LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 27848.1295338222 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_771146361182_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10534.588 -10534.588 -10600 -10600 253.15 253.15 27848.13 27848.13 2508.8592 2508.8592 1000 -10464.44 -10464.44 -10534.802 -10534.802 272.30881 272.30881 27998.192 27998.192 656.46536 656.46536 Loop time of 38.6181 on 1 procs for 1000 steps with 2000 atoms Performance: 2.237 ns/day, 10.727 hours/ns, 25.895 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 | 38.538 | 38.538 | 38.538 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01512 | 0.01512 | 0.01512 | 0.0 | 0.04 Output | 0.00015789 | 0.00015789 | 0.00015789 | 0.0 | 0.00 Modify | 0.059842 | 0.059842 | 0.059842 | 0.0 | 0.15 Other | | 0.005454 | | | 0.01 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10464.44 -10464.44 -10534.802 -10534.802 272.30881 272.30881 27998.192 27998.192 656.46536 656.46536 2000 -10466.63 -10466.63 -10535.154 -10535.154 265.19708 265.19708 28035.095 28035.095 -1280.855 -1280.855 Loop time of 38.0921 on 1 procs for 1000 steps with 2000 atoms Performance: 2.268 ns/day, 10.581 hours/ns, 26.252 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 | 38.012 | 38.012 | 38.012 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 0.04 Output | 7.8727e-05 | 7.8727e-05 | 7.8727e-05 | 0.0 | 0.00 Modify | 0.059347 | 0.059347 | 0.059347 | 0.0 | 0.16 Other | | 0.005294 | | | 0.01 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: 199580 ave 199580 max 199580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199580 Ave neighs/atom = 99.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10466.63 -10466.63 -10535.154 -10535.154 265.19708 265.19708 28035.095 28035.095 -1280.855 -1280.855 3000 -10466.758 -10466.758 -10531.123 -10531.123 249.10014 249.10014 28037.885 28037.885 -1088.5494 -1088.5494 Loop time of 38.097 on 1 procs for 1000 steps with 2000 atoms Performance: 2.268 ns/day, 10.583 hours/ns, 26.249 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 | 38.018 | 38.018 | 38.018 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014868 | 0.014868 | 0.014868 | 0.0 | 0.04 Output | 3.6118e-05 | 3.6118e-05 | 3.6118e-05 | 0.0 | 0.00 Modify | 0.059182 | 0.059182 | 0.059182 | 0.0 | 0.16 Other | | 0.00529 | | | 0.01 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: 199178 ave 199178 max 199178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199178 Ave neighs/atom = 99.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10466.758 -10466.758 -10531.123 -10531.123 249.10014 249.10014 28037.885 28037.885 -1088.5494 -1088.5494 4000 -10465.485 -10465.485 -10531.148 -10531.148 254.12398 254.12398 28025.332 28025.332 -650.60786 -650.60786 Loop time of 38.1295 on 1 procs for 1000 steps with 2000 atoms Performance: 2.266 ns/day, 10.592 hours/ns, 26.226 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 | 38.05 | 38.05 | 38.05 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014824 | 0.014824 | 0.014824 | 0.0 | 0.04 Output | 4.803e-05 | 4.803e-05 | 4.803e-05 | 0.0 | 0.00 Modify | 0.059207 | 0.059207 | 0.059207 | 0.0 | 0.16 Other | | 0.005301 | | | 0.01 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: 198822 ave 198822 max 198822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198822 Ave neighs/atom = 99.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10465.485 -10465.485 -10531.148 -10531.148 254.12398 254.12398 28025.332 28025.332 -650.60786 -650.60786 5000 -10466.717 -10466.717 -10528.967 -10528.967 240.91713 240.91713 27989.646 27989.646 1456.519 1456.519 Loop time of 38.1834 on 1 procs for 1000 steps with 2000 atoms Performance: 2.263 ns/day, 10.606 hours/ns, 26.189 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 | 38.104 | 38.104 | 38.104 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014851 | 0.014851 | 0.014851 | 0.0 | 0.04 Output | 2.2081e-05 | 2.2081e-05 | 2.2081e-05 | 0.0 | 0.00 Modify | 0.0594 | 0.0594 | 0.0594 | 0.0 | 0.16 Other | | 0.005294 | | | 0.01 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: 198812 ave 198812 max 198812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198812 Ave neighs/atom = 99.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.962016772375, Press = 98.2269068057388 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10466.717 -10466.717 -10528.967 -10528.967 240.91713 240.91713 27989.646 27989.646 1456.519 1456.519 6000 -10464.945 -10464.945 -10531.174 -10531.174 256.31209 256.31209 27984.671 27984.671 1492.6204 1492.6204 Loop time of 38.099 on 1 procs for 1000 steps with 2000 atoms Performance: 2.268 ns/day, 10.583 hours/ns, 26.247 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 | 38.017 | 38.017 | 38.017 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015354 | 0.015354 | 0.015354 | 0.0 | 0.04 Output | 3.0487e-05 | 3.0487e-05 | 3.0487e-05 | 0.0 | 0.00 Modify | 0.061484 | 0.061484 | 0.061484 | 0.0 | 0.16 Other | | 0.005307 | | | 0.01 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: 199420 ave 199420 max 199420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199420 Ave neighs/atom = 99.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913387012395, Press = -27.2417518394636 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10464.945 -10464.945 -10531.174 -10531.174 256.31209 256.31209 27984.671 27984.671 1492.6204 1492.6204 7000 -10466.922 -10466.922 -10532.012 -10532.012 251.90783 251.90783 28015.579 28015.579 -233.13108 -233.13108 Loop time of 38.2351 on 1 procs for 1000 steps with 2000 atoms Performance: 2.260 ns/day, 10.621 hours/ns, 26.154 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 | 38.153 | 38.153 | 38.153 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 0.04 Output | 2.9225e-05 | 2.9225e-05 | 2.9225e-05 | 0.0 | 0.00 Modify | 0.061566 | 0.061566 | 0.061566 | 0.0 | 0.16 Other | | 0.005401 | | | 0.01 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: 199746 ave 199746 max 199746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199746 Ave neighs/atom = 99.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.864335696205, Press = -36.6132241997418 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10466.922 -10466.922 -10532.012 -10532.012 251.90783 251.90783 28015.579 28015.579 -233.13108 -233.13108 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52701 262.52701 28076.321 28076.321 -3411.4896 -3411.4896 Loop time of 38.2005 on 1 procs for 1000 steps with 2000 atoms Performance: 2.262 ns/day, 10.611 hours/ns, 26.178 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 | 38.119 | 38.119 | 38.119 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 0.04 Output | 2.2192e-05 | 2.2192e-05 | 2.2192e-05 | 0.0 | 0.00 Modify | 0.061503 | 0.061503 | 0.061503 | 0.0 | 0.16 Other | | 0.005304 | | | 0.01 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: 199184 ave 199184 max 199184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199184 Ave neighs/atom = 99.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.144012805307, Press = -13.5638027191907 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10464.972 -10464.972 -10532.807 -10532.807 262.52701 262.52701 28076.321 28076.321 -3411.4896 -3411.4896 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28729 257.28729 28037.023 28037.023 -1259.7211 -1259.7211 Loop time of 38.2082 on 1 procs for 1000 steps with 2000 atoms Performance: 2.261 ns/day, 10.613 hours/ns, 26.172 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 | 38.126 | 38.126 | 38.126 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 0.04 Output | 3.2621e-05 | 3.2621e-05 | 3.2621e-05 | 0.0 | 0.00 Modify | 0.061547 | 0.061547 | 0.061547 | 0.0 | 0.16 Other | | 0.005333 | | | 0.01 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: 198204 ave 198204 max 198204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198204 Ave neighs/atom = 99.