atom = 64.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.526736128521, Press = -3.2825892769329 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8426.6899 -8426.6899 -8501.4876 -8501.4876 289.47484 289.47484 23359.037 23359.037 1254.9749 1254.9749 45000 -8425.596 -8425.596 -8501.7927 -8501.7927 294.88884 294.88884 23383.049 23383.049 -363.19086 -363.19086 Loop time of 27.8671 on 1 procs for 1000 steps with 2000 atoms Performance: 3.100 ns/day, 7.741 hours/ns, 35.885 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 | 27.784 | 27.784 | 27.784 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015178 | 0.015178 | 0.015178 | 0.0 | 0.05 Output | 4.7188e-05 | 4.7188e-05 | 4.7188e-05 | 0.0 | 0.00 Modify | 0.062228 | 0.062228 | 0.062228 | 0.0 | 0.22 Other | | 0.005449 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128266 ave 128266 max 128266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128266 Ave neighs/atom = 64.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.47111365215, Press = -2.69332445603743 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8425.596 -8425.596 -8501.7927 -8501.7927 294.88884 294.88884 23383.049 23383.049 -363.19086 -363.19086 46000 -8427.3555 -8427.3555 -8502.6297 -8502.6297 291.31904 291.31904 23388.598 23388.598 -995.81503 -995.81503 Loop time of 27.7395 on 1 procs for 1000 steps with 2000 atoms Performance: 3.115 ns/day, 7.705 hours/ns, 36.050 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 | 27.657 | 27.657 | 27.657 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015057 | 0.015057 | 0.015057 | 0.0 | 0.05 Output | 2.9606e-05 | 2.9606e-05 | 2.9606e-05 | 0.0 | 0.00 Modify | 0.061846 | 0.061846 | 0.061846 | 0.0 | 0.22 Other | | 0.005409 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128252 ave 128252 max 128252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128252 Ave neighs/atom = 64.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.481790452254, Press = -2.44580209183897 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8427.3555 -8427.3555 -8502.6297 -8502.6297 291.31904 291.31904 23388.598 23388.598 -995.81503 -995.81503 47000 -8421.6687 -8421.6687 -8498.4001 -8498.4001 296.95857 296.95857 23408.887 23408.887 -1651.7523 -1651.7523 Loop time of 27.7793 on 1 procs for 1000 steps with 2000 atoms Performance: 3.110 ns/day, 7.716 hours/ns, 35.998 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 | 27.697 | 27.697 | 27.697 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014993 | 0.014993 | 0.014993 | 0.0 | 0.05 Output | 4.2019e-05 | 4.2019e-05 | 4.2019e-05 | 0.0 | 0.00 Modify | 0.061849 | 0.061849 | 0.061849 | 0.0 | 0.22 Other | | 0.005417 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128224 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.551573863463, Press = -1.93462108070635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8421.6687 -8421.6687 -8498.4001 -8498.4001 296.95857 296.95857 23408.887 23408.887 -1651.7523 -1651.7523 48000 -8425.6413 -8425.6413 -8501.2166 -8501.2166 292.48401 292.48401 23395.967 23395.967 -1233.3892 -1233.3892 Loop time of 27.6815 on 1 procs for 1000 steps with 2000 atoms Performance: 3.121 ns/day, 7.689 hours/ns, 36.125 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 | 27.599 | 27.599 | 27.599 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014928 | 0.014928 | 0.014928 | 0.0 | 0.05 Output | 2.9606e-05 | 2.9606e-05 | 2.9606e-05 | 0.0 | 0.00 Modify | 0.061776 | 0.061776 | 0.061776 | 0.0 | 0.22 Other | | 0.005372 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128264 ave 128264 max 128264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128264 Ave neighs/atom = 64.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.592304352434, Press = -1.36626607684635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8425.6413 -8425.6413 -8501.2166 -8501.2166 292.48401 292.48401 23395.967 23395.967 -1233.3892 -1233.3892 49000 -8429.2351 -8429.2351 -8501.4903 -8501.4903 279.63504 279.63504 23375.225 23375.225 -37.741255 -37.741255 Loop time of 27.7639 on 1 procs for 1000 steps with 2000 atoms Performance: 3.112 ns/day, 7.712 hours/ns, 36.018 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 | 27.682 | 27.682 | 27.682 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015002 | 0.015002 | 0.015002 | 0.0 | 0.05 Output | 2.9164e-05 | 2.9164e-05 | 2.9164e-05 | 0.0 | 0.00 Modify | 0.061779 | 0.061779 | 0.061779 | 0.0 | 0.22 Other | | 0.005411 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128304 ave 128304 max 128304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128304 Ave neighs/atom = 64.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.630275348681, Press = -0.859148286695117 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8429.2351 -8429.2351 -8501.4903 -8501.4903 279.63504 279.63504 23375.225 23375.225 -37.741255 -37.741255 50000 -8424.6233 -8424.6233 -8499.1571 -8499.1571 288.45335 288.45335 23380.712 23380.712 53.411573 53.411573 Loop time of 27.7279 on 1 procs for 1000 steps with 2000 atoms Performance: 3.116 ns/day, 7.702 hours/ns, 36.065 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 | 27.646 | 27.646 | 27.646 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 0.05 Output | 4.9333e-05 | 4.9333e-05 | 4.9333e-05 | 0.0 | 0.00 Modify | 0.061927 | 0.061927 | 0.061927 | 0.0 | 0.22 Other | | 0.005413 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128288 ave 128288 max 128288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128288 Ave neighs/atom = 64.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.603073313559, Press = -0.691351744573702 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8424.6233 -8424.6233 -8499.1571 -8499.1571 288.45335 288.45335 23380.712 23380.712 53.411573 53.411573 51000 -8427.7174 -8427.7174 -8501.6799 -8501.6799 286.24261 286.24261 23384.217 23384.217 -590.6056 -590.6056 Loop time of 27.6693 on 1 procs for 1000 steps with 2000 atoms Performance: 3.123 ns/day, 7.686 hours/ns, 36.141 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 | 27.587 | 27.587 | 27.587 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015035 | 0.015035 | 0.015035 | 0.0 | 0.05 Output | 2.8303e-05 | 2.8303e-05 | 2.8303e-05 | 0.0 | 0.00 Modify | 0.061805 | 0.061805 | 0.061805 | 0.0 | 0.22 Other | | 0.005373 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128332 ave 128332 max 128332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128332 Ave neighs/atom = 64.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.599638942893, Press = -0.651017344593932 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8427.7174 -8427.7174 -8501.6799 -8501.6799 286.24261 286.24261 23384.217 23384.217 -590.6056 -590.6056 52000 -8425.3785 -8425.3785 -8501.773 -8501.773 295.65458 295.65458 23392.295 23392.295 -1146.8997 -1146.8997 Loop time of 27.803 on 1 procs for 1000 steps with 2000 atoms Performance: 3.108 ns/day, 7.723 hours/ns, 35.967 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 | 27.721 | 27.721 | 27.721 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 0.05 Output | 7.6343e-05 | 7.6343e-05 | 7.6343e-05 | 0.0 | 0.00 Modify | 0.061791 | 0.061791 | 0.061791 | 0.0 | 0.22 Other | | 0.005381 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128306 ave 128306 max 128306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128306 Ave neighs/atom = 64.