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. # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.5200136 3.5200136 3.5200136 Created orthogonal box = (0 0 0) to (35.200136 35.200136 35.200136) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.200136 35.200136 35.200136) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43614.7135521241 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/SM_445377835613_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/alloy, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17644.958 -17644.958 -17796.49 -17796.49 293.15 293.15 43614.714 43614.714 3710.9855 3710.9855 1000 -17481.498 -17481.498 -17634.86 -17634.86 296.68892 296.68892 43869.211 43869.211 2221.3288 2221.3288 Loop time of 15.7963 on 1 procs for 1000 steps with 4000 atoms Performance: 5.470 ns/day, 4.388 hours/ns, 63.306 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.567 | 15.567 | 15.567 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04167 | 0.04167 | 0.04167 | 0.0 | 0.26 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.17367 | 0.17367 | 0.17367 | 0.0 | 1.10 Other | | 0.01355 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 448000 ave 448000 max 448000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17481.498 -17481.498 -17634.86 -17634.86 296.68892 296.68892 43869.211 43869.211 2221.3288 2221.3288 2000 -17493.172 -17493.172 -17635.868 -17635.868 276.05504 276.05504 43878.504 43878.504 1311.904 1311.904 Loop time of 20.6307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.188 ns/day, 5.731 hours/ns, 48.471 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.28 | 20.28 | 20.28 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072456 | 0.072456 | 0.072456 | 0.0 | 0.35 Output | 8.6212e-05 | 8.6212e-05 | 8.6212e-05 | 0.0 | 0.00 Modify | 0.20922 | 0.20922 | 0.20922 | 0.0 | 1.01 Other | | 0.06875 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450636 ave 450636 max 450636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450636 Ave neighs/atom = 112.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17493.172 -17493.172 -17635.868 -17635.868 276.05504 276.05504 43878.504 43878.504 1311.904 1311.904 3000 -17488.953 -17488.953 -17643.231 -17643.231 298.46095 298.46095 43892.852 43892.852 819.66041 819.66041 Loop time of 16.9572 on 1 procs for 1000 steps with 4000 atoms Performance: 5.095 ns/day, 4.710 hours/ns, 58.972 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.712 | 16.712 | 16.712 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035309 | 0.035309 | 0.035309 | 0.0 | 0.21 Output | 4.8772e-05 | 4.8772e-05 | 4.8772e-05 | 0.0 | 0.00 Modify | 0.17517 | 0.17517 | 0.17517 | 0.0 | 1.03 Other | | 0.03502 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450566 ave 450566 max 450566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450566 Ave neighs/atom = 112.6415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17488.953 -17488.953 -17643.231 -17643.231 298.46095 298.46095 43892.852 43892.852 819.66041 819.66041 4000 -17488.654 -17488.654 -17644.862 -17644.862 302.19334 302.19334 43875.17 43875.17 1493.6997 1493.6997 Loop time of 23.1362 on 1 procs for 1000 steps with 4000 atoms Performance: 3.734 ns/day, 6.427 hours/ns, 43.222 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.786 | 22.786 | 22.786 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061462 | 0.061462 | 0.061462 | 0.0 | 0.27 Output | 8.4259e-05 | 8.4259e-05 | 8.4259e-05 | 0.0 | 0.00 Modify | 0.25059 | 0.25059 | 0.25059 | 0.0 | 1.08 Other | | 0.03848 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450225 ave 450225 max 450225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450225 Ave neighs/atom = 112.55625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17488.654 -17488.654 -17644.862 -17644.862 302.19334 302.19334 43875.17 43875.17 1493.6997 1493.6997 5000 -17492.245 -17492.245 -17643.206 -17643.206 292.04578 292.04578 43856.26 43856.26 2043.6394 2043.6394 Loop time of 19.155 on 1 procs for 1000 steps with 4000 atoms Performance: 4.511 ns/day, 5.321 hours/ns, 52.206 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.872 | 18.872 | 18.872 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071312 | 0.071312 | 0.071312 | 0.0 | 0.37 Output | 3.3753e-05 | 3.3753e-05 | 3.3753e-05 | 0.0 | 0.00 Modify | 0.17386 | 0.17386 | 0.17386 | 0.0 | 0.91 Other | | 0.03736 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450609 ave 450609 max 450609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450609 Ave neighs/atom = 112.65225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.922222517557, Press = -297.203306454128 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17492.245 -17492.245 -17643.206 -17643.206 292.04578 292.04578 43856.26 43856.26 2043.6394 2043.6394 6000 -17487.369 -17487.369 -17642.79 -17642.79 300.67352 300.67352 43841.31 43841.31 2954.676 2954.676 Loop time of 20.5282 on 1 procs for 1000 steps with 4000 atoms Performance: 4.209 ns/day, 5.702 hours/ns, 48.714 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.258 | 20.258 | 20.258 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04231 | 0.04231 | 0.04231 | 0.0 | 0.21 Output | 4.4965e-05 | 4.4965e-05 | 4.4965e-05 | 0.0 | 0.00 Modify | 0.21161 | 0.21161 | 0.21161 | 0.0 | 1.03 Other | | 0.01628 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450491 ave 450491 max 450491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450491 Ave neighs/atom = 112.62275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760935597941, Press = -38.5926841838278 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17487.369 -17487.369 -17642.79 -17642.79 300.67352 300.67352 43841.31 43841.31 2954.676 2954.676 7000 -17493.512 -17493.512 -17645.087 -17645.087 293.23245 293.23245 43862.821 43862.821 1693.9449 1693.9449 Loop time of 13.6028 on 1 procs for 1000 steps with 4000 atoms Performance: 6.352 ns/day, 3.779 hours/ns, 73.515 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 | 13.418 | 13.418 | 13.418 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032299 | 0.032299 | 0.032299 | 0.0 | 0.24 Output | 7.7556e-05 | 7.7556e-05 | 7.7556e-05 | 0.0 | 0.00 Modify | 0.136 | 0.136 | 0.136 | 0.0 | 1.00 Other | | 0.01635 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450675 ave 450675 max 450675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450675 Ave neighs/atom = 112.66875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.034919658557, Press = -22.2702268206469 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17493.512 -17493.512 -17645.087 -17645.087 293.23245 293.23245 43862.821 43862.821 1693.9449 1693.9449 8000 -17489.613 -17489.613 -17640.157 -17640.157 291.23755 291.23755 43888.785 43888.785 1036.0065 1036.0065 Loop time of 15.201 on 1 procs for 1000 steps with 4000 atoms Performance: 5.684 ns/day, 4.223 hours/ns, 65.785 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.967 | 14.967 | 14.967 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031963 | 0.031963 | 0.031963 | 0.0 | 0.21 Output | 6.2959e-05 | 6.2959e-05 | 6.2959e-05 | 0.0 | 0.00 Modify | 0.18515 | 0.18515 | 0.18515 | 0.0 | 1.22 Other | | 0.01667 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450661 ave 450661 max 450661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450661 Ave neighs/atom = 112.66525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.969924956851, Press = -12.002770716802 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17489.613 -17489.613 -17640.157 -17640.157 291.23755 291.23755 43888.785 43888.785 1036.0065 1036.0065 9000 -17495.405 -17495.405 -17646.457 -17646.457 292.21999 292.21999 43879.184 43879.184 1052.1332 1052.1332 Loop time of 13.6326 on 1 procs for 1000 steps with 4000 atoms Performance: 6.338 ns/day, 3.787 hours/ns, 73.354 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 | 13.449 | 13.449 | 13.449 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031449 | 0.031449 | 0.031449 | 0.0 | 0.23 Output | 3.183e-05 | 3.183e-05 | 3.183e-05 | 0.0 | 0.00 Modify | 0.13654 | 0.13654 | 0.13654 | 0.0 | 1.00 Other | | 0.01553 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450545 ave 450545 max 450545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450545 Ave neighs/atom = 112.63625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.660178380726, Press = -8.34670907736377 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17495.405 -17495.405 -17646.457 -17646.457 292.21999 292.21999 43879.184 43879.184 1052.1332 1052.1332 10000 -17488.55 -17488.55 -17641.516 -17641.516 295.92323 295.92323 43892.169 43892.169 884.93857 884.93857 Loop time of 13.7176 on 1 procs for 1000 steps with 4000 atoms Performance: 6.298 ns/day, 3.810 hours/ns, 72.899 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.536 | 13.536 | 13.536 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031052 | 0.031052 | 0.031052 | 0.0 | 0.23 Output | 4.9914e-05 | 4.9914e-05 | 4.9914e-05 | 0.0 | 0.00 Modify | 0.13719 | 0.13719 | 0.13719 | 0.0 | 1.00 Other | | 0.01367 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450376 ave 450376 max 450376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450376 Ave neighs/atom = 112.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.613618207708, Press = -8.33156744171306 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17488.55 -17488.55 -17641.516 -17641.516 295.92323 295.92323 43892.169 43892.169 884.93857 884.93857 11000 -17491.329 -17491.329 -17641.356 -17641.356 290.2373 290.2373 43885.725 43885.725 1007.5154 1007.5154 Loop time of 14.5641 on 1 procs for 1000 steps with 4000 atoms Performance: 5.932 ns/day, 4.046 hours/ns, 68.662 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 | 14.351 | 14.351 | 14.351 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042967 | 0.042967 | 0.042967 | 0.0 | 0.30 Output | 6.2017e-05 | 6.2017e-05 | 6.2017e-05 | 0.0 | 0.00 Modify | 0.14235 | 0.14235 | 0.14235 | 0.0 | 0.98 Other | | 0.02823 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450477 ave 450477 max 450477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450477 Ave neighs/atom = 112.61925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9397916379, Press = -15.2157275848903 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17491.329 -17491.329 -17641.356 -17641.356 290.2373 290.2373 43885.725 43885.725 1007.5154 1007.5154 12000 -17483.042 -17483.042 -17638.746 -17638.746 301.22052 301.22052 43901.609 43901.609 722.68826 722.68826 Loop time of 14.3752 on 1 procs for 1000 steps with 4000 atoms Performance: 6.010 ns/day, 3.993 hours/ns, 69.564 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.186 | 14.186 | 14.186 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033496 | 0.033496 | 0.033496 | 0.0 | 0.23 Output | 4.8551e-05 | 4.8551e-05 | 4.8551e-05 | 0.0 | 0.00 Modify | 0.1381 | 0.1381 | 0.1381 | 0.0 | 0.96 Other | | 0.01716 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450401 ave 450401 max 450401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450401 Ave neighs/atom = 112.60025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.126190586458, Press = -14.5182820134689 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17483.042 -17483.042 -17638.746 -17638.746 301.22052 301.22052 43901.609 43901.609 722.68826 722.68826 13000 -17489.426 -17489.426 -17640.024 -17640.024 291.34218 291.34218 43909.768 43909.768 235.72207 235.72207 Loop time of 14.3446 on 1 procs for 1000 steps with 4000 atoms Performance: 6.023 ns/day, 3.985 hours/ns, 69.712 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 | 14.141 | 14.141 | 14.141 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039072 | 0.039072 | 0.039072 | 0.0 | 0.27 Output | 5.6607e-05 | 5.6607e-05 | 5.6607e-05 | 0.0 | 0.00 Modify | 0.14064 | 0.14064 | 0.14064 | 0.0 | 0.98 Other | | 0.02373 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450394 ave 450394 max 450394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450394 Ave neighs/atom = 112.5985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.190710044115, Press = -9.10552187887768 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17489.426 -17489.426 -17640.024 -17640.024 291.34218 291.34218 43909.768 43909.768 235.72207 235.72207 14000 -17495.21 -17495.21 -17647.328 -17647.328 294.28405 294.28405 43913.623 43913.623 -327.76905 -327.76905 Loop time of 14.5926 on 