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389892515044, Press = 1.64050340052052 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10465.883 -10465.883 -10532.364 -10532.364 257.28729 257.28729 28037.023 28037.023 -1259.7211 -1259.7211 10000 -10467.734 -10467.734 -10531.613 -10531.613 247.21526 247.21526 28010.627 28010.627 227.88149 227.88149 Loop time of 38.151 on 1 procs for 1000 steps with 2000 atoms Performance: 2.265 ns/day, 10.598 hours/ns, 26.212 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 | 38.069 | 38.069 | 38.069 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014852 | 0.014852 | 0.014852 | 0.0 | 0.04 Output | 2.9034e-05 | 2.9034e-05 | 2.9034e-05 | 0.0 | 0.00 Modify | 0.061565 | 0.061565 | 0.061565 | 0.0 | 0.16 Other | | 0.005324 | | | 0.01 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: 198814 ave 198814 max 198814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198814 Ave neighs/atom = 99.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160264117478, Press = 3.02943870727561 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10467.734 -10467.734 -10531.613 -10531.613 247.21526 247.21526 28010.627 28010.627 227.88149 227.88149 11000 -10463.281 -10463.281 -10528.948 -10528.948 254.13819 254.13819 28001.598 28001.598 878.33208 878.33208 Loop time of 38.1708 on 1 procs for 1000 steps with 2000 atoms Performance: 2.264 ns/day, 10.603 hours/ns, 26.198 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 | 38.089 | 38.089 | 38.089 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014843 | 0.014843 | 0.014843 | 0.0 | 0.04 Output | 2.1941e-05 | 2.1941e-05 | 2.1941e-05 | 0.0 | 0.00 Modify | 0.06152 | 0.06152 | 0.06152 | 0.0 | 0.16 Other | | 0.005302 | | | 0.01 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: 199202 ave 199202 max 199202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199202 Ave neighs/atom = 99.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.923591886294, Press = 0.342189193241122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10463.281 -10463.281 -10528.948 -10528.948 254.13819 254.13819 28001.598 28001.598 878.33208 878.33208 12000 -10467.648 -10467.648 -10531.525 -10531.525 247.21226 247.21226 27983.185 27983.185 1485.3876 1485.3876 Loop time of 38.0561 on 1 procs for 1000 steps with 2000 atoms Performance: 2.270 ns/day, 10.571 hours/ns, 26.277 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 | 37.974 | 37.974 | 37.974 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014829 | 0.014829 | 0.014829 | 0.0 | 0.04 Output | 2.9946e-05 | 2.9946e-05 | 2.9946e-05 | 0.0 | 0.00 Modify | 0.061554 | 0.061554 | 0.061554 | 0.0 | 0.16 Other | | 0.005343 | | | 0.01 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: 199008 ave 199008 max 199008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199008 Ave neighs/atom = 99.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.239380827238, Press = -4.12722382830426 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10467.648 -10467.648 -10531.525 -10531.525 247.21226 247.21226 27983.185 27983.185 1485.3876 1485.3876 13000 -10462.982 -10462.982 -10532.717 -10532.717 269.88126 269.88126 28020.925 28020.925 -229.35346 -229.35346 Loop time of 38.1135 on 1 procs for 1000 steps with 2000 atoms Performance: 2.267 ns/day, 10.587 hours/ns, 26.237 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 | 38.032 | 38.032 | 38.032 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014866 | 0.014866 | 0.014866 | 0.0 | 0.04 Output | 2.1841e-05 | 2.1841e-05 | 2.1841e-05 | 0.0 | 0.00 Modify | 0.061563 | 0.061563 | 0.061563 | 0.0 | 0.16 Other | | 0.005332 | | | 0.01 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: 199750 ave 199750 max 199750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199750 Ave neighs/atom = 99.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440488962625, Press = -11.3039460576485 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10462.982 -10462.982 -10532.717 -10532.717 269.88126 269.88126 28020.925 28020.925 -229.35346 -229.35346 14000 -10467.981 -10467.981 -10533.549 -10533.549 253.75634 253.75634 28053.008 28053.008 -2296.0111 -2296.0111 Loop time of 38.2358 on 1 procs for 1000 steps with 2000 atoms Performance: 2.260 ns/day, 10.621 hours/ns, 26.153 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 | 38.154 | 38.154 | 38.154 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 0.04 Output | 3.1559e-05 | 3.1559e-05 | 3.1559e-05 | 0.0 | 0.00 Modify | 0.061581 | 0.061581 | 0.061581 | 0.0 | 0.16 Other | | 0.005331 | | | 0.01 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: 199222 ave 199222 max 199222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199222 Ave neighs/atom = 99.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.5156529198, Press = -4.82292863570932 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10467.981 -10467.981 -10533.549 -10533.549 253.75634 253.75634 28053.008 28053.008 -2296.0111 -2296.0111 15000 -10465.48 -10465.48 -10532.208 -10532.208 258.2411 258.2411 28040.379 28040.379 -1475.2172 -1475.2172 Loop time of 38.2613 on 1 procs for 1000 steps with 2000 atoms Performance: 2.258 ns/day, 10.628 hours/ns, 26.136 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 | 38.179 | 38.179 | 38.179 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015117 | 0.015117 | 0.015117 | 0.0 | 0.04 Output | 2.9245e-05 | 2.9245e-05 | 2.9245e-05 | 0.0 | 0.00 Modify | 0.061487 | 0.061487 | 0.061487 | 0.0 | 0.16 Other | | 0.005324 | | | 0.01 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: 198600 ave 198600 max 198600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198600 Ave neighs/atom = 99.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.489350557567, Press = 1.07519022516124 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10465.48 -10465.48 -10532.208 -10532.208 258.2411 258.2411 28040.379 28040.379 -1475.2172 -1475.2172 16000 -10469.372 -10469.372 -10535.362 -10535.362 255.38902 255.38902 28010.842 28010.842 -89.284238 -89.284238 Loop time of 38.1584 on 1 procs for 1000 steps with 2000 atoms Performance: 2.264 ns/day, 10.600 hours/ns, 26.207 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 | 38.077 | 38.077 | 38.077 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 0.04 Output | 2.1931e-05 | 2.1931e-05 | 2.1931e-05 | 0.0 | 0.00 Modify | 0.061509 | 0.061509 | 0.061509 | 0.0 | 0.16 Other | | 0.005329 | | | 0.01 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: 198778 ave 198778 max 198778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198778 Ave neighs/atom = 99.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.191220110881, Press = 2.36246004702548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10469.372 -10469.372 -10535.362 -10535.362 255.38902 255.38902 28010.842 28010.842 -89.284238 -89.284238 17000 -10465.137 -10465.137 -10531.441 -10531.441 256.60594 256.60594 28004.088 28004.088 397.79538 397.79538 Loop time of 38.0806 on 1 procs for 1000 steps with 2000 atoms Performance: 2.269 ns/day, 10.578 hours/ns, 26.260 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 | 37.999 | 37.999 | 37.999 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 0.04 Output | 2.9295e-05 | 2.9295e-05 | 2.9295e-05 | 0.0 | 0.00 Modify | 0.06155 | 0.06155 | 0.06155 | 0.0 | 0.16 Other | | 0.005306 | | | 0.01 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 00 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199000 ave 199000 max 199000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199000 Ave neighs/atom = 99.