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.557068411014, Press = 0.359473093554384 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8425.3785 -8425.3785 -8501.773 -8501.773 295.65458 295.65458 23392.295 23392.295 -1146.8997 -1146.8997 53000 -8428.5253 -8428.5253 -8503.7395 -8503.7395 291.08671 291.08671 23380.096 23380.096 -615.538 -615.538 Loop time of 27.8793 on 1 procs for 1000 steps with 2000 atoms Performance: 3.099 ns/day, 7.744 hours/ns, 35.869 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 | 27.797 | 27.797 | 27.797 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015082 | 0.015082 | 0.015082 | 0.0 | 0.05 Output | 2.9505e-05 | 2.9505e-05 | 2.9505e-05 | 0.0 | 0.00 Modify | 0.061781 | 0.061781 | 0.061781 | 0.0 | 0.22 Other | | 0.00539 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128250 ave 128250 max 128250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128250 Ave neighs/atom = 64.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.561361522603, Press = 0.466438324236125 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8428.5253 -8428.5253 -8503.7395 -8503.7395 291.08671 291.08671 23380.096 23380.096 -615.538 -615.538 54000 -8425.5402 -8425.5402 -8502.4363 -8502.4363 297.59581 297.59581 23372.314 23372.314 206.91415 206.91415 Loop time of 27.8316 on 1 procs for 1000 steps with 2000 atoms Performance: 3.104 ns/day, 7.731 hours/ns, 35.930 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 | 27.749 | 27.749 | 27.749 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015133 | 0.015133 | 0.015133 | 0.0 | 0.05 Output | 4.9072e-05 | 4.9072e-05 | 4.9072e-05 | 0.0 | 0.00 Modify | 0.061876 | 0.061876 | 0.061876 | 0.0 | 0.22 Other | | 0.005405 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128252 ave 128252 max 128252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128252 Ave neighs/atom = 64.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.517039745047, Press = 0.738307291292952 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8425.5402 -8425.5402 -8502.4363 -8502.4363 297.59581 297.59581 23372.314 23372.314 206.91415 206.91415 55000 -8424.6442 -8424.6442 -8500.7764 -8500.7764 294.63935 294.63935 23369.221 23369.221 696.53103 696.53103 Loop time of 27.7722 on 1 procs for 1000 steps with 2000 atoms Performance: 3.111 ns/day, 7.715 hours/ns, 36.007 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 | 27.69 | 27.69 | 27.69 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 0.05 Output | 2.8914e-05 | 2.8914e-05 | 2.8914e-05 | 0.0 | 0.00 Modify | 0.061911 | 0.061911 | 0.061911 | 0.0 | 0.22 Other | | 0.005407 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128300 ave 128300 max 128300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128300 Ave neighs/atom = 64.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.503462336986, Press = 0.0977389125375547 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8424.6442 -8424.6442 -8500.7764 -8500.7764 294.63935 294.63935 23369.221 23369.221 696.53103 696.53103 56000 -8427.8546 -8427.8546 -8504.0202 -8504.0202 294.76875 294.76875 23364.107 23364.107 553.57371 553.57371 Loop time of 27.8637 on 1 procs for 1000 steps with 2000 atoms Performance: 3.101 ns/day, 7.740 hours/ns, 35.889 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 | 27.781 | 27.781 | 27.781 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015163 | 0.015163 | 0.015163 | 0.0 | 0.05 Output | 4.3993e-05 | 4.3993e-05 | 4.3993e-05 | 0.0 | 0.00 Modify | 0.062015 | 0.062015 | 0.062015 | 0.0 | 0.22 Other | | 0.005401 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128290 ave 128290 max 128290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128290 Ave neighs/atom = 64.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.459636506626, Press = -0.586751021387546 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8427.8546 -8427.8546 -8504.0202 -8504.0202 294.76875 294.76875 23364.107 23364.107 553.57371 553.57371 57000 -8426.6223 -8426.6223 -8503.0671 -8503.0671 295.84908 295.84908 23369.884 23369.884 331.41002 331.41002 Loop time of 27.8598 on 1 procs for 1000 steps with 2000 atoms Performance: 3.101 ns/day, 7.739 hours/ns, 35.894 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 | 27.778 | 27.778 | 27.778 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015045 | 0.015045 | 0.015045 | 0.0 | 0.05 Output | 2.9605e-05 | 2.9605e-05 | 2.9605e-05 | 0.0 | 0.00 Modify | 0.061838 | 0.061838 | 0.061838 | 0.0 | 0.22 Other | | 0.005385 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 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: 128232 ave 128232 max 128232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128232 Ave neighs/atom = 64.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.456828909674, Press = -0.844091361807039 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8426.6223 -8426.6223 -8503.0671 -8503.0671 295.84908 295.84908 23369.884 23369.884 331.41002 331.41002 58000 -8424.108 -8424.108 -8500.3309 -8500.3309 294.99017 294.99017 23367.802 23367.802 815.58093 815.58093 Loop time of 27.8055 on 1 procs for 1000 steps with 2000 atoms Performance: 3.107 ns/day, 7.724 hours/ns, 35.964 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 | 27.723 | 27.723 | 27.723 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015037 | 0.015037 | 0.015037 | 0.0 | 0.05 Output | 4.3652e-05 | 4.3652e-05 | 4.3652e-05 | 0.0 | 0.00 Modify | 0.061749 | 0.061749 | 0.061749 | 0.0 | 0.22 Other | | 0.00539 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128264 ave 128264 max 128264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128264 Ave neighs/atom = 64.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.46224128484, Press = -0.942742744631752 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8424.108 -8424.108 -8500.3309 -8500.3309 294.99017 294.99017 23367.802 23367.802 815.58093 815.58093 59000 -8424.7053 -8424.7053 -8501.5803 -8501.5803 297.51425 297.51425 23346.031 23346.031 2187.9898 2187.9898 Loop time of 27.7913 on 1 procs for 1000 steps with 2000 atoms Performance: 3.109 ns/day, 7.720 hours/ns, 35.982 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 | 27.709 | 27.709 | 27.709 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 0.05 Output | 3.209e-05 | 3.209e-05 | 3.209e-05 | 0.0 | 0.00 Modify | 0.06172 | 0.06172 | 0.06172 | 0.0 | 0.22 Other | | 0.005391 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128264 ave 128264 max 128264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128264 Ave neighs/atom = 64.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.526976982012, Press = -1.54776114821731 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8424.7053 -8424.7053 -8501.5803 -8501.5803 297.51425 297.51425 23346.031 23346.031 2187.9898 2187.9898 60000 -8425.1249 -8425.1249 -8501.4698 -8501.4698 295.4629 295.4629 23346.213 23346.213 2107.5901 2107.5901 Loop time of 27.7321 on 1 procs for 1000 steps with 2000 atoms Performance: 3.116 ns/day, 7.703 hours/ns, 36.059 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 | 27.65 | 27.65 | 27.65 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015148 | 0.015148 | 0.015148 | 0.0 | 0.05 Output | 4.4594e-05 | 4.4594e-05 | 4.4594e-05 | 0.0 | 0.00 Modify | 0.061854 | 0.061854 | 0.061854 | 0.0 | 0.22 Other | | 0.0054 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128274 ave 128274 max 128274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128274 Ave neighs/atom = 64.