1 procs for 1000 steps with 4000 atoms Performance: 5.921 ns/day, 4.054 hours/ns, 68.528 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.376 | 14.376 | 14.376 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042382 | 0.042382 | 0.042382 | 0.0 | 0.29 Output | 3.9634e-05 | 3.9634e-05 | 3.9634e-05 | 0.0 | 0.00 Modify | 0.14314 | 0.14314 | 0.14314 | 0.0 | 0.98 Other | | 0.03076 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450299 ave 450299 max 450299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450299 Ave neighs/atom = 112.57475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.092906056623, Press = -7.15473763762626 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17495.21 -17495.21 -17647.328 -17647.328 294.28405 294.28405 43913.623 43913.623 -327.76905 -327.76905 15000 -17488.31 -17488.31 -17641.057 -17641.057 295.50042 295.50042 43926.325 43926.325 -375.85956 -375.85956 Loop time of 14.5474 on 1 procs for 1000 steps with 4000 atoms Performance: 5.939 ns/day, 4.041 hours/ns, 68.741 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.347 | 14.347 | 14.347 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037414 | 0.037414 | 0.037414 | 0.0 | 0.26 Output | 6.0023e-05 | 6.0023e-05 | 6.0023e-05 | 0.0 | 0.00 Modify | 0.14081 | 0.14081 | 0.14081 | 0.0 | 0.97 Other | | 0.02214 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450016 ave 450016 max 450016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450016 Ave neighs/atom = 112.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.990123862256, Press = -5.50611186553608 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17488.31 -17488.31 -17641.057 -17641.057 295.50042 295.50042 43926.325 43926.325 -375.85956 -375.85956 16000 -17490.883 -17490.883 -17643.081 -17643.081 294.4366 294.4366 43932.886 43932.886 -824.56217 -824.56217 Loop time of 14.8076 on 1 procs for 1000 steps with 4000 atoms Performance: 5.835 ns/day, 4.113 hours/ns, 67.533 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 | 14.608 | 14.608 | 14.608 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037401 | 0.037401 | 0.037401 | 0.0 | 0.25 Output | 3.9544e-05 | 3.9544e-05 | 3.9544e-05 | 0.0 | 0.00 Modify | 0.13958 | 0.13958 | 0.13958 | 0.0 | 0.94 Other | | 0.02223 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450297 ave 450297 max 450297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450297 Ave neighs/atom = 112.57425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.065662286606, Press = -5.09132131352894 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17490.883 -17490.883 -17643.081 -17643.081 294.4366 294.4366 43932.886 43932.886 -824.56217 -824.56217 17000 -17486.774 -17486.774 -17639.373 -17639.373 295.21426 295.21426 43942.353 43942.353 -923.11057 -923.11057 Loop time of 14.7205 on 1 procs for 1000 steps with 4000 atoms Performance: 5.869 ns/day, 4.089 hours/ns, 67.932 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 | 14.507 | 14.507 | 14.507 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042928 | 0.042928 | 0.042928 | 0.0 | 0.29 Output | 0.00013369 | 0.00013369 | 0.00013369 | 0.0 | 0.00 Modify | 0.14319 | 0.14319 | 0.14319 | 0.0 | 0.97 Other | | 0.0276 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450133 ave 450133 max 450133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450133 Ave neighs/atom = 112.53325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.126226560113, Press = -4.31512131286944 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17486.774 -17486.774 -17639.373 -17639.373 295.21426 295.21426 43942.353 43942.353 -923.11057 -923.11057 18000 -17491.819 -17491.819 -17644.275 -17644.275 294.93697 294.93697 43960.765 43960.765 -1975.178 -1975.178 Loop time of 14.8666 on 1 procs for 1000 steps with 4000 atoms Performance: 5.812 ns/day, 4.130 hours/ns, 67.265 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 | 14.65 | 14.65 | 14.65 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044064 | 0.044064 | 0.044064 | 0.0 | 0.30 Output | 0.00014173 | 0.00014173 | 0.00014173 | 0.0 | 0.00 Modify | 0.14338 | 0.14338 | 0.14338 | 0.0 | 0.96 Other | | 0.02882 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450177 ave 450177 max 450177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450177 Ave neighs/atom = 112.54425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.157874182093, Press = -3.8144939821873 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17491.819 -17491.819 -17644.275 -17644.275 294.93697 294.93697 43960.765 43960.765 -1975.178 -1975.178 19000 -17486.531 -17486.531 -17638.642 -17638.642 294.26921 294.26921 43980.618 43980.618 -2428.6675 -2428.6675 Loop time of 14.7163 on 1 procs for 1000 steps with 4000 atoms Performance: 5.871 ns/day, 4.088 hours/ns, 67.952 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 | 14.522 | 14.522 | 14.522 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036004 | 0.036004 | 0.036004 | 0.0 | 0.24 Output | 8.492e-05 | 8.492e-05 | 8.492e-05 | 0.0 | 0.00 Modify | 0.13907 | 0.13907 | 0.13907 | 0.0 | 0.95 Other | | 0.01917 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449994 ave 449994 max 449994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449994 Ave neighs/atom = 112.4985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.325764607626, Press = -3.53811306594093 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17486.531 -17486.531 -17638.642 -17638.642 294.26921 294.26921 43980.618 43980.618 -2428.6675 -2428.6675 20000 -17490.282 -17490.282 -17643.416 -17643.416 296.24832 296.24832 43963.963 43963.963 -1931.4036 -1931.4036 Loop time of 14.7285 on 1 procs for 1000 steps with 4000 atoms Performance: 5.866 ns/day, 4.091 hours/ns, 67.896 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 | 14.525 | 14.525 | 14.525 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039179 | 0.039179 | 0.039179 | 0.0 | 0.27 Output | 4.4504e-05 | 4.4504e-05 | 4.4504e-05 | 0.0 | 0.00 Modify | 0.14054 | 0.14054 | 0.14054 | 0.0 | 0.95 Other | | 0.02341 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450046 ave 450046 max 450046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450046 Ave neighs/atom = 