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.302172557583, Press = -6.29433334094337 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10456.217 -10456.217 -10526.967 -10526.967 273.8111 273.8111 28062.737 28062.737 -1941.3237 -1941.3237 18000 -10452.589 -10452.589 -10523.501 -10523.501 274.43566 274.43566 28023.332 28023.332 443.89252 443.89252 Loop time of 37.9253 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.535 hours/ns, 26.368 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 | 37.843 | 37.843 | 37.843 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014985 | 0.014985 | 0.014985 | 0.0 | 0.04 Output | 2.1891e-05 | 2.1891e-05 | 2.1891e-05 | 0.0 | 0.00 Modify | 0.061605 | 0.061605 | 0.061605 | 0.0 | 0.16 Other | | 0.005412 | | | 0.01 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: 198126 ave 198126 max 198126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198126 Ave neighs/atom = 99.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424096907304, Press = -1.89598129687712 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10452.589 -10452.589 -10523.501 -10523.501 274.43566 274.43566 28023.332 28023.332 443.89252 443.89252 19000 -10457.429 -10457.429 -10525.974 -10525.974 265.2772 265.2772 28024.682 28024.682 131.5315 131.5315 Loop time of 37.9295 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.536 hours/ns, 26.365 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 | 37.847 | 37.847 | 37.847 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014929 | 0.014929 | 0.014929 | 0.0 | 0.04 Output | 4.0596e-05 | 4.0596e-05 | 4.0596e-05 | 0.0 | 0.00 Modify | 0.061597 | 0.061597 | 0.061597 | 0.0 | 0.16 Other | | 0.005422 | | | 0.01 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: 198352 ave 198352 max 198352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198352 Ave neighs/atom = 99.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.542808781086, Press = -4.43251419703564 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10457.429 -10457.429 -10525.974 -10525.974 265.2772 265.2772 28024.682 28024.682 131.5315 131.5315 20000 -10456.742 -10456.742 -10527.641 -10527.641 274.38531 274.38531 28033.718 28033.718 -444.85333 -444.85333 Loop time of 37.9868 on 1 procs for 1000 steps with 2000 atoms Performance: 2.274 ns/day, 10.552 hours/ns, 26.325 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 | 37.905 | 37.905 | 37.905 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015017 | 0.015017 | 0.015017 | 0.0 | 0.04 Output | 3.6889e-05 | 3.6889e-05 | 3.6889e-05 | 0.0 | 0.00 Modify | 0.061624 | 0.061624 | 0.061624 | 0.0 | 0.16 Other | | 0.005426 | | | 0.01 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: 198526 ave 198526 max 198526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198526 Ave neighs/atom = 99.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.502810234455, Press = -3.82895289433544 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10456.742 -10456.742 -10527.641 -10527.641 274.38531 274.38531 28033.718 28033.718 -444.85333 -444.85333 21000 -10457.393 -10457.393 -10525.815 -10525.815 264.79848 264.79848 28014.678 28014.678 566.51727 566.51727 Loop time of 37.9758 on 1 procs for 1000 steps with 2000 atoms Performance: 2.275 ns/day, 10.549 hours/ns, 26.333 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 | 37.894 | 37.894 | 37.894 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 0.04 Output | 2.4666e-05 | 2.4666e-05 | 2.4666e-05 | 0.0 | 0.00 Modify | 0.061632 | 0.061632 | 0.061632 | 0.0 | 0.16 Other | | 0.005395 | | | 0.01 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: 198578 ave 198578 max 198578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198578 Ave neighs/atom = 99.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.525078724563, Press = -3.10577229041011 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10457.393 -10457.393 -10525.815 -10525.815 264.79848 264.79848 28014.678 28014.678 566.51727 566.51727 22000 -10453.022 -10453.022 -10524.093 -10524.093 275.05364 275.05364 28048.126 28048.126 -1032.9108 -1032.9108 Loop time of 37.9451 on 1 procs for 1000 steps with 2000 atoms Performance: 2.277 ns/day, 10.540 hours/ns, 26.354 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 | 37.863 | 37.863 | 37.863 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014959 | 0.014959 | 0.014959 | 0.0 | 0.04 Output | 3.9354e-05 | 3.9354e-05 | 3.9354e-05 | 0.0 | 0.00 Modify | 0.061624 | 0.061624 | 0.061624 | 0.0 | 0.16 Other | | 0.00542 | | | 0.01 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: 198702 ave 198702 max 198702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198702 Ave neighs/atom = 99.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.51805138395, Press = -2.98795430047511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10453.022 -10453.022 -10524.093 -10524.093 275.05364 275.05364 28048.126 28048.126 -1032.9108 -1032.9108 23000 -10457.297 -10457.297 -10527.279 -10527.279 270.83606 270.83606 28000.207 28000.207 1288.7535 1288.7535 Loop time of 38.0307 on 1 procs for 1000 steps with 2000 atoms Performance: 2.272 ns/day, 10.564 hours/ns, 26.295 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 | 37.948 | 37.948 | 37.948 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015008 | 0.015008 | 0.015008 | 0.0 | 0.04 Output | 7.1714e-05 | 7.1714e-05 | 7.1714e-05 | 0.0 | 0.00 Modify | 0.061709 | 0.061709 | 0.061709 | 0.0 | 0.16 Other | | 0.005421 | | | 0.01 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: 198254 ave 198254 max 198254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198254 Ave neighs/atom = 99.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.57751499728, Press = -2.30413817787669 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10457.297 -10457.297 -10527.279 -10527.279 270.83606 270.83606 28000.207 28000.207 1288.7535 1288.7535 24000 -10454.884 -10454.884 -10524.854 -10524.854 270.79205 270.79205 28057.78 28057.78 -1590.0287 -1590.0287 Loop time of 37.9199 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.533 hours/ns, 26.371 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 | 37.838 | 37.838 | 37.838 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 0.04 Output | 2.4135e-05 | 2.4135e-05 | 2.4135e-05 | 0.0 | 0.00 Modify | 0.061609 | 0.061609 | 0.061609 | 0.0 | 0.16 Other | | 0.0055 | | | 0.01 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: 199248 ave 199248 max 199248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199248 Ave neighs/atom = 99.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.575309505504, Press = -4.68147656730124 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10454.884 -10454.884 -10524.854 -10524.854 270.79205 270.79205 28057.78 28057.78 -1590.0287 -1590.0287 25000 -10458.361 -10458.361 -10527.763 -10527.763 268.59113 268.59113 28004.143 28004.143 975.19749 975.19749 Loop time of 37.9305 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.536 hours/ns, 26.364 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 | 37.848 | 37.848 | 37.848 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015155 | 0.015155 | 0.015155 | 0.0 | 0.04 Output | 3.8482e-05 | 3.8482e-05 | 3.8482e-05 | 0.0 | 0.00 Modify | 0.061677 | 0.061677 | 0.061677 | 0.0 | 0.16 Other | | 0.005492 | | | 0.01 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: 197912 ave 197912 max 197912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197912 Ave neighs/atom = 98.