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.534461559233, Press = -2.07561076009089 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8425.1249 -8425.1249 -8501.4698 -8501.4698 295.4629 295.4629 23346.213 23346.213 2107.5901 2107.5901 61000 -8423.5526 -8423.5526 -8500.9229 -8500.9229 299.43119 299.43119 23365.629 23365.629 824.74165 824.74165 Loop time of 27.7893 on 1 procs for 1000 steps with 2000 atoms Performance: 3.109 ns/day, 7.719 hours/ns, 35.985 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 | 27.707 | 27.707 | 27.707 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 0.05 Output | 3.0227e-05 | 3.0227e-05 | 3.0227e-05 | 0.0 | 0.00 Modify | 0.061803 | 0.061803 | 0.061803 | 0.0 | 0.22 Other | | 0.005403 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128342 ave 128342 max 128342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128342 Ave neighs/atom = 64.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.599654943377, Press = -2.21829508607364 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8423.5526 -8423.5526 -8500.9229 -8500.9229 299.43119 299.43119 23365.629 23365.629 824.74165 824.74165 62000 -8425.2686 -8425.2686 -8499.7402 -8499.7402 288.21274 288.21274 23376.6 23376.6 179.89464 179.89464 Loop time of 27.7703 on 1 procs for 1000 steps with 2000 atoms Performance: 3.111 ns/day, 7.714 hours/ns, 36.010 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 | 27.688 | 27.688 | 27.688 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015024 | 0.015024 | 0.015024 | 0.0 | 0.05 Output | 3.8863e-05 | 3.8863e-05 | 3.8863e-05 | 0.0 | 0.00 Modify | 0.061907 | 0.061907 | 0.061907 | 0.0 | 0.22 Other | | 0.00541 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128262 ave 128262 max 128262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128262 Ave neighs/atom = 64.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.606337259642, Press = -1.54495222176839 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8425.2686 -8425.2686 -8499.7402 -8499.7402 288.21274 288.21274 23376.6 23376.6 179.89464 179.89464 63000 -8425.1096 -8425.1096 -8500.6402 -8500.6402 292.31106 292.31106 23388.09 23388.09 -634.76941 -634.76941 Loop time of 27.9226 on 1 procs for 1000 steps with 2000 atoms Performance: 3.094 ns/day, 7.756 hours/ns, 35.813 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 | 27.841 | 27.841 | 27.841 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 0.05 Output | 2.9906e-05 | 2.9906e-05 | 2.9906e-05 | 0.0 | 0.00 Modify | 0.061674 | 0.061674 | 0.061674 | 0.0 | 0.22 Other | | 0.005378 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128360 ave 128360 max 128360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128360 Ave neighs/atom = 64.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.649864564325, Press = -1.40689632673251 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8425.1096 -8425.1096 -8500.6402 -8500.6402 292.31106 292.31106 23388.09 23388.09 -634.76941 -634.76941 64000 -8424.1819 -8424.1819 -8500.8695 -8500.8695 296.78906 296.78906 23391.997 23391.997 -951.20793 -951.20793 Loop time of 27.8173 on 1 procs for 1000 steps with 2000 atoms Performance: 3.106 ns/day, 7.727 hours/ns, 35.949 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 | 27.735 | 27.735 | 27.735 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015002 | 0.015002 | 0.015002 | 0.0 | 0.05 Output | 2.9656e-05 | 2.9656e-05 | 2.9656e-05 | 0.0 | 0.00 Modify | 0.061868 | 0.061868 | 0.061868 | 0.0 | 0.22 Other | | 0.005379 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128332 ave 128332 max 128332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128332 Ave neighs/atom = 64.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.637027489872, Press = -1.04699189412152 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8424.1819 -8424.1819 -8500.8695 -8500.8695 296.78906 296.78906 23391.997 23391.997 -951.20793 -951.20793 65000 -8425.6552 -8425.6552 -8499.5596 -8499.5596 286.01774 286.01774 23408.488 23408.488 -1953.8332 -1953.8332 Loop time of 27.8636 on 1 procs for 1000 steps with 2000 atoms Performance: 3.101 ns/day, 7.740 hours/ns, 35.889 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 | 27.781 | 27.781 | 27.781 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 0.05 Output | 4.9453e-05 | 4.9453e-05 | 4.9453e-05 | 0.0 | 0.00 Modify | 0.061845 | 0.061845 | 0.061845 | 0.0 | 0.22 Other | | 0.005395 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 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: 128326 ave 128326 max 128326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128326 Ave neighs/atom = 64.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.642134074576, Press = -1.33932005257693 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8425.6552 -8425.6552 -8499.5596 -8499.5596 286.01774 286.01774 23408.488 23408.488 -1953.8332 -1953.8332 66000 -8430.5413 -8430.5413 -8503.6777 -8503.6777 283.04525 283.04525 23430.162 23430.162 -4209.9167 -4209.9167 Loop time of 27.8485 on 1 procs for 1000 steps with 2000 atoms Performance: 3.103 ns/day, 7.736 hours/ns, 35.909 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 | 27.766 | 27.766 | 27.766 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 0.05 Output | 2.9536e-05 | 2.9536e-05 | 2.9536e-05 | 0.0 | 0.00 Modify | 0.061789 | 0.061789 | 0.061789 | 0.0 | 0.22 Other | | 0.005387 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128270 ave 128270 max 128270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128270 Ave neighs/atom = 64.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.634534739158, Press = -1.07509339679376 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8430.5413 -8430.5413 -8503.6777 -8503.6777 283.04525 283.04525 23430.162 23430.162 -4209.9167 -4209.9167 67000 -8425.4288 -8425.4288 -8500.4349 -8500.4349 290.28154 290.28154 23412.155 23412.155 -2343.7808 -2343.7808 Loop time of 27.8818 on 1 procs for 1000 steps with 2000 atoms Performance: 3.099 ns/day, 7.745 hours/ns, 35.866 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 | 27.799 | 27.799 | 27.799 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015165 | 0.015165 | 0.015165 | 0.0 | 0.05 Output | 4.835e-05 | 4.835e-05 | 4.835e-05 | 0.0 | 0.00 Modify | 0.061919 | 0.061919 | 0.061919 | 0.0 | 0.22 Other | | 0.005424 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128250 ave 128250 max 128250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128250 Ave neighs/atom = 64.