112.5115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.353489630323, Press = -2.19915037062 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17490.282 -17490.282 -17643.416 -17643.416 296.24832 296.24832 43963.963 43963.963 -1931.4036 -1931.4036 21000 -17489.085 -17489.085 -17642.123 -17642.123 296.06306 296.06306 43943.347 43943.347 -1041.7688 -1041.7688 Loop time of 14.6913 on 1 procs for 1000 steps with 4000 atoms Performance: 5.881 ns/day, 4.081 hours/ns, 68.068 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 | 14.507 | 14.507 | 14.507 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032785 | 0.032785 | 0.032785 | 0.0 | 0.22 Output | 5.322e-05 | 5.322e-05 | 5.322e-05 | 0.0 | 0.00 Modify | 0.13755 | 0.13755 | 0.13755 | 0.0 | 0.94 Other | | 0.0136 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450025 ave 450025 max 450025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450025 Ave neighs/atom = 112.50625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458183579328, Press = -1.7930708561542 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17489.085 -17489.085 -17642.123 -17642.123 296.06306 296.06306 43943.347 43943.347 -1041.7688 -1041.7688 22000 -17487.441 -17487.441 -17639.822 -17639.822 294.79082 294.79082 43935.346 43935.346 -666.3729 -666.3729 Loop time of 14.6332 on 1 procs for 1000 steps with 4000 atoms Performance: 5.904 ns/day, 4.065 hours/ns, 68.338 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 | 14.438 | 14.438 | 14.438 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035951 | 0.035951 | 0.035951 | 0.0 | 0.25 Output | 4.8742e-05 | 4.8742e-05 | 4.8742e-05 | 0.0 | 0.00 Modify | 0.13932 | 0.13932 | 0.13932 | 0.0 | 0.95 Other | | 0.01956 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max in Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449901 ave 449901 max 449901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449901 Ave neighs/atom = 112.47525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.695397517084, Press = -3.89278847945318 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17528.407 -17528.407 -17660.17 -17660.17 254.9054 254.9054 43879.464 43879.464 -126.83655 -126.83655 23000 -17533.243 -17533.243 -17663.259 -17663.259 251.52391 251.52391 43844.803 43844.803 1027.1274 1027.1274 Loop time of 14.6088 on 1 procs for 1000 steps with 4000 atoms Performance: 5.914 ns/day, 4.058 hours/ns, 68.452 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.373 | 14.373 | 14.373 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051183 | 0.051183 | 0.051183 | 0.0 | 0.35 Output | 5.9752e-05 | 5.9752e-05 | 5.9752e-05 | 0.0 | 0.00 Modify | 0.14708 | 0.14708 | 0.14708 | 0.0 | 1.01 Other | | 0.03758 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450087 ave 450087 max 450087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450087 Ave neighs/atom = 112.52175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.699278412736, Press = 2.62261090184697 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17533.243 -17533.243 -17663.259 -17663.259 251.52391 251.52391 43844.803 43844.803 1027.1274 1027.1274 24000 -17533.459 -17533.459 -17662.794 -17662.794 250.20795 250.20795 43899.035 43899.035 -1135.6196 -1135.6196 Loop time of 14.6807 on 1 procs for 1000 steps with 4000 atoms Performance: 5.885 ns/day, 4.078 hours/ns, 68.117 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.43 | 14.43 | 14.43 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056985 | 0.056985 | 0.056985 | 0.0 | 0.39 Output | 4.4364e-05 | 4.4364e-05 | 4.4364e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 1.02 Other | | 0.0441 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450060 ave 450060 max 450060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450060 Ave neighs/atom = 112.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.666782774117, Press = -1.40799787421089 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17533.459 -17533.459 -17662.794 -17662.794 250.20795 250.20795 43899.035 43899.035 -1135.6196 -1135.6196 25000 -17531.91 -17531.91 -17662.154 -17662.154 251.96644 251.96644 43839.615 43839.615 1271.4266 1271.4266 Loop time of 14.693 on 1 procs for 1000 steps with 4000 atoms Performance: 5.880 ns/day, 4.081 hours/ns, 68.060 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.439 | 14.439 | 14.439 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057943 | 0.057943 | 0.057943 | 0.0 | 0.39 Output | 4.4063e-05 | 4.4063e-05 | 4.4063e-05 | 0.0 | 0.00 Modify | 0.15038 | 0.15038 | 0.15038 | 0.0 | 1.02 Other | | 0.04524 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449855 ave 449855 max 449855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449855 Ave neighs/atom = 112.46375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.5986883181, Press = 0.432621222797583 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17531.91 -17531.91 -17662.154 -17662.154 251.96644 251.96644 43839.615 43839.615 1271.4266 1271.4266 26000 -17533.255 -17533.255 -17664.456 -17664.456 253.8177 253.8177 43906.715 43906.715 -1537.1125 -1537.1125 Loop time of 14.7157 on 1 procs for 1000 steps with 4000 atoms Performance: 5.871 ns/day, 4.088 hours/ns, 67.955 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 | 14.463 | 14.463 | 14.463 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05768 | 0.05768 | 0.05768 | 0.0 | 0.39 Output | 4.4294e-05 | 4.4294e-05 | 4.4294e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 1.02 Other | | 0.0453 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450100 ave 450100 max 450100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450100 Ave neighs/atom = 112.