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.521978681714, Press = -0.441949394556181 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10458.361 -10458.361 -10527.763 -10527.763 268.59113 268.59113 28004.143 28004.143 975.19749 975.19749 26000 -10454.495 -10454.495 -10523.744 -10523.744 268.00209 268.00209 28030.285 28030.285 56.208104 56.208104 Loop time of 38.0168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.273 ns/day, 10.560 hours/ns, 26.304 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 | 37.935 | 37.935 | 37.935 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014969 | 0.014969 | 0.014969 | 0.0 | 0.04 Output | 2.3043e-05 | 2.3043e-05 | 2.3043e-05 | 0.0 | 0.00 Modify | 0.061607 | 0.061607 | 0.061607 | 0.0 | 0.16 Other | | 0.005404 | | | 0.01 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: 198938 ave 198938 max 198938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198938 Ave neighs/atom = 99.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.511149628519, Press = -5.2991983874933 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10454.495 -10454.495 -10523.744 -10523.744 268.00209 268.00209 28030.285 28030.285 56.208104 56.208104 27000 -10456.061 -10456.061 -10525.693 -10525.693 269.48405 269.48405 28034.786 28034.786 -460.32284 -460.32284 Loop time of 37.9895 on 1 procs for 1000 steps with 2000 atoms Performance: 2.274 ns/day, 10.553 hours/ns, 26.323 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 | 37.907 | 37.907 | 37.907 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 0.04 Output | 3.9744e-05 | 3.9744e-05 | 3.9744e-05 | 0.0 | 0.00 Modify | 0.061746 | 0.061746 | 0.061746 | 0.0 | 0.16 Other | | 0.005404 | | | 0.01 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: 198340 ave 198340 max 198340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198340 Ave neighs/atom = 99.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484751976739, Press = -0.695582115009524 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10456.061 -10456.061 -10525.693 -10525.693 269.48405 269.48405 28034.786 28034.786 -460.32284 -460.32284 28000 -10452.772 -10452.772 -10525.64 -10525.64 282.0063 282.0063 28024.747 28024.747 223.3122 223.3122 Loop time of 37.973 on 1 procs for 1000 steps with 2000 atoms Performance: 2.275 ns/day, 10.548 hours/ns, 26.334 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 | 37.891 | 37.891 | 37.891 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 0.04 Output | 2.2893e-05 | 2.2893e-05 | 2.2893e-05 | 0.0 | 0.00 Modify | 0.06169 | 0.06169 | 0.06169 | 0.0 | 0.16 Other | | 0.005393 | | | 0.01 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: 198608 ave 198608 max 198608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198608 Ave neighs/atom = 99.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.551751409257, Press = -3.07233743513076 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10452.772 -10452.772 -10525.64 -10525.64 282.0063 282.0063 28024.747 28024.747 223.3122 223.3122 29000 -10455.263 -10455.263 -10525.757 -10525.757 272.81928 272.81928 28037.388 28037.388 -543.30391 -543.30391 Loop time of 37.9017 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.528 hours/ns, 26.384 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 | 37.82 | 37.82 | 37.82 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01497 | 0.01497 | 0.01497 | 0.0 | 0.04 Output | 2.4887e-05 | 2.4887e-05 | 2.4887e-05 | 0.0 | 0.00 Modify | 0.061601 | 0.061601 | 0.061601 | 0.0 | 0.16 Other | | 0.005402 | | | 0.01 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: 198488 ave 198488 max 198488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198488 Ave neighs/atom = 99.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.541806484091, Press = -1.98320247291775 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10455.263 -10455.263 -10525.757 -10525.757 272.81928 272.81928 28037.388 28037.388 -543.30391 -543.30391 30000 -10455.698 -10455.698 -10524.824 -10524.824 267.52576 267.52576 28009.364 28009.364 1125.1659 1125.1659 Loop time of 37.9125 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.531 hours/ns, 26.377 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 | 37.83 | 37.83 | 37.83 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 0.04 Output | 3.8853e-05 | 3.8853e-05 | 3.8853e-05 | 0.0 | 0.00 Modify | 0.061644 | 0.061644 | 0.061644 | 0.0 | 0.16 Other | | 0.005408 | | | 0.01 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: 198594 ave 198594 max 198594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198594 Ave neighs/atom = 99.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.618928632473, Press = -2.38272127556469 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10455.698 -10455.698 -10524.824 -10524.824 267.52576 267.52576 28009.364 28009.364 1125.1659 1125.1659 31000 -10452.627 -10452.627 -10524.792 -10524.792 279.28686 279.28686 28060.491 28060.491 -1653.9037 -1653.9037 Loop time of 38.0182 on 1 procs for 1000 steps with 2000 atoms Performance: 2.273 ns/day, 10.561 hours/ns, 26.303 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 | 37.936 | 37.936 | 37.936 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015027 | 0.015027 | 0.015027 | 0.0 | 0.04 Output | 7.0001e-05 | 7.0001e-05 | 7.0001e-05 | 0.0 | 0.00 Modify | 0.061728 | 0.061728 | 0.061728 | 0.0 | 0.16 Other | | 0.005413 | | | 0.01 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: 198742 ave 198742 max 198742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198742 Ave neighs/atom = 99.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.600065170435, Press = -3.17626476578952 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10452.627 -10452.627 -10524.792 -10524.792 279.28686 279.28686 28060.491 28060.491 -1653.9037 -1653.9037 32000 -10457.332 -10457.332 -10526.826 -10526.826 268.94974 268.94974 27995.431 27995.431 1560.4744 1560.4744 Loop time of 37.7867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.287 ns/day, 10.496 hours/ns, 26.464 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 | 37.705 | 37.705 | 37.705 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015021 | 0.015021 | 0.015021 | 0.0 | 0.04 Output | 2.8333e-05 | 2.8333e-05 | 2.8333e-05 | 0.0 | 0.00 Modify | 0.06161 | 0.06161 | 0.06161 | 0.0 | 0.16 Other | | 0.005518 | | | 0.01 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: 197948 ave 197948 max 197948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197948 Ave neighs/atom = 98.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.629261530448, Press = -0.357061161224915 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10457.332 -10457.332 -10526.826 -10526.826 268.94974 268.94974 27995.431 27995.431 1560.4744 1560.4744 33000 -10453.78 -10453.78 -10525.404 -10525.404 277.1907 277.1907 28044.719 28044.719 -840.76646 -840.76646 Loop time of 38.0888 on 1 procs for 1000 steps with 2000 atoms Performance: 2.268 ns/day, 10.580 hours/ns, 26.254 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 | 38.007 | 38.007 | 38.007 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014939 | 0.014939 | 0.014939 | 0.0 | 0.04 Output | 4.823e-05 | 4.823e-05 | 4.823e-05 | 0.0 | 0.00 Modify | 0.061654 | 0.061654 | 0.061654 | 0.0 | 0.16 Other | | 0.00541 | | | 0.01 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: 199200 ave 199200 max 199200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199200 Ave neighs/atom = 99.