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.596240645491, Press = -0.475152536958357 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8425.4288 -8425.4288 -8500.4349 -8500.4349 290.28154 290.28154 23412.155 23412.155 -2343.7808 -2343.7808 68000 -8427.4471 -8427.4471 -8502.0034 -8502.0034 288.5405 288.5405 23391.777 23391.777 -1246.6905 -1246.6905 Loop time of 27.8136 on 1 procs for 1000 steps with 2000 atoms Performance: 3.106 ns/day, 7.726 hours/ns, 35.954 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 | 27.731 | 27.731 | 27.731 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 0.05 Output | 2.9135e-05 | 2.9135e-05 | 2.9135e-05 | 0.0 | 0.00 Modify | 0.061741 | 0.061741 | 0.061741 | 0.0 | 0.22 Other | | 0.005372 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128280 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.591324707926, Press = -0.403414817724083 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8427.4471 -8427.4471 -8502.0034 -8502.0034 288.5405 288.5405 23391.777 23391.777 -1246.6905 -1246.6905 69000 -8425.5428 -8425.5428 -8502.0464 -8502.0464 296.07693 296.07693 23386.717 23386.717 -781.85137 -781.85137 Loop time of 27.819 on 1 procs for 1000 steps with 2000 atoms Performance: 3.106 ns/day, 7.728 hours/ns, 35.947 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 | 27.736 | 27.736 | 27.736 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015111 | 0.015111 | 0.015111 | 0.0 | 0.05 Output | 4.4093e-05 | 4.4093e-05 | 4.4093e-05 | 0.0 | 0.00 Modify | 0.061983 | 0.061983 | 0.061983 | 0.0 | 0.22 Other | | 0.005434 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128246 ave 128246 max 128246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128246 Ave neighs/atom = 64.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.550940374655, Press = -0.412102629158766 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8425.5428 -8425.5428 -8502.0464 -8502.0464 296.07693 296.07693 23386.717 23386.717 -781.85137 -781.85137 70000 -8426.6147 -8426.6147 -8500.9594 -8500.9594 287.72186 287.72186 23380.144 23380.144 -167.64642 -167.64642 Loop time of 27.8072 on 1 procs for 1000 steps with 2000 atoms Performance: 3.107 ns/day, 7.724 hours/ns, 35.962 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 | 27.725 | 27.725 | 27.725 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01517 | 0.01517 | 0.01517 | 0.0 | 0.05 Output | 2.8173e-05 | 2.8173e-05 | 2.8173e-05 | 0.0 | 0.00 Modify | 0.061956 | 0.061956 | 0.061956 | 0.0 | 0.22 Other | | 0.005414 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128276 ave 128276 max 128276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128276 Ave neighs/atom = 64.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.555557970074, Press = -0.230180394997757 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8426.6147 -8426.6147 -8500.9594 -8500.9594 287.72186 287.72186 23380.144 23380.144 -167.64642 -167.64642 71000 -8422.9164 -8422.9164 -8496.7293 -8496.7293 285.66353 285.66353 23370.523 23370.523 1089.8281 1089.8281 Loop time of 27.7648 on 1 procs for 1000 steps with 2000 atoms Performance: 3.112 ns/day, 7.712 hours/ns, 36.017 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 | 27.682 | 27.682 | 27.682 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015029 | 0.015029 | 0.015029 | 0.0 | 0.05 Output | 4.4193e-05 | 4.4193e-05 | 4.4193e-05 | 0.0 | 0.00 Modify | 0.061911 | 0.061911 | 0.061911 | 0.0 | 0.22 Other | | 0.005394 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128298 ave 128298 max 128298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128298 Ave neighs/atom = 64.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.586244223325, Press = 1.03750474207642 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8422.9164 -8422.9164 -8496.7293 -8496.7293 285.66353 285.66353 23370.523 23370.523 1089.8281 1089.8281 72000 -8425.9748 -8425.9748 -8501.043 -8501.043 290.52164 290.52164 23356.672 23356.672 1424.5252 1424.5252 Loop time of 27.8046 on 1 procs for 1000 steps with 2000 atoms Performance: 3.107 ns/day, 7.723 hours/ns, 35.965 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 | 27.722 | 27.722 | 27.722 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015146 | 0.015146 | 0.015146 | 0.0 | 0.05 Output | 2.9926e-05 | 2.9926e-05 | 2.9926e-05 | 0.0 | 0.00 Modify | 0.061779 | 0.061779 | 0.061779 | 0.0 | 0.22 Other | | 0.005402 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128340 ave 128340 max 128340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128340 Ave neighs/atom = 64.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.607616424137, Press = 0.327564634659862 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8425.9748 -8425.9748 -8501.043 -8501.043 290.52164 290.52164 23356.672 23356.672 1424.5252 1424.5252 73000 -8422.1886 -8422.1886 -8500.8753 -8500.8753 304.52581 304.52581 23364.977 23364.977 1085.4262 1085.4262 Loop time of 27.7764 on 1 procs for 1000 steps with 2000 atoms Performance: 3.111 ns/day, 7.716 hours/ns, 36.002 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 | 27.694 | 27.694 | 27.694 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015085 | 0.015085 | 0.015085 | 0.0 | 0.05 Output | 4.3492e-05 | 4.3492e-05 | 4.3492e-05 | 0.0 | 0.00 Modify | 0.061818 | 0.061818 | 0.061818 | 0.0 | 0.22 Other | | 0.005408 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128302 ave 128302 max 128302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128302 Ave neighs/atom = 64.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.652932116069, Press = -0.206776734365308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8422.1886 -8422.1886 -8500.8753 -8500.8753 304.52581 304.52581 23364.977 23364.977 1085.4262 1085.4262 74000 -8424.8004 -8424.8004 -8500.0261 -8500.0261 291.13116 291.13116 23362.923 23362.923 1128.0642 1128.0642 Loop time of 27.6408 on 1 procs for 1000 steps with 2000 atoms Performance: 3.126 ns/day, 7.678 hours/ns, 36.178 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 | 27.558 | 27.558 | 27.558 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015064 | 0.015064 | 0.015064 | 0.0 | 0.05 Output | 2.9285e-05 | 2.9285e-05 | 2.9285e-05 | 0.0 | 0.00 Modify | 0.061872 | 0.061872 | 0.061872 | 0.0 | 0.22 Other | | 0.0054 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128278 ave 128278 max 128278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128278 Ave neighs/atom = 64.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.652918192541, Press = -0.308771373738985 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8424.8004 -8424.8004 -8500.0261 -8500.0261 291.13116 291.13116 23362.923 23362.923 1128.0642 1128.0642 75000 -8424.4813 -8424.4813 -8501.0029 -8501.0029 296.1465 296.1465 23362.835 23362.835 1165.8514 1165.8514 Loop time of 27.811 on 1 procs for 1000 steps with 2000 atoms Performance: 3.107 ns/day, 7.725 hours/ns, 35.957 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 | 27.729 | 27.729 | 27.729 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 0.05 Output | 3.8312e-05 | 3.8312e-05 | 3.8312e-05 | 0.0 | 0.00 Modify | 0.061772 | 0.061772 | 0.061772 | 0.0 | 0.22 Other | | 0.005385 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128328 ave 128328 max 128328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128328 Ave neighs/atom = 64.