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.593922061341, Press = 0.236848511756834 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17533.255 -17533.255 -17664.456 -17664.456 253.8177 253.8177 43906.715 43906.715 -1537.1125 -1537.1125 27000 -17528.438 -17528.438 -17663.183 -17663.183 260.67519 260.67519 43806.705 43806.705 2637.5525 2637.5525 Loop time of 14.6983 on 1 procs for 1000 steps with 4000 atoms Performance: 5.878 ns/day, 4.083 hours/ns, 68.035 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.455 | 14.455 | 14.455 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054102 | 0.054102 | 0.054102 | 0.0 | 0.37 Output | 5.2779e-05 | 5.2779e-05 | 5.2779e-05 | 0.0 | 0.00 Modify | 0.14794 | 0.14794 | 0.14794 | 0.0 | 1.01 Other | | 0.04151 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449877 ave 449877 max 449877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449877 Ave neighs/atom = 112.46925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.64513757596, Press = -1.7296707671202 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17528.438 -17528.438 -17663.183 -17663.183 260.67519 260.67519 43806.705 43806.705 2637.5525 2637.5525 28000 -17534.343 -17534.343 -17663.612 -17663.612 250.07902 250.07902 43910.971 43910.971 -1641.9532 -1641.9532 Loop time of 15.8295 on 1 procs for 1000 steps with 4000 atoms Performance: 5.458 ns/day, 4.397 hours/ns, 63.173 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.585 | 15.585 | 15.585 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046673 | 0.046673 | 0.046673 | 0.0 | 0.29 Output | 6.4592e-05 | 6.4592e-05 | 6.4592e-05 | 0.0 | 0.00 Modify | 0.14417 | 0.14417 | 0.14417 | 0.0 | 0.91 Other | | 0.05333 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450292 ave 450292 max 450292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450292 Ave neighs/atom = 112.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.635443314185, Press = 2.24501181420744 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17534.343 -17534.343 -17663.612 -17663.612 250.07902 250.07902 43910.971 43910.971 -1641.9532 -1641.9532 29000 -17532.525 -17532.525 -17663.961 -17663.961 254.27238 254.27238 43856.794 43856.794 545.77448 545.77448 Loop time of 15.2557 on 1 procs for 1000 steps with 4000 atoms Performance: 5.663 ns/day, 4.238 hours/ns, 65.549 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.994 | 14.994 | 14.994 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052843 | 0.052843 | 0.052843 | 0.0 | 0.35 Output | 6.0534e-05 | 6.0534e-05 | 6.0534e-05 | 0.0 | 0.00 Modify | 0.16783 | 0.16783 | 0.16783 | 0.0 | 1.10 Other | | 0.04046 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449920 ave 449920 max 449920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449920 Ave neighs/atom = 112.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.62315035765, Press = -1.20729144092627 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17532.525 -17532.525 -17663.961 -17663.961 254.27238 254.27238 43856.794 43856.794 545.77448 545.77448 30000 -17529.006 -17529.006 -17661.137 -17661.137 255.61737 255.61737 43876.851 43876.851 -109.97474 -109.97474 Loop time of 14.5958 on 1 procs for 1000 steps with 4000 atoms Performance: 5.920 ns/day, 4.054 hours/ns, 68.513 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.384 | 14.384 | 14.384 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042831 | 0.042831 | 0.042831 | 0.0 | 0.29 Output | 5.0445e-05 | 5.0445e-05 | 5.0445e-05 | 0.0 | 0.00 Modify | 0.13958 | 0.13958 | 0.13958 | 0.0 | 0.96 Other | | 0.02978 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450026 ave 450026 max 450026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450026 Ave neighs/atom = 112.5065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.63858860843, Press = 1.21753294857657 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17529.006 -17529.006 -17661.137 -17661.137 255.61737 255.61737 43876.851 43876.851 -109.97474 -109.97474 31000 -17533.231 -17533.231 -17661.451 -17661.451 248.05004 248.05004 43871.862 43871.862 -0.72235036 -0.72235036 Loop time of 14.6021 on 1 procs for 1000 steps with 4000 atoms Performance: 5.917 ns/day, 4.056 hours/ns, 68.483 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 | 14.355 | 14.355 | 14.355 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055564 | 0.055564 | 0.055564 | 0.0 | 0.38 Output | 5.5375e-05 | 5.5375e-05 | 5.5375e-05 | 0.0 | 0.00 Modify | 0.14807 | 0.14807 | 0.14807 | 0.0 | 1.01 Other | | 0.04357 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450017 ave 450017 max 450017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450017 Ave neighs/atom = 112.50425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.624754228147, Press = -1.04338545459588 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17533.231 -17533.231 -17661.451 -17661.451 248.05004 248.05004 43871.862 43871.862 -0.72235036 -0.72235036 32000 -17532.413 -17532.413 -17663.174 -17663.174 252.96596 252.96596 43855.106 43855.106 597.05649 597.05649 Loop time of 14.593 on 1 procs for 1000 steps with 4000 atoms Performance: 5.921 ns/day, 4.054 hours/ns, 68.526 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 | 14.342 | 14.342 | 14.342 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057308 | 0.057308 | 0.057308 | 0.0 | 0.39 Output | 6.2608e-05 | 6.2608e-05 | 6.2608e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 1.02 Other | | 0.04492 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450053 ave 450053 max 450053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450053 Ave neighs/atom = 112.51325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.620820177535, Press = 2.53452663502016 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17532.413 -17532.413 -17663.174 -17663.174 252.96596 252.96596 43855.106 43855.106 597.05649 597.05649 33000 -17533.021 -17533.021 -17663.204 -17663.204 251.84919 251.84919 43909.479 43909.479 -1530.9323 -1530.9323 Loop time of 16.5369 on 1 procs for 1000 steps with 4000 atoms Performance: 5.225 ns/day, 4.594 hours/ns, 60.471 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.242 | 16.242 | 16.242 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079048 | 0.079048 | 0.079048 | 0.0 | 0.48 Output | 4.8331e-05 | 4.8331e-05 | 4.8331e-05 | 0.0 | 0.00 Modify | 0.17011 | 0.17011 | 0.17011 | 0.0 | 1.03 Other | | 0.0452 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450138 ave 450138 max 450138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450138 Ave neighs/atom = 112.5345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.607417196241, Press = -2.2692802254113 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17533.021 -17533.021 -17663.204 -17663.204 