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.559803013051, Press = -4.14379896463401 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10453.78 -10453.78 -10525.404 -10525.404 277.1907 277.1907 28044.719 28044.719 -840.76646 -840.76646 34000 -10458.338 -10458.338 -10527.836 -10527.836 268.96257 268.96257 28025.525 28025.525 -85.612919 -85.612919 Loop time of 37.9147 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.532 hours/ns, 26.375 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 | 37.833 | 37.833 | 37.833 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014941 | 0.014941 | 0.014941 | 0.0 | 0.04 Output | 3.2852e-05 | 3.2852e-05 | 3.2852e-05 | 0.0 | 0.00 Modify | 0.061626 | 0.061626 | 0.061626 | 0.0 | 0.16 Other | | 0.005385 | | | 0.01 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: 198236 ave 198236 max 198236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198236 Ave neighs/atom = 99.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.50123950728, Press = -0.364878581419308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10458.338 -10458.338 -10527.836 -10527.836 268.96257 268.96257 28025.525 28025.525 -85.612919 -85.612919 35000 -10454.258 -10454.258 -10525.593 -10525.593 276.07331 276.07331 28024.341 28024.341 202.92753 202.92753 Loop time of 37.965 on 1 procs for 1000 steps with 2000 atoms Performance: 2.276 ns/day, 10.546 hours/ns, 26.340 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 | 37.883 | 37.883 | 37.883 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015055 | 0.015055 | 0.015055 | 0.0 | 0.04 Output | 2.4576e-05 | 2.4576e-05 | 2.4576e-05 | 0.0 | 0.00 Modify | 0.061629 | 0.061629 | 0.061629 | 0.0 | 0.16 Other | | 0.005397 | | | 0.01 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: 198530 ave 198530 max 198530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198530 Ave neighs/atom = 99.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415986315681, Press = -2.48401317270502 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10454.258 -10454.258 -10525.593 -10525.593 276.07331 276.07331 28024.341 28024.341 202.92753 202.92753 36000 -10456.778 -10456.778 -10526.954 -10526.954 271.58639 271.58639 28032.145 28032.145 -323.03 -323.03 Loop time of 37.901 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.528 hours/ns, 26.385 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 | 37.819 | 37.819 | 37.819 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01499 | 0.01499 | 0.01499 | 0.0 | 0.04 Output | 3.6278e-05 | 3.6278e-05 | 3.6278e-05 | 0.0 | 0.00 Modify | 0.061627 | 0.061627 | 0.061627 | 0.0 | 0.16 Other | | 0.005369 | | | 0.01 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: 198706 ave 198706 max 198706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198706 Ave neighs/atom = 99.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397444394053, Press = -1.59866627727132 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10456.778 -10456.778 -10526.954 -10526.954 271.58639 271.58639 28032.145 28032.145 -323.03 -323.03 37000 -10457.945 -10457.945 -10529.077 -10529.077 275.28708 275.28708 28016.976 28016.976 196.02161 196.02161 Loop time of 37.8677 on 1 procs for 1000 steps with 2000 atoms Performance: 2.282 ns/day, 10.519 hours/ns, 26.408 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 | 37.786 | 37.786 | 37.786 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015027 | 0.015027 | 0.015027 | 0.0 | 0.04 Output | 2.4806e-05 | 2.4806e-05 | 2.4806e-05 | 0.0 | 0.00 Modify | 0.06156 | 0.06156 | 0.06156 | 0.0 | 0.16 Other | | 0.005398 | | | 0.01 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: 198496 ave 198496 max 198496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198496 Ave neighs/atom = 99.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.277650895749, Press = -2.09776085174791 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10457.945 -10457.945 -10529.077 -10529.077 275.28708 275.28708 28016.976 28016.976 196.02161 196.02161 38000 -10455.338 -10455.338 -10525.194 -10525.194 270.35027 270.35027 28043.941 28043.941 -733.44774 -733.44774 Loop time of 37.9238 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.534 hours/ns, 26.369 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 | 37.842 | 37.842 | 37.842 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 0.04 Output | 3.9974e-05 | 3.9974e-05 | 3.9974e-05 | 0.0 | 0.00 Modify | 0.061575 | 0.061575 | 0.061575 | 0.0 | 0.16 Other | | 0.005485 | | | 0.01 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: 198954 ave 198954 max 198954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198954 Ave neighs/atom = 99.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.28142378244, Press = -1.98026176489481 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10455.338 -10455.338 -10525.194 -10525.194 270.35027 270.35027 28043.941 28043.941 -733.44774 -733.44774 39000 -10452.123 -10452.123 -10524.008 -10524.008 278.20113 278.20113 28009.29 28009.29 1239.3502 1239.3502 Loop time of 37.8386 on 1 procs for 1000 steps with 2000 atoms Performance: 2.283 ns/day, 10.511 hours/ns, 26.428 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 | 37.756 | 37.756 | 37.756 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015034 | 0.015034 | 0.015034 | 0.0 | 0.04 Output | 7.5181e-05 | 7.5181e-05 | 7.5181e-05 | 0.0 | 0.00 Modify | 0.061623 | 0.061623 | 0.061623 | 0.0 | 0.16 Other | | 0.005469 | | | 0.01 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: 198186 ave 198186 max 198186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198186 Ave neighs/atom = 99.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.31556349144, Press = -1.47510507611645 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10452.123 -10452.123 -10524.008 -10524.008 278.20113 278.20113 28009.29 28009.29 1239.3502 1239.3502 40000 -10457.051 -10457.051 -10526.032 -10526.032 266.96125 266.96125 28046.733 28046.733 -1187.0875 -1187.0875 Loop time of 37.9588 on 1 procs for 1000 steps with 2000 atoms Performance: 2.276 ns/day, 10.544 hours/ns, 26.344 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 | 37.877 | 37.877 | 37.877 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 0.04 Output | 2.5458e-05 | 2.5458e-05 | 2.5458e-05 | 0.0 | 0.00 Modify | 0.061579 | 0.061579 | 0.061579 | 0.0 | 0.16 Other | | 0.005396 | | | 0.01 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: 198816 ave 198816 max 198816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198816 Ave neighs/atom = 99.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.367864585054, Press = -2.44056613293286 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10457.051 -10457.051 -10526.032 -10526.032 266.96125 266.96125 28046.733 28046.733 -1187.0875 -1187.0875 41000 -10454.07 -10454.07 -10525.052 -10525.052 274.7097 274.7097 28007.091 28007.091 1234.1659 1234.1659 Loop time of 37.9381 on 1 procs for 1000 steps with 2000 atoms Performance: 2.277 ns/day, 10.538 hours/ns, 26.359 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 | 37.856 | 37.856 | 37.856 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 0.04 Output | 3.751e-05 | 3.751e-05 | 3.751e-05 | 0.0 | 0.00 Modify | 0.061649 | 0.061649 | 0.061649 | 0.0 | 0.16 Other | | 0.005409 | | | 0.01 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: 198406 ave 198406 max 198406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198406 Ave neighs/atom = 99.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386729060197, Press = -0.241487513264215 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10454.07 -10454.07 -10525.052 -10525.052 274.7097 274.7097 28007.091 28007.091 1234.1659 1234.1659 42000 -10455.075 -10455.075 -10526.567 -10526.567 276.68163 276.68163 28033.606 28033.606 -391.2284 -391.2284 Loop time of 37.9694 on 1 procs for 1000 steps with 2000 atoms Performance: 2.276 ns/day, 10.547 hours/ns, 26.337 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 | 37.887 | 37.887 | 37.887 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 0.04 Output | 3.4434e-05 | 3.4434e-05 | 3.4434e-05 | 0.0 | 0.00 Modify | 0.06163 | 0.06163 | 0.06163 | 0.0 | 0.16 Other | | 0.005431 | | | 0.01 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: 198882 ave 198882 max 198882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198882 Ave neighs/atom = 99.