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.634446465342, Press = -0.426051467090434 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8424.4813 -8424.4813 -8501.0029 -8501.0029 296.1465 296.1465 23362.835 23362.835 1165.8514 1165.8514 76000 -8427.0906 -8427.0906 -8503.918 -8503.918 297.3301 297.3301 23331.187 23331.187 2925.548 2925.548 Loop time of 27.8204 on 1 procs for 1000 steps with 2000 atoms Performance: 3.106 ns/day, 7.728 hours/ns, 35.945 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 | 27.738 | 27.738 | 27.738 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015006 | 0.015006 | 0.015006 | 0.0 | 0.05 Output | 3.0297e-05 | 3.0297e-05 | 3.0297e-05 | 0.0 | 0.00 Modify | 0.061819 | 0.061819 | 0.061819 | 0.0 | 0.22 Other | | 0.00538 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128250 ave 128250 max 128250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128250 Ave neighs/atom = 64.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.644407472407, Press = -0.623042171071476 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8427.0906 -8427.0906 -8503.918 -8503.918 297.3301 297.3301 23331.187 23331.187 2925.548 2925.548 77000 -8423.1748 -8423.1748 -8498.8023 -8498.8023 292.68629 292.68629 23326.736 23326.736 3890.1591 3890.1591 Loop time of 27.672 on 1 procs for 1000 steps with 2000 atoms Performance: 3.122 ns/day, 7.687 hours/ns, 36.138 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 | 27.59 | 27.59 | 27.59 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015075 | 0.015075 | 0.015075 | 0.0 | 0.05 Output | 2.9265e-05 | 2.9265e-05 | 2.9265e-05 | 0.0 | 0.00 Modify | 0.061792 | 0.061792 | 0.061792 | 0.0 | 0.22 Other | | 0.005393 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128266 ave 128266 max 128266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128266 Ave neighs/atom = 64.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.684351297909, Press = -1.10448049200005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8423.1748 -8423.1748 -8498.8023 -8498.8023 292.68629 292.68629 23326.736 23326.736 3890.1591 3890.1591 78000 -8428.2523 -8428.2523 -8505.0984 -8505.0984 297.4022 297.4022 23351.938 23351.938 1235.0337 1235.0337 Loop time of 27.8207 on 1 procs for 1000 steps with 2000 atoms Performance: 3.106 ns/day, 7.728 hours/ns, 35.944 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 | 27.738 | 27.738 | 27.738 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015087 | 0.015087 | 0.015087 | 0.0 | 0.05 Output | 4.8782e-05 | 4.8782e-05 | 4.8782e-05 | 0.0 | 0.00 Modify | 0.061886 | 0.061886 | 0.061886 | 0.0 | 0.22 Other | | 0.005413 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128336 ave 128336 max 128336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128336 Ave neighs/atom = 64.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.684510965105, Press = -1.16525677427933 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8428.2523 -8428.2523 -8505.0984 -8505.0984 297.4022 297.4022 23351.938 23351.938 1235.0337 1235.0337 79000 -8425.4191 -8425.4191 -8500.5225 -8500.5225 290.65794 290.65794 23370.338 23370.338 518.98292 518.98292 Loop time of 27.776 on 1 procs for 1000 steps with 2000 atoms Performance: 3.111 ns/day, 7.716 hours/ns, 36.002 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 | 27.694 | 27.694 | 27.694 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01511 | 0.01511 | 0.01511 | 0.0 | 0.05 Output | 2.9896e-05 | 2.9896e-05 | 2.9896e-05 | 0.0 | 0.00 Modify | 0.061852 | 0.061852 | 0.061852 | 0.0 | 0.22 Other | | 0.005394 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128292 ave 128292 max 128292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128292 Ave neighs/atom = 64.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.683408456283, Press = -0.950812287628618 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8425.4191 -8425.4191 -8500.5225 -8500.5225 290.65794 290.65794 23370.338 23370.338 518.98292 518.98292 80000 -8427.8848 -8427.8848 -8503.1474 -8503.1474 291.27386 291.27386 23367.385 23367.385 304.26435 304.26435 Loop time of 27.8382 on 1 procs for 1000 steps with 2000 atoms Performance: 3.104 ns/day, 7.733 hours/ns, 35.922 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 | 27.756 | 27.756 | 27.756 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015159 | 0.015159 | 0.015159 | 0.0 | 0.05 Output | 3.9855e-05 | 3.9855e-05 | 3.9855e-05 | 0.0 | 0.00 Modify | 0.061994 | 0.061994 | 0.061994 | 0.0 | 0.22 Other | | 0.005406 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128296 ave 128296 max 128296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128296 Ave neighs/atom = 64.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.689574435011, Press = -1.21106910590616 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8427.8848 -8427.8848 -8503.1474 -8503.1474 291.27386 291.27386 23367.385 23367.385 304.26435 304.26435 81000 -8424.9641 -8424.9641 -8500.2815 -8500.2815 291.48644 291.48644 23379.388 23379.388 -51.666982 -51.666982 Loop time of 27.8533 on 1 procs for 1000 steps with 2000 atoms Performance: 3.102 ns/day, 7.737 hours/ns, 35.902 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 | 27.771 | 27.771 | 27.771 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014993 | 0.014993 | 0.014993 | 0.0 | 0.05 Output | 2.5648e-05 | 2.5648e-05 | 2.5648e-05 | 0.0 | 0.00 Modify | 0.061942 | 0.061942 | 0.061942 | 0.0 | 0.22 Other | | 0.005373 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128280 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.671941464175, Press = -1.62123554594626 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8424.9641 -8424.9641 -8500.2815 -8500.2815 291.48644 291.48644 23379.388 23379.388 -51.666982 -51.666982 82000 -8429.267 -8429.267 -8503.0242 -8503.0242 285.44798 285.44798 23403.899 23403.899 -2162.0451 -2162.0451 Loop time of 27.7949 on 1 procs for 1000 steps with 2000 atoms Performance: 3.108 ns/day, 7.721 hours/ns, 35.978 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 | 27.713 | 27.713 | 27.713 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 0.05 Output | 3.9765e-05 | 3.9765e-05 | 3.9765e-05 | 0.0 | 0.00 Modify | 0.061933 | 0.061933 | 0.061933 | 0.0 | 0.22 Other | | 0.005401 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128336 ave 128336 max 128336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128336 Ave neighs/atom = 64.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.66243781175, Press = -2.42290531473398 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8429.267 -8429.267 -8503.0242 -8503.0242 285.44798 285.44798 23403.899 23403.899 -2162.0451 -2162.0451 83000 -8425.1647 -8425.1647 -8499.2244 -8499.2244 286.6186 286.6186 23405.267 23405.267 -1648.6472 -1648.6472 Loop time of 27.6791 on 1 procs for 1000 steps with 2000 atoms Performance: 3.121 ns/day, 7.689 hours/ns, 36.128 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 | 27.597 | 27.597 | 27.597 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015 | 0.015 | 0.015 | 0.0 | 0.05 Output | 2.3253e-05 | 2.3253e-05 | 2.3253e-05 | 0.0 | 0.00 Modify | 0.061866 | 0.061866 | 0.061866 | 0.0 | 0.22 Other | | 0.005361 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128222 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.640532538293, Press = -1.32347325296739 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8425.1647 -8425.1647 -8499.2244 -8499.2244 286.6186 286.6186 23405.267 23405.267 -1648.6472 -1648.6472 84000 -8425.393 -8425.393 -8501.4977 -8501.4977 294.53311 294.53311 23406.38 23406.38 -2027.7099 -2027.7099 Loop time of 27.7224 on 1 procs for 1000 steps with 2000 atoms Performance: 3.117 ns/day, 7.701 hours/ns, 36.072 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 | 27.64 | 27.64 | 27.64 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015018 | 0.015018 | 0.015018 | 0.0 | 0.05 Output | 3.4575e-05 | 3.4575e-05 | 3.4575e-05 | 0.0 | 0.00 Modify | 0.061778 | 0.061778 | 0.061778 | 0.0 | 0.22 Other | | 0.005399 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128246 ave 128246 max 128246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128246 Ave neighs/atom = 64.