251.84919 251.84919 43909.479 43909.479 -1530.9323 -1530.9323 34000 -17530.256 -17530.256 -17661.7 -17661.7 254.28725 254.28725 43845.14 43845.14 1123.3125 1123.3125 Loop time of 15.2231 on 1 procs for 1000 steps with 4000 atoms Performance: 5.676 ns/day, 4.229 hours/ns, 65.690 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.972 | 14.972 | 14.972 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057248 | 0.057248 | 0.057248 | 0.0 | 0.38 Output | 5.808e-05 | 5.808e-05 | 5.808e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.98 Other | | 0.04502 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449841 ave 449841 max 449841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449841 Ave neighs/atom = 112.46025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.576400719616, Press = 1.13379326021064 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17530.256 -17530.256 -17661.7 -17661.7 254.28725 254.28725 43845.14 43845.14 1123.3125 1123.3125 35000 -17531.913 -17531.913 -17661.602 -17661.602 250.89343 250.89343 43901.448 43901.448 -1181.4758 -1181.4758 Loop time of 15.0392 on 1 procs for 1000 steps with 4000 atoms Performance: 5.745 ns/day, 4.178 hours/ns, 66.493 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.799 | 14.799 | 14.799 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053135 | 0.053135 | 0.053135 | 0.0 | 0.35 Output | 4.8371e-05 | 4.8371e-05 | 4.8371e-05 | 0.0 | 0.00 Modify | 0.1477 | 0.1477 | 0.1477 | 0.0 | 0.98 Other | | 0.03959 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450098 ave 450098 max 450098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450098 Ave neighs/atom = 112.5245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.575411590282, Press = -0.547144340184876 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17531.913 -17531.913 -17661.602 -17661.602 250.89343 250.89343 43901.448 43901.448 -1181.4758 -1181.4758 36000 -17531.972 -17531.972 -17664.395 -17664.395 256.18197 256.18197 43829.673 43829.673 1622.5956 1622.5956 Loop time of 14.5048 on 1 procs for 1000 steps with 4000 atoms Performance: 5.957 ns/day, 4.029 hours/ns, 68.943 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 | 14.292 | 14.292 | 14.292 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043578 | 0.043578 | 0.043578 | 0.0 | 0.30 Output | 6.2799e-05 | 6.2799e-05 | 6.2799e-05 | 0.0 | 0.00 Modify | 0.14158 | 0.14158 | 0.14158 | 0.0 | 0.98 Other | | 0.02724 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449899 ave 449899 max 449899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449899 Ave neighs/atom = 112.47475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.515922702831, Press = 0.333204529338276 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17531.972 -17531.972 -17664.395 -17664.395 256.18197 256.18197 43829.673 43829.673 1622.5956 1622.5956 37000 -17532.524 -17532.524 -17662.676 -17662.676 251.78838 251.78838 43915.313 43915.313 -1783.9126 -1783.9126 Loop time of 14.5908 on 1 procs for 1000 steps with 4000 atoms Performance: 5.922 ns/day, 4.053 hours/ns, 68.536 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 | 14.347 | 14.347 | 14.347 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054725 | 0.054725 | 0.054725 | 0.0 | 0.38 Output | 3.6639e-05 | 3.6639e-05 | 3.6639e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 1.01 Other | | 0.04151 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450140 ave 450140 max 450140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450140 Ave neighs/atom = 112.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.485236770004, Press = 0.317476719826074 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17532.524 -17532.524 -17662.676 -17662.676 251.78838 251.78838 43915.313 43915.313 -1783.9126 -1783.9126 38000 -17531.705 -17531.705 -17666.552 -17666.552 260.87103 260.87103 43817.34 43817.34 1999.2703 1999.2703 Loop time of 14.5266 on 1 procs for 1000 steps with 4000 atoms Performance: 5.948 ns/day, 4.035 hours/ns, 68.839 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 | 14.316 | 14.316 | 14.316 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042805 | 0.042805 | 0.042805 | 0.0 | 0.29 Output | 4.253e-05 | 4.253e-05 | 4.253e-05 | 0.0 | 0.00 Modify | 0.1412 | 0.1412 | 0.1412 | 0.0 | 0.97 Other | | 0.02695 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449842 ave 449842 max 449842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449842 Ave neighs/atom = 112.4605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.421509189928, Press = -0.942761200211151 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17531.705 -17531.705 -17666.552 -17666.552 260.87103 260.87103 43817.34 43817.34 1999.2703 1999.2703 39000 -17534.562 -17534.562 -17663.131 -17663.131 248.72609 248.72609 43897.332 43897.332 -1124.2253 -1124.2253 Loop time of 14.6362 on 1 procs for 1000 steps with 4000 atoms Performance: 5.903 ns/day, 4.066 hours/ns, 68.324 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 | 14.391 | 14.391 | 14.391 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054856 | 0.054856 | 0.054856 | 0.0 | 0.37 Output | 4.5426e-05 | 4.5426e-05 | 4.5426e-05 | 0.0 | 0.00 Modify | 0.14803 | 0.14803 | 0.14803 | 0.0 | 1.01 Other | | 0.04229 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450116 ave 450116 max 450116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450116 Ave neighs/atom = 112.