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410226691333, Press = -3.40178766191105 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10455.075 -10455.075 -10526.567 -10526.567 276.68163 276.68163 28033.606 28033.606 -391.2284 -391.2284 43000 -10452.951 -10452.951 -10525.179 -10525.179 279.52986 279.52986 28042.546 28042.546 -730.36225 -730.36225 Loop time of 37.9367 on 1 procs for 1000 steps with 2000 atoms Performance: 2.277 ns/day, 10.538 hours/ns, 26.360 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 | 37.855 | 37.855 | 37.855 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 0.04 Output | 2.4466e-05 | 2.4466e-05 | 2.4466e-05 | 0.0 | 0.00 Modify | 0.061557 | 0.061557 | 0.061557 | 0.0 | 0.16 Other | | 0.005399 | | | 0.01 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: 198462 ave 198462 max 198462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198462 Ave neighs/atom = 99.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.465287701799, Press = -0.386189281521925 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10452.951 -10452.951 -10525.179 -10525.179 279.52986 279.52986 28042.546 28042.546 -730.36225 -730.36225 44000 -10456.471 -10456.471 -10524.981 -10524.981 265.13854 265.13854 27994.754 27994.754 1770.5831 1770.5831 Loop time of 37.8963 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.527 hours/ns, 26.388 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 | 37.814 | 37.814 | 37.814 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015021 | 0.015021 | 0.015021 | 0.0 | 0.04 Output | 3.6729e-05 | 3.6729e-05 | 3.6729e-05 | 0.0 | 0.00 Modify | 0.061546 | 0.061546 | 0.061546 | 0.0 | 0.16 Other | | 0.005402 | | | 0.01 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: 198230 ave 198230 max 198230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198230 Ave neighs/atom = 99.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.502317242289, Press = -2.46481653425354 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10456.471 -10456.471 -10524.981 -10524.981 265.13854 265.13854 27994.754 27994.754 1770.5831 1770.5831 45000 -10454.34 -10454.34 -10524.164 -10524.164 270.22496 270.22496 28056.273 28056.273 -1399.2638 -1399.2638 Loop time of 38.0708 on 1 procs for 1000 steps with 2000 atoms Performance: 2.269 ns/day, 10.575 hours/ns, 26.267 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 | 37.989 | 37.989 | 37.989 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014973 | 0.014973 | 0.014973 | 0.0 | 0.04 Output | 4.6787e-05 | 4.6787e-05 | 4.6787e-05 | 0.0 | 0.00 Modify | 0.061589 | 0.061589 | 0.061589 | 0.0 | 0.16 Other | | 0.005398 | | | 0.01 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: 199044 ave 199044 max 199044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199044 Ave neighs/atom = 99.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.518842744846, Press = -1.11478387695799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10454.34 -10454.34 -10524.164 -10524.164 270.22496 270.22496 28056.273 28056.273 -1399.2638 -1399.2638 46000 -10456.7 -10456.7 -10526.844 -10526.844 271.46239 271.46239 28002.86 28002.86 1082.0905 1082.0905 Loop time of 37.9792 on 1 procs for 1000 steps with 2000 atoms Performance: 2.275 ns/day, 10.550 hours/ns, 26.330 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 | 37.897 | 37.897 | 37.897 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 0.04 Output | 4.0586e-05 | 4.0586e-05 | 4.0586e-05 | 0.0 | 0.00 Modify | 0.061654 | 0.061654 | 0.061654 | 0.0 | 0.16 Other | | 0.005406 | | | 0.01 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: 197880 ave 197880 max 197880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197880 Ave neighs/atom = 98.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.496012901663, Press = -1.48952599274625 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10456.7 -10456.7 -10526.844 -10526.844 271.46239 271.46239 28002.86 28002.86 1082.0905 1082.0905 47000 -10455.433 -10455.433 -10525.344 -10525.344 270.56367 270.56367 28041.905 28041.905 -692.26828 -692.26828 Loop time of 38.0323 on 1 procs for 1000 steps with 2000 atoms Performance: 2.272 ns/day, 10.565 hours/ns, 26.293 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 | 37.95 | 37.95 | 37.95 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 0.04 Output | 7.1434e-05 | 7.1434e-05 | 7.1434e-05 | 0.0 | 0.00 Modify | 0.061653 | 0.061653 | 0.061653 | 0.0 | 0.16 Other | | 0.005465 | | | 0.01 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: 199180 ave 199180 max 199180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199180 Ave neighs/atom = 99.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.480545219899, Press = -1.70120790709596 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10455.433 -10455.433 -10525.344 -10525.344 270.56367 270.56367 28041.905 28041.905 -692.26828 -692.26828 48000 -10455.183 -10455.183 -10525.124 -10525.124 270.67782 270.67782 28023.663 28023.663 256.43201 256.43201 Loop time of 38.0185 on 1 procs for 1000 steps with 2000 atoms Performance: 2.273 ns/day, 10.561 hours/ns, 26.303 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 | 37.937 | 37.937 | 37.937 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 0.04 Output | 2.4786e-05 | 2.4786e-05 | 2.4786e-05 | 0.0 | 0.00 Modify | 0.061578 | 0.061578 | 0.061578 | 0.0 | 0.16 Other | | 0.005384 | | | 0.01 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: 198318 ave 198318 max 198318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198318 Ave neighs/atom = 99.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.475554229286, Press = -1.41169724316795 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10455.183 -10455.183 -10525.124 -10525.124 270.67782 270.67782 28023.663 28023.663 256.43201 256.43201 49000 -10453.828 -10453.828 -10524.562 -10524.562 273.74702 273.74702 28026.936 28026.936 205.64308 205.64308 Loop time of 37.9113 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.531 hours/ns, 26.377 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 | 37.829 | 37.829 | 37.829 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01498 | 0.01498 | 0.01498 | 0.0 | 0.04 Output | 3.9203e-05 | 3.9203e-05 | 3.9203e-05 | 0.0 | 0.00 Modify | 0.061726 | 0.061726 | 0.061726 | 0.0 | 0.16 Other | | 0.005403 | | | 0.01 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: 198662 ave 198662 max 198662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198662 Ave neighs/atom = 99.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.526376000113, Press = -1.71625988202805 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10453.828 -10453.828 -10524.562 -10524.562 273.74702 273.74702 28026.936 28026.936 205.64308 205.64308 50000 -10454.914 -10454.914 -10525.617 -10525.617 273.62715 273.62715 28039.691 28039.691 -527.67163 -527.67163 Loop time of 38.003 on 1 procs for 1000 steps with 2000 atoms Performance: 2.274 ns/day, 10.556 hours/ns, 26.314 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 | 37.921 | 37.921 | 37.921 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015011 | 0.015011 | 0.015011 | 0.0 | 0.04 Output | 3.4745e-05 | 3.4745e-05 | 3.4745e-05 | 0.0 | 0.00 Modify | 0.061666 | 0.061666 | 0.061666 | 0.0 | 0.16 Other | | 0.005383 | | | 0.01 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: 198560 ave 198560 max 198560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198560 Ave neighs/atom = 99.