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.671552623536, Press = -0.938620436815806 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8425.393 -8425.393 -8501.4977 -8501.4977 294.53311 294.53311 23406.38 23406.38 -2027.7099 -2027.7099 85000 -8424.8517 -8424.8517 -8502.4407 -8502.4407 300.27747 300.27747 23399.396 23399.396 -1659.3826 -1659.3826 Loop time of 27.7532 on 1 procs for 1000 steps with 2000 atoms Performance: 3.113 ns/day, 7.709 hours/ns, 36.032 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 | 27.671 | 27.671 | 27.671 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014999 | 0.014999 | 0.014999 | 0.0 | 0.05 Output | 2.4466e-05 | 2.4466e-05 | 2.4466e-05 | 0.0 | 0.00 Modify | 0.061862 | 0.061862 | 0.061862 | 0.0 | 0.22 Other | | 0.005379 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128246 ave 128246 max 128246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128246 Ave neighs/atom = 64.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.680878032909, Press = -0.557929278201732 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8424.8517 -8424.8517 -8502.4407 -8502.4407 300.27747 300.27747 23399.396 23399.396 -1659.3826 -1659.3826 86000 -8424.8133 -8424.8133 -8501.4286 -8501.4286 296.50911 296.50911 23394.691 23394.691 -1174.0817 -1174.0817 Loop time of 27.6217 on 1 procs for 1000 steps with 2000 atoms Performance: 3.128 ns/day, 7.673 hours/ns, 36.203 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 | 27.539 | 27.539 | 27.539 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01497 | 0.01497 | 0.01497 | 0.0 | 0.05 Output | 3.2882e-05 | 3.2882e-05 | 3.2882e-05 | 0.0 | 0.00 Modify | 0.061895 | 0.061895 | 0.061895 | 0.0 | 0.22 Other | | 0.005415 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128226 ave 128226 max 128226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128226 Ave neighs/atom = 64.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.7118856502, Press = -0.583755971086901 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8424.8133 -8424.8133 -8501.4286 -8501.4286 296.50911 296.50911 23394.691 23394.691 -1174.0817 -1174.0817 87000 -8424.3391 -8424.3391 -8499.1283 -8499.1283 289.44175 289.44175 23401.314 23401.314 -1455.0457 -1455.0457 Loop time of 27.7126 on 1 procs for 1000 steps with 2000 atoms Performance: 3.118 ns/day, 7.698 hours/ns, 36.085 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 | 27.63 | 27.63 | 27.63 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 0.05 Output | 2.5158e-05 | 2.5158e-05 | 2.5158e-05 | 0.0 | 0.00 Modify | 0.061825 | 0.061825 | 0.061825 | 0.0 | 0.22 Other | | 0.00538 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128242 ave 128242 max 128242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128242 Ave neighs/atom = 64.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.717307806866, Press = -0.403872843614705 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8424.3391 -8424.3391 -8499.1283 -8499.1283 289.44175 289.44175 23401.314 23401.314 -1455.0457 -1455.0457 88000 -8423.6368 -8423.6368 -8502.1804 -8502.1804 303.97215 303.97215 23421.133 23421.133 -2901.365 -2901.365 Loop time of 27.7325 on 1 procs for 1000 steps with 2000 atoms Performance: 3.115 ns/day, 7.703 hours/ns, 36.059 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 | 27.65 | 27.65 | 27.65 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015008 | 0.015008 | 0.015008 | 0.0 | 0.05 Output | 3.1199e-05 | 3.1199e-05 | 3.1199e-05 | 0.0 | 0.00 Modify | 0.06189 | 0.06189 | 0.06189 | 0.0 | 0.22 Other | | 0.005415 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128278 ave 128278 max 128278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128278 Ave neighs/atom = 64.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764697155405, Press = 0.0245256448201855 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8423.6368 -8423.6368 -8502.1804 -8502.1804 303.97215 303.97215 23421.133 23421.133 -2901.365 -2901.365 89000 -8427.1938 -8427.1938 -8501.2789 -8501.2789 286.71712 286.71712 23407.346 23407.346 -2097.7903 -2097.7903 Loop time of 27.7572 on 1 procs for 1000 steps with 2000 atoms Performance: 3.113 ns/day, 7.710 hours/ns, 36.027 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 | 27.675 | 27.675 | 27.675 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 0.05 Output | 2.5468e-05 | 2.5468e-05 | 2.5468e-05 | 0.0 | 0.00 Modify | 0.061853 | 0.061853 | 0.061853 | 0.0 | 0.22 Other | | 0.005379 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128232 ave 128232 max 128232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128232 Ave neighs/atom = 64.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.774629914216, Press = 0.535470239051692 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8427.1938 -8427.1938 -8501.2789 -8501.2789 286.71712 286.71712 23407.346 23407.346 -2097.7903 -2097.7903 90000 -8421.7915 -8421.7915 -8500.302 -8500.302 303.84377 303.84377 23393.562 23393.562 -902.57913 -902.57913 Loop time of 27.7714 on 1 procs for 1000 steps with 2000 atoms Performance: 3.111 ns/day, 7.714 hours/ns, 36.008 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 | 27.689 | 27.689 | 27.689 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015072 | 0.015072 | 0.015072 | 0.0 | 0.05 Output | 4.823e-05 | 4.823e-05 | 4.823e-05 | 0.0 | 0.00 Modify | 0.061775 | 0.061775 | 0.061775 | 0.0 | 0.22 Other | | 0.005384 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128318 ave 128318 max 128318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128318 Ave neighs/atom = 64.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813499280765, Press = 0.147140688347479 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8421.7915 -8421.7915 -8500.302 -8500.302 303.84377 303.84377 23393.562 23393.562 -902.57913 -902.57913 91000 -8425.9676 -8425.9676 -8501.608 -8501.608 292.73584 292.73584 23376.172 23376.172 84.921108 84.921108 Loop time of 27.6967 on 1 procs for 1000 steps with 2000 atoms Performance: 3.119 ns/day, 7.694 hours/ns, 36.105 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 | 27.614 | 27.614 | 27.614 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 0.05 Output | 3.8492e-05 | 3.8492e-05 | 3.8492e-05 | 0.0 | 0.00 Modify | 0.061847 | 0.061847 | 0.061847 | 0.0 | 0.22 Other | | 0.005417 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128326 ave 128326 max 128326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128326 Ave neighs/atom = 64.