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.416354152378, Press = 1.93883422661979 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17534.562 -17534.562 -17663.131 -17663.131 248.72609 248.72609 43897.332 43897.332 -1124.2253 -1124.2253 40000 -17528.494 -17528.494 -17660.485 -17660.485 255.34646 255.34646 43870.714 43870.714 114.53096 114.53096 Loop time of 14.5313 on 1 procs for 1000 steps with 4000 atoms Performance: 5.946 ns/day, 4.036 hours/ns, 68.817 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 | 14.322 | 14.322 | 14.322 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041877 | 0.041877 | 0.041877 | 0.0 | 0.29 Output | 4.2691e-05 | 4.2691e-05 | 4.2691e-05 | 0.0 | 0.00 Modify | 0.14091 | 0.14091 | 0.14091 | 0.0 | 0.97 Other | | 0.02618 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449941 ave 449941 max 449941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449941 Ave neighs/atom = 112.48525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.401082066735, Press = -0.543767517338292 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17528.494 -17528.494 -17660.485 -17660.485 255.34646 255.34646 43870.714 43870.714 114.53096 114.53096 41000 -17531.461 -17531.461 -17661.322 -17661.322 251.22424 251.22424 43866.017 43866.017 224.1222 224.1222 Loop time of 14.9665 on 1 procs for 1000 steps with 4000 atoms Performance: 5.773 ns/day, 4.157 hours/ns, 66.816 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.703 | 14.703 | 14.703 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068571 | 0.068571 | 0.068571 | 0.0 | 0.46 Output | 3.6609e-05 | 3.6609e-05 | 3.6609e-05 | 0.0 | 0.00 Modify | 0.14974 | 0.14974 | 0.14974 | 0.0 | 1.00 Other | | 0.04542 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450146 ave 450146 max 450146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450146 Ave neighs/atom = 112.5365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385395820115, Press = 0.945618568703607 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17531.461 -17531.461 -17661.322 -17661.322 251.22424 251.22424 43866.017 43866.017 224.1222 224.1222 42000 -17533.949 -17533.949 -17663.574 -17663.574 250.76821 250.76821 43887.32 43887.32 -701.26659 -701.26659 Loop time of 14.6075 on 1 procs for 1000 steps with 4000 atoms Performance: 5.915 ns/day, 4.058 hours/ns, 68.458 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 | 14.382 | 14.382 | 14.382 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047862 | 0.047862 | 0.047862 | 0.0 | 0.33 Output | 6.0324e-05 | 6.0324e-05 | 6.0324e-05 | 0.0 | 0.00 Modify | 0.14388 | 0.14388 | 0.14388 | 0.0 | 0.98 Other | | 0.03347 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450186 ave 450186 max 450186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450186 Ave neighs/atom = 112.5465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407429745549, Press = -0.406824905015959 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17533.949 -17533.949 -17663.574 -17663.574 250.76821 250.76821 43887.32 43887.32 -701.26659 -701.26659 43000 -17531.242 -17531.242 -17664.082 -17664.082 256.98656 256.98656 43834.052 43834.052 1452.6932 1452.6932 Loop time of 15.0757 on 1 procs for 1000 steps with 4000 atoms Performance: 5.731 ns/day, 4.188 hours/ns, 66.332 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.823 | 14.823 | 14.823 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057509 | 0.057509 | 0.057509 | 0.0 | 0.38 Output | 4.5756e-05 | 4.5756e-05 | 4.5756e-05 | 0.0 | 0.00 Modify | 0.14951 | 0.14951 | 0.14951 | 0.0 | 0.99 Other | | 0.04526 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449925 ave 449925 max 449925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449925 Ave neighs/atom = 112.48125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.424988233697, Press = 0.745798188614167 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17531.242 -17531.242 -17664.082 -17664.082 256.98656 256.98656 43834.052 43834.052 1452.6932 1452.6932 44000 -17535.506 -17535.506 -17665.159 -17665.159 250.82413 250.82413 43941.738 43941.738 -2966.5079 -2966.5079 Loop time of 16.1666 on 1 procs for 1000 steps with 4000 atoms Performance: 5.344 ns/day, 4.491 hours/ns, 61.856 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.875 | 15.875 | 15.875 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063009 | 0.063009 | 0.063009 | 0.0 | 0.39 Output | 4.9904e-05 | 4.9904e-05 | 4.9904e-05 | 0.0 | 0.00 Modify | 0.17998 | 0.17998 | 0.17998 | 0.0 | 1.11 Other | | 0.04882 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450111 ave 450111 max 450111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450111 Ave neighs/atom = 112.52775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387208953188, Press = -0.0143725324786453 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17535.506 -17535.506 -17665.159 -17665.159 250.82413 250.82413 43941.738 43941.738 -2966.5079 -2966.5079 45000 -17530.827 -17530.827 -17662.814 -17662.814 255.33836 255.33836 43823.653 43823.653 1845.849 1845.849 Loop time of 15.9299 on 1 procs for 1000 steps with 4000 atoms Performance: 5.424 ns/day, 4.425 hours/ns, 62.775 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.674 | 15.674 | 15.674 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054858 | 0.054858 | 0.054858 | 0.0 | 0.34 Output | 4.245e-05 | 4.245e-05 | 4.245e-05 | 0.0 | 0.00 Modify | 0.15829 | 0.15829 | 0.15829 | 0.0 | 0.99 Other | | 0.0424 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449741 ave 449741 max 449741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449741 Ave neighs/atom = 112.43525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368529644303, Press = -0.0523492995523053 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17530.827 -17530.827 -17662.814 -17662.814 255.33836 255.33836 43823.653 43823.653 1845.849 1845.849 46000 -17533.144 -17533.144 -17664.466 -17664.466 254.0517 254.0517 43893.983 43893.983 -983.86909 -983.86909 Loop time of 17.0356 on 1 procs for 1000 steps with 4000 atoms Performance: 5.072 ns/day, 4.732 hours/ns, 58.701 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.776 | 16.776 | 16.776 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055985 | 0.055985 | 0.055985 | 0.0 | 0.33 Output | 5.4482e-05 | 5.4482e-05 | 5.4482e-05 | 0.0 | 0.00 Modify | 0.15989 | 0.15989 | 0.15989 | 0.0 | 0.94 Other | | 0.04347 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450221 ave 450221 max 450221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450221 Ave neighs/atom = 112.55525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.356439024404, Press = 0.696589698719054 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17533.144 -17533.144 -17664.466 -17664.466 254.0517 254.0517 43893.983 43893.983 -983.86909 -983.86909 47000 -17532.172 -17532.172 -17665.839 -17665.839 258.58924 258.58924 43870.351 43870.351 -59.719335 -59.719335 Loop time of 14.7292 on 1 procs for 1000 steps with 4000 atoms Performance: 