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.544318083453, Press = -1.12320703846714 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10454.914 -10454.914 -10525.617 -10525.617 273.62715 273.62715 28039.691 28039.691 -527.67163 -527.67163 51000 -10456.869 -10456.869 -10526.603 -10526.603 269.87809 269.87809 27993.9 27993.9 1702.8605 1702.8605 Loop time of 37.9233 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.534 hours/ns, 26.369 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 | 37.841 | 37.841 | 37.841 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01497 | 0.01497 | 0.01497 | 0.0 | 0.04 Output | 2.4566e-05 | 2.4566e-05 | 2.4566e-05 | 0.0 | 0.00 Modify | 0.061625 | 0.061625 | 0.061625 | 0.0 | 0.16 Other | | 0.005396 | | | 0.01 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: 198316 ave 198316 max 198316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198316 Ave neighs/atom = 99.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.575714498011, Press = -1.74065382275707 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10456.869 -10456.869 -10526.603 -10526.603 269.87809 269.87809 27993.9 27993.9 1702.8605 1702.8605 52000 -10454.451 -10454.451 -10524.823 -10524.823 272.34591 272.34591 28076.61 28076.61 -2710.4951 -2710.4951 Loop time of 37.9388 on 1 procs for 1000 steps with 2000 atoms Performance: 2.277 ns/day, 10.539 hours/ns, 26.358 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 | 37.857 | 37.857 | 37.857 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 0.04 Output | 3.8091e-05 | 3.8091e-05 | 3.8091e-05 | 0.0 | 0.00 Modify | 0.061583 | 0.061583 | 0.061583 | 0.0 | 0.16 Other | | 0.005391 | | | 0.01 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: 199112 ave 199112 max 199112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199112 Ave neighs/atom = 99.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.573988293937, Press = -1.6325538374842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10454.451 -10454.451 -10524.823 -10524.823 272.34591 272.34591 28076.61 28076.61 -2710.4951 -2710.4951 53000 -10458.313 -10458.313 -10528.195 -10528.195 270.45212 270.45212 27982.645 27982.645 2166.5608 2166.5608 Loop time of 37.9087 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.530 hours/ns, 26.379 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 | 37.827 | 37.827 | 37.827 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014934 | 0.014934 | 0.014934 | 0.0 | 0.04 Output | 3.166e-05 | 3.166e-05 | 3.166e-05 | 0.0 | 0.00 Modify | 0.061663 | 0.061663 | 0.061663 | 0.0 | 0.16 Other | | 0.005416 | | | 0.01 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: 197520 ave 197520 max 197520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197520 Ave neighs/atom = 98.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.532174501209, Press = -0.84086087276533 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10458.313 -10458.313 -10528.195 -10528.195 270.45212 270.45212 27982.645 27982.645 2166.5608 2166.5608 54000 -10454.976 -10454.976 -10524.134 -10524.134 267.6472 267.6472 28041.632 28041.632 -722.73496 -722.73496 Loop time of 38.1079 on 1 procs for 1000 steps with 2000 atoms Performance: 2.267 ns/day, 10.586 hours/ns, 26.241 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 | 38.026 | 38.026 | 38.026 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014913 | 0.014913 | 0.014913 | 0.0 | 0.04 Output | 2.4385e-05 | 2.4385e-05 | 2.4385e-05 | 0.0 | 0.00 Modify | 0.061647 | 0.061647 | 0.061647 | 0.0 | 0.16 Other | | 0.005377 | | | 0.01 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: 199512 ave 199512 max 199512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199512 Ave neighs/atom = 99.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.490468825264, Press = -1.76336049552922 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10454.976 -10454.976 -10524.134 -10524.134 267.6472 267.6472 28041.632 28041.632 -722.73496 -722.73496 55000 -10456.066 -10456.066 -10526.565 -10526.565 272.84179 272.84179 28018.689 28018.689 218.19225 218.19225 Loop time of 37.9611 on 1 procs for 1000 steps with 2000 atoms Performance: 2.276 ns/day, 10.545 hours/ns, 26.343 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 | 37.879 | 37.879 | 37.879 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014967 | 0.014967 | 0.014967 | 0.0 | 0.04 Output | 5.5244e-05 | 5.5244e-05 | 5.5244e-05 | 0.0 | 0.00 Modify | 0.061698 | 0.061698 | 0.061698 | 0.0 | 0.16 Other | | 0.005417 | | | 0.01 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: 198092 ave 198092 max 198092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198092 Ave neighs/atom = 99.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.470417686809, Press = -0.861101927388708 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10456.066 -10456.066 -10526.565 -10526.565 272.84179 272.84179 28018.689 28018.689 218.19225 218.19225 56000 -10456.01 -10456.01 -10527.043 -10527.043 274.90316 274.90316 28025.595 28025.595 -58.38649 -58.38649 Loop time of 38.0375 on 1 procs for 1000 steps with 2000 atoms Performance: 2.271 ns/day, 10.566 hours/ns, 26.290 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 | 37.956 | 37.956 | 37.956 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014936 | 0.014936 | 0.014936 | 0.0 | 0.04 Output | 2.2492e-05 | 2.2492e-05 | 2.2492e-05 | 0.0 | 0.00 Modify | 0.061544 | 0.061544 | 0.061544 | 0.0 | 0.16 Other | | 0.005382 | | | 0.01 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: 198978 ave 198978 max 198978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198978 Ave neighs/atom = 99.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46601534358, Press = -1.82623460706005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10456.01 -10456.01 -10527.043 -10527.043 274.90316 274.90316 28025.595 28025.595 -58.38649 -58.38649 57000 -10452.913 -10452.913 -10527.483 -10527.483 288.59427 288.59427 28042.845 28042.845 -1019.8759 -1019.8759 Loop time of 37.9707 on 1 procs for 1000 steps with 2000 atoms Performance: 2.275 ns/day, 10.547 hours/ns, 26.336 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 | 37.889 | 37.889 | 37.889 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014921 | 0.014921 | 0.014921 | 0.0 | 0.04 Output | 4.0405e-05 | 4.0405e-05 | 4.0405e-05 | 0.0 | 0.00 Modify | 0.061664 | 0.061664 | 0.061664 | 0.0 | 0.16 Other | | 0.005407 | | | 0.01 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: 198614 ave 198614 max 198614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198614 Ave neighs/atom = 99.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445477696734, Press = -0.721748469458204 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10452.913 -10452.913 -10527.483 -10527.483 288.59427 288.59427 28042.845 28042.845 -1019.8759 -1019.8759 58000 -10454.769 -10454.769 -10525.778 -10525.778 274.80864 274.80864 27999.986 27999.986 1542.5251 1542.5251 Loop time of 37.8596 on 1 procs for 1000 steps with 2000 atoms Performance: 2.282 ns/day, 10.517 hours/ns, 26.413 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 | 37.778 | 37.778 | 37.778 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 0.04 Output | 3.4935e-05 | 3.4935e-05 | 3.4935e-05 | 0.0 | 0.00 Modify | 0.061643 | 0.061643 | 0.061643 | 0.0 | 0.16 Other | | 0.005414 | | | 0.01 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: 198364 ave 198364 max 198364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198364 Ave neighs/atom = 99.