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838655653809, Press = -0.0343006649629954 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8425.9676 -8425.9676 -8501.608 -8501.608 292.73584 292.73584 23376.172 23376.172 84.921108 84.921108 92000 -8426.1133 -8426.1133 -8502.0499 -8502.0499 293.88267 293.88267 23362.346 23362.346 1114.0328 1114.0328 Loop time of 27.7098 on 1 procs for 1000 steps with 2000 atoms Performance: 3.118 ns/day, 7.697 hours/ns, 36.088 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 | 27.627 | 27.627 | 27.627 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01515 | 0.01515 | 0.01515 | 0.0 | 0.05 Output | 2.3715e-05 | 2.3715e-05 | 2.3715e-05 | 0.0 | 0.00 Modify | 0.061862 | 0.061862 | 0.061862 | 0.0 | 0.22 Other | | 0.005374 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128308 ave 128308 max 128308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128308 Ave neighs/atom = 64.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86846510233, Press = -0.0665028656274954 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8426.1133 -8426.1133 -8502.0499 -8502.0499 293.88267 293.88267 23362.346 23362.346 1114.0328 1114.0328 93000 -8424.9308 -8424.9308 -8501.3935 -8501.3935 295.91852 295.91852 23352.396 23352.396 1788.0316 1788.0316 Loop time of 27.7884 on 1 procs for 1000 steps with 2000 atoms Performance: 3.109 ns/day, 7.719 hours/ns, 35.986 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 | 27.706 | 27.706 | 27.706 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015059 | 0.015059 | 0.015059 | 0.0 | 0.05 Output | 4.1147e-05 | 4.1147e-05 | 4.1147e-05 | 0.0 | 0.00 Modify | 0.061986 | 0.061986 | 0.061986 | 0.0 | 0.22 Other | | 0.005421 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128282 ave 128282 max 128282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128282 Ave neighs/atom = 64.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849181763053, Press = -0.19168614481995 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8424.9308 -8424.9308 -8501.3935 -8501.3935 295.91852 295.91852 23352.396 23352.396 1788.0316 1788.0316 94000 -8430.1579 -8430.1579 -8503.4461 -8503.4461 283.63262 283.63262 23336.865 23336.865 2444.6978 2444.6978 Loop time of 27.7362 on 1 procs for 1000 steps with 2000 atoms Performance: 3.115 ns/day, 7.705 hours/ns, 36.054 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 | 27.654 | 27.654 | 27.654 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 0.05 Output | 2.3965e-05 | 2.3965e-05 | 2.3965e-05 | 0.0 | 0.00 Modify | 0.061852 | 0.061852 | 0.061852 | 0.0 | 0.22 Other | | 0.005409 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128308 ave 128308 max 128308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128308 Ave neighs/atom = 64.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839085785908, Press = -0.393841753490865 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8430.1579 -8430.1579 -8503.4461 -8503.4461 283.63262 283.63262 23336.865 23336.865 2444.6978 2444.6978 95000 -8425.09 -8425.09 -8500.7566 -8500.7566 292.83772 292.83772 23336.071 23336.071 3003.1433 3003.1433 Loop time of 27.5778 on 1 procs for 1000 steps with 2000 atoms Performance: 3.133 ns/day, 7.660 hours/ns, 36.261 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 | 27.495 | 27.495 | 27.495 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 0.05 Output | 3.748e-05 | 3.748e-05 | 3.748e-05 | 0.0 | 0.00 Modify | 0.061851 | 0.061851 | 0.061851 | 0.0 | 0.22 Other | | 0.005396 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128262 ave 128262 max 128262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128262 Ave neighs/atom = 64.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811423322978, Press = -0.514123922502528 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8425.09 -8425.09 -8500.7566 -8500.7566 292.83772 292.83772 23336.071 23336.071 3003.1433 3003.1433 96000 -8426.9149 -8426.9149 -8502.3961 -8502.3961 292.11993 292.11993 23336.695 23336.695 2667.2728 2667.2728 Loop time of 27.7726 on 1 procs for 1000 steps with 2000 atoms Performance: 3.111 ns/day, 7.715 hours/ns, 36.007 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 | 27.69 | 27.69 | 27.69 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015108 | 0.015108 | 0.015108 | 0.0 | 0.05 Output | 2.3023e-05 | 2.3023e-05 | 2.3023e-05 | 0.0 | 0.00 Modify | 0.061819 | 0.061819 | 0.061819 | 0.0 | 0.22 Other | | 0.005406 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128366 ave 128366 max 128366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128366 Ave neighs/atom = 64.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823790529313, Press = -0.920490178437149 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8426.9149 -8426.9149 -8502.3961 -8502.3961 292.11993 292.11993 23336.695 23336.695 2667.2728 2667.2728 97000 -8423.5028 -8423.5028 -8499.0245 -8499.0245 292.27683 292.27683 23367.024 23367.024 1106.3308 1106.3308 Loop time of 27.6763 on 1 procs for 1000 steps with 2000 atoms Performance: 3.122 ns/day, 7.688 hours/ns, 36.132 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 | 27.594 | 27.594 | 27.594 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015051 | 0.015051 | 0.015051 | 0.0 | 0.05 Output | 3.3282e-05 | 3.3282e-05 | 3.3282e-05 | 0.0 | 0.00 Modify | 0.06185 | 0.06185 | 0.06185 | 0.0 | 0.22 Other | | 0.005406 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128318 ave 128318 max 128318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128318 Ave neighs/atom = 64.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813367707112, Press = -0.688794797776799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8423.5028 -8423.5028 -8499.0245 -8499.0245 292.27683 292.27683 23367.024 23367.024 1106.3308 1106.3308 98000 -8426.65 -8426.65 -8503.622 -8503.622 297.88947 297.88947 23371.066 23371.066 250.19973 250.19973 Loop time of 27.7997 on 1 procs for 1000 steps with 2000 atoms Performance: 3.108 ns/day, 7.722 hours/ns, 35.972 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 | 27.717 | 27.717 | 27.717 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014985 | 0.014985 | 0.014985 | 0.0 | 0.05 Output | 2.4967e-05 | 2.4967e-05 | 2.4967e-05 | 0.0 | 0.00 Modify | 0.061877 | 0.061877 | 0.061877 | 0.0 | 0.22 Other | | 0.00539 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128292 ave 128292 max 128292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128292 Ave neighs/atom = 64.