5.866 ns/day, 4.091 hours/ns, 67.892 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.477 | 14.477 | 14.477 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057669 | 0.057669 | 0.057669 | 0.0 | 0.39 Output | 5.1587e-05 | 5.1587e-05 | 5.1587e-05 | 0.0 | 0.00 Modify | 0.14969 | 0.14969 | 0.14969 | 0.0 | 1.02 Other | | 0.04522 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449919 ave 449919 max 449919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449919 Ave neighs/atom = 112.47975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387177717722, Press = -0.32548057011046 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17532.172 -17532.172 -17665.839 -17665.839 258.58924 258.58924 43870.351 43870.351 -59.719335 -59.719335 48000 -17526.311 -17526.311 -17659.106 -17659.106 256.90246 256.90246 43871.386 43871.386 139.38296 139.38296 Loop time of 14.7293 on 1 procs for 1000 steps with 4000 atoms Performance: 5.866 ns/day, 4.091 hours/ns, 67.892 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.472 | 14.472 | 14.472 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05935 | 0.05935 | 0.05935 | 0.0 | 0.40 Output | 4.237e-05 | 4.237e-05 | 4.237e-05 | 0.0 | 0.00 Modify | 0.15128 | 0.15128 | 0.15128 | 0.0 | 1.03 Other | | 0.04661 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449873 ave 449873 max 449873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449873 Ave neighs/atom = 112.46825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.402160629686, Press = 0.47303521023801 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17526.311 -17526.311 -17659.106 -17659.106 256.90246 256.90246 43871.386 43871.386 139.38296 139.38296 49000 -17534.608 -17534.608 -17665.736 -17665.736 253.67668 253.67668 43875.684 43875.684 -417.70014 -417.70014 Loop time of 14.6872 on 1 procs for 1000 steps with 4000 atoms Performance: 5.883 ns/day, 4.080 hours/ns, 68.086 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 | 14.435 | 14.435 | 14.435 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057354 | 0.057354 | 0.057354 | 0.0 | 0.39 Output | 4.3041e-05 | 4.3041e-05 | 4.3041e-05 | 0.0 | 0.00 Modify | 0.14966 | 0.14966 | 0.14966 | 0.0 | 1.02 Other | | 0.04512 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450102 ave 450102 max 450102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450102 Ave neighs/atom = 112.5255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.425469043318, Press = -0.515865531747594 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17534.608 -17534.608 -17665.736 -17665.736 253.67668 253.67668 43875.684 43875.684 -417.70014 -417.70014 50000 -17531.687 -17531.687 -17664.07 -17664.07 256.10467 256.10467 43851.325 43851.325 744.64156 744.64156 Loop time of 14.7488 on 1 procs for 1000 steps with 4000 atoms Performance: 5.858 ns/day, 4.097 hours/ns, 67.802 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.492 | 14.492 | 14.492 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059463 | 0.059463 | 0.059463 | 0.0 | 0.40 Output | 5.4011e-05 | 5.4011e-05 | 5.4011e-05 | 0.0 | 0.00 Modify | 0.15094 | 0.15094 | 0.15094 | 0.0 | 1.02 Other | | 0.04674 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449907 ave 449907 max 449907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449907 Ave neighs/atom = 112.47675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.416815197595, Press = 1.16699439052236 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17531.687 -17531.687 -17664.07 -17664.07 256.10467 256.10467 43851.325 43851.325 744.64156 744.64156 51000 -17533.249 -17533.249 -17664.507 -17664.507 253.92638 253.92638 43900.086 43900.086 -1315.533 -1315.533 Loop time of 14.6637 on 1 procs for 1000 steps with 4000 atoms Performance: 5.892 ns/day, 4.073 hours/ns, 68.196 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.414 | 14.414 | 14.414 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056933 | 0.056933 | 0.056933 | 0.0 | 0.39 Output | 4.3592e-05 | 4.3592e-05 | 4.3592e-05 | 0.0 | 0.00 Modify | 0.14929 | 0.14929 | 0.14929 | 0.0 | 1.02 Other | | 0.04369 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450019 ave 450019 max 450019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450019 Ave neighs/atom = 112.50475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.377772248053, Press = -0.851325960439078 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17533.249 -17533.249 -17664.507 -17664.507 253.92638 253.92638 43900.086 43900.086 -1315.533 -1315.533 52000 -17534.14 -17534.14 -17666.844 -17666.844 256.72558 256.72558 43839.983 43839.983 1028.785 1028.785 Loop time of 14.7097 on 1 procs for 1000 steps with 4000 atoms Performance: 5.874 ns/day, 4.086 hours/ns, 67.982 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.456 | 14.456 | 14.456 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057709 | 0.057709 | 0.057709 | 0.0 | 0.39 Output | 4.3351e-05 | 4.3351e-05 | 4.3351e-05 | 0.0 | 0.00 Modify | 0.15034 | 0.15034 | 0.15034 | 0.0 | 1.02 Other | | 0.04528 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449888 ave 449888 max 449888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449888 Ave neighs/atom = 112.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.359299377027, Press = 0.669279635459863 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17534.14 -17534.14 -17666.844 -17666.844 256.72558 256.72558 43839.983 43839.983 1028.785 1028.785 53000 -17531.097 -17531.097 -17662.439 -17662.439 254.08968 254.08968 43887.662 43887.662 -652.27219 -652.27219 Loop time of 14.6961 on 1 procs for 1000 steps with 4000 atoms Performance: 5.879 ns/day, 4.082 hours/ns, 68.045 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 | 14.443 | 14.443 | 14.443 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057698 | 0.057698 | 0.057698 | 0.0 | 0.39 Output | 4.3552e-05 | 4.3552e-05 | 4.3552e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 1.02 Other | | 0.04519 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450026 ave 450026 max 450026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450026 Ave neighs/atom = 112.5065 Neighbor list builds = 0 Dangerous builds = 0 43870.812457943 LAMMPS calculation completed