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84361056738, Press = -0.790834887715438 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8426.65 -8426.65 -8503.622 -8503.622 297.88947 297.88947 23371.066 23371.066 250.19973 250.19973 99000 -8425.3734 -8425.3734 -8499.8207 -8499.8207 288.11878 288.11878 23376.485 23376.485 271.55166 271.55166 Loop time of 27.6564 on 1 procs for 1000 steps with 2000 atoms Performance: 3.124 ns/day, 7.682 hours/ns, 36.158 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 | 27.574 | 27.574 | 27.574 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 0.05 Output | 3.3423e-05 | 3.3423e-05 | 3.3423e-05 | 0.0 | 0.00 Modify | 0.06182 | 0.06182 | 0.06182 | 0.0 | 0.22 Other | | 0.005392 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128260 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860945480941, Press = -0.667510434783123 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8425.3734 -8425.3734 -8499.8207 -8499.8207 288.11878 288.11878 23376.485 23376.485 271.55166 271.55166 100000 -8424.2913 -8424.2913 -8499.9436 -8499.9436 292.78231 292.78231 23389.059 23389.059 -587.1622 -587.1622 Loop time of 27.6865 on 1 procs for 1000 steps with 2000 atoms Performance: 3.121 ns/day, 7.691 hours/ns, 36.119 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 | 27.604 | 27.604 | 27.604 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015108 | 0.015108 | 0.015108 | 0.0 | 0.05 Output | 2.4546e-05 | 2.4546e-05 | 2.4546e-05 | 0.0 | 0.00 Modify | 0.061788 | 0.061788 | 0.061788 | 0.0 | 0.22 Other | | 0.005381 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128316 ave 128316 max 128316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128316 Ave neighs/atom = 64.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876191707061, Press = -0.71799517878992 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8424.2913 -8424.2913 -8499.9436 -8499.9436 292.78231 292.78231 23389.059 23389.059 -587.1622 -587.1622 101000 -8426.4617 -8426.4617 -8501.2189 -8501.2189 289.31818 289.31818 23406.966 23406.966 -2035.5405 -2035.5405 Loop time of 27.631 on 1 procs for 1000 steps with 2000 atoms Performance: 3.127 ns/day, 7.675 hours/ns, 36.191 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 | 27.549 | 27.549 | 27.549 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015149 | 0.015149 | 0.015149 | 0.0 | 0.05 Output | 3.209e-05 | 3.209e-05 | 3.209e-05 | 0.0 | 0.00 Modify | 0.061867 | 0.061867 | 0.061867 | 0.0 | 0.22 Other | | 0.005373 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128294 ave 128294 max 128294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128294 Ave neighs/atom = 64.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868891180367, Press = -0.925240369966065 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8426.4617 -8426.4617 -8501.2189 -8501.2189 289.31818 289.31818 23406.966 23406.966 -2035.5405 -2035.5405 102000 -8422.322 -8422.322 -8500.1679 -8500.1679 301.27192 301.27192 23425.335 23425.335 -3042.498 -3042.498 Loop time of 27.6667 on 1 procs for 1000 steps with 2000 atoms Performance: 3.123 ns/day, 7.685 hours/ns, 36.145 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 | 27.584 | 27.584 | 27.584 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 0.05 Output | 2.4396e-05 | 2.4396e-05 | 2.4396e-05 | 0.0 | 0.00 Modify | 0.061981 | 0.061981 | 0.061981 | 0.0 | 0.22 Other | | 0.005407 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128214 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895372225795, Press = -0.874613096123947 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8422.322 -8422.322 -8500.1679 -8500.1679 301.27192 301.27192 23425.335 23425.335 -3042.498 -3042.498 103000 -8427.9012 -8427.9012 -8501.7423 -8501.7423 285.77255 285.77255 23410.989 23410.989 -2409.2164 -2409.2164 Loop time of 27.6646 on 1 procs for 1000 steps with 2000 atoms Performance: 3.123 ns/day, 7.685 hours/ns, 36.147 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 | 27.582 | 27.582 | 27.582 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01513 | 0.01513 | 0.01513 | 0.0 | 0.05 Output | 2.3925e-05 | 2.3925e-05 | 2.3925e-05 | 0.0 | 0.00 Modify | 0.061967 | 0.061967 | 0.061967 | 0.0 | 0.22 Other | | 0.005379 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128238 ave 128238 max 128238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128238 Ave neighs/atom = 64.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903968823509, Press = -0.529859591166613 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8427.9012 -8427.9012 -8501.7423 -8501.7423 285.77255 285.77255 23410.989 23410.989 -2409.2164 -2409.2164 104000 -8423.3318 -8423.3318 -8498.3223 -8498.3223 290.22108 290.22108 23399.968 23399.968 -1131.1853 -1131.1853 Loop time of 27.6484 on 1 procs for 1000 steps with 2000 atoms Performance: 3.125 ns/day, 7.680 hours/ns, 36.168 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 | 27.566 | 27.566 | 27.566 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014995 | 0.014995 | 0.014995 | 0.0 | 0.05 Output | 3.8803e-05 | 3.8803e-05 | 3.8803e-05 | 0.0 | 0.00 Modify | 0.061908 | 0.061908 | 0.061908 | 0.0 | 0.22 Other | | 0.005427 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128224 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903939954785, Press = -0.309541997144311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8423.3318 -8423.3318 -8498.3223 -8498.3223 290.22108 290.22108 23399.968 23399.968 -1131.1853 -1131.1853 105000 -8427.1534 -8427.1534 -8501.9265 -8501.9265 289.37951 289.37951 23385.015 23385.015 -649.96897 -649.96897 Loop time of 27.6958 on 1 procs for 1000 steps with 2000 atoms Performance: 3.120 ns/day, 7.693 hours/ns, 36.107 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 | 27.613 | 27.613 | 27.613 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015052 | 0.015052 | 0.015052 | 0.0 | 0.05 Output | 2.3825e-05 | 2.3825e-05 | 2.3825e-05 | 0.0 | 0.00 Modify | 0.061955 | 0.061955 | 0.061955 | 0.0 | 0.22 Other | | 0.005411 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128284 ave 128284 max 128284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128284 Ave neighs/atom = 64.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921142661144, Press = -0.337285517050374 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8427.1534 -8427.1534 -8501.9265 -8501.9265 289.37951 289.37951 23385.015 23385.015 -649.96897 -649.96897 106000 -8423.326 -8423.326 -8500.2955 -8500.2955 297.87993 297.87993 23387.406 23387.406 -526.08721 -526.08721 Loop time of 27.7217 on 1 procs for 1000 steps with 2000 atoms Performance: 3.117 ns/day, 7.700 hours/ns, 36.073 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 | 27.639 | 27.639 | 27.639 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015052 | 0.015052 | 0.015052 | 0.0 | 0.05 Output | 3.8493e-05 | 3.8493e-05 | 3.8493e-05 | 0.0 | 0.00 Modify | 0.062028 | 0.062028 | 0.062028 | 0.0 | 0.22 Other | | 0.005432 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128244 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945698496157, Press = -0.224251006763526 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8423.326 -8423.326 -8500.2955 -8500.2955 297.87993 297.87993 23387.406 23387.406 -526.08721 -526.08721 107000 -8427.6584 -8427.6584 -8501.4379 -8501.4379 285.53445 285.53445 23375.202 23375.202 -6.3138709 -6.3138709 Loop time of 27.686 on 1 procs for 1000 steps with 2000 atoms Performance: 3.121 ns/day, 7.691 hours/ns, 36.119 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 | 27.604 | 27.604 | 27.604 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 0.05 Output | 2.2642e-05 | 2.2642e-05 | 2.2642e-05 | 0.0 | 0.00 Modify | 0.061848 | 0.061848 | 0.061848 | 0.0 | 0.22 Other | | 0.005359 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128280 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.14 Neighbor list builds = 0 Dangerous builds = 0 23377.4526407948 LAMMPS calculation completed