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484322482673, Press = -1.8556107448783 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10454.769 -10454.769 -10525.778 -10525.778 274.80864 274.80864 27999.986 27999.986 1542.5251 1542.5251 59000 -10454.758 -10454.758 -10526.496 -10526.496 277.63604 277.63604 28065.345 28065.345 -2182.7477 -2182.7477 Loop time of 37.9122 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.531 hours/ns, 26.377 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 | 37.83 | 37.83 | 37.83 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015004 | 0.015004 | 0.015004 | 0.0 | 0.04 Output | 2.4566e-05 | 2.4566e-05 | 2.4566e-05 | 0.0 | 0.00 Modify | 0.061567 | 0.061567 | 0.061567 | 0.0 | 0.16 Other | | 0.005386 | | | 0.01 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: 199154 ave 199154 max 199154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199154 Ave neighs/atom = 99.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484773395814, Press = -1.27887406720107 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10454.758 -10454.758 -10526.496 -10526.496 277.63604 277.63604 28065.345 28065.345 -2182.7477 -2182.7477 60000 -10455.07 -10455.07 -10525.93 -10525.93 274.23608 274.23608 27988.785 27988.785 2135.537 2135.537 Loop time of 37.8815 on 1 procs for 1000 steps with 2000 atoms Performance: 2.281 ns/day, 10.523 hours/ns, 26.398 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 | 37.799 | 37.799 | 37.799 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 0.04 Output | 3.9454e-05 | 3.9454e-05 | 3.9454e-05 | 0.0 | 0.00 Modify | 0.061615 | 0.061615 | 0.061615 | 0.0 | 0.16 Other | | 0.005381 | | | 0.01 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: 197990 ave 197990 max 197990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197990 Ave neighs/atom = 98.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.517721464966, Press = -0.944024011301669 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10455.07 -10455.07 -10525.93 -10525.93 274.23608 274.23608 27988.785 27988.785 2135.537 2135.537 61000 -10454.86 -10454.86 -10525.674 -10525.674 274.05732 274.05732 28059.948 28059.948 -1760.688 -1760.688 Loop time of 38.0185 on 1 procs for 1000 steps with 2000 atoms Performance: 2.273 ns/day, 10.561 hours/ns, 26.303 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 | 37.937 | 37.937 | 37.937 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014927 | 0.014927 | 0.014927 | 0.0 | 0.04 Output | 3.6399e-05 | 3.6399e-05 | 3.6399e-05 | 0.0 | 0.00 Modify | 0.061574 | 0.061574 | 0.061574 | 0.0 | 0.16 Other | | 0.005388 | | | 0.01 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: 199216 ave 199216 max 199216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199216 Ave neighs/atom = 99.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.505380665895, Press = -1.8174237508573 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10454.86 -10454.86 -10525.674 -10525.674 274.05732 274.05732 28059.948 28059.948 -1760.688 -1760.688 62000 -10454.402 -10454.402 -10525.725 -10525.725 276.02388 276.02388 28018.233 28018.233 427.04389 427.04389 Loop time of 37.8318 on 1 procs for 1000 steps with 2000 atoms Performance: 2.284 ns/day, 10.509 hours/ns, 26.433 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 | 37.75 | 37.75 | 37.75 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 0.04 Output | 2.4316e-05 | 2.4316e-05 | 2.4316e-05 | 0.0 | 0.00 Modify | 0.061603 | 0.061603 | 0.061603 | 0.0 | 0.16 Other | | 0.005382 | | | 0.01 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: 197834 ave 197834 max 197834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197834 Ave neighs/atom = 98.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.548696572217, Press = -0.90783165918256 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10454.402 -10454.402 -10525.725 -10525.725 276.02388 276.02388 28018.233 28018.233 427.04389 427.04389 63000 -10456.726 -10456.726 -10525.013 -10525.013 264.2779 264.2779 28024.312 28024.312 176.75563 176.75563 Loop time of 38.0055 on 1 procs for 1000 steps with 2000 atoms Performance: 2.273 ns/day, 10.557 hours/ns, 26.312 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 | 37.923 | 37.923 | 37.923 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014929 | 0.014929 | 0.014929 | 0.0 | 0.04 Output | 5.5504e-05 | 5.5504e-05 | 5.5504e-05 | 0.0 | 0.00 Modify | 0.061661 | 0.061661 | 0.061661 | 0.0 | 0.16 Other | | 0.005418 | | | 0.01 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: 198794 ave 198794 max 198794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198794 Ave neighs/atom = 99.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.533093012869, Press = -1.39243947854824 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10456.726 -10456.726 -10525.013 -10525.013 264.2779 264.2779 28024.312 28024.312 176.75563 176.75563 64000 -10456.692 -10456.692 -10525.936 -10525.936 267.98389 267.98389 28026.355 28026.355 -73.201885 -73.201885 Loop time of 38.0534 on 1 procs for 1000 steps with 2000 atoms Performance: 2.270 ns/day, 10.570 hours/ns, 26.279 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 | 37.971 | 37.971 | 37.971 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014985 | 0.014985 | 0.014985 | 0.0 | 0.04 Output | 2.2592e-05 | 2.2592e-05 | 2.2592e-05 | 0.0 | 0.00 Modify | 0.06154 | 0.06154 | 0.06154 | 0.0 | 0.16 Other | | 0.005417 | | | 0.01 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: 198620 ave 198620 max 198620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198620 Ave neighs/atom = 99.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.543511898864, Press = -0.989382916934798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10456.692 -10456.692 -10525.936 -10525.936 267.98389 267.98389 28026.355 28026.355 -73.201885 -73.201885 65000 -10455.128 -10455.128 -10524.4 -10524.4 268.08709 268.08709 28016.751 28016.751 651.70435 651.70435 Loop time of 38.0279 on 1 procs for 1000 steps with 2000 atoms Performance: 2.272 ns/day, 10.563 hours/ns, 26.296 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 | 37.946 | 37.946 | 37.946 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014968 | 0.014968 | 0.014968 | 0.0 | 0.04 Output | 4.0446e-05 | 4.0446e-05 | 4.0446e-05 | 0.0 | 0.00 Modify | 0.061702 | 0.061702 | 0.061702 | 0.0 | 0.16 Other | | 0.005399 | | | 0.01 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: 198552 ave 198552 max 198552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198552 Ave neighs/atom = 99.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.555027673369, Press = -1.54856799113544 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10455.128 -10455.128 -10524.4 -10524.4 268.08709 268.08709 28016.751 28016.751 651.70435 651.70435 66000 -10455.511 -10455.511 -10526.359 -10526.359 274.1858 274.1858 28064.918 28064.918 -2094.2116 -2094.2116 Loop time of 37.9023 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.528 hours/ns, 26.384 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 | 37.82 | 37.82 | 37.82 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 0.04 Output | 3.7991e-05 | 3.7991e-05 | 3.7991e-05 | 0.0 | 0.00 Modify | 0.061562 | 0.061562 | 0.061562 | 0.0 | 0.16 Other | | 0.005392 | | | 0.01 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: 198584 ave 198584 max 198584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198584 Ave neighs/atom = 99.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.590153923535, Press = -0.620995641941139 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10455.511 -10455.511 -10526.359 -10526.359 274.1858 274.1858 28064.918 28064.918 -2094.2116 -2094.2116 67000 -10452.817 -10452.817 -10523.112 -10523.112 272.051 272.051 27982.494 27982.494 2765.7391 2765.7391 Loop time of 37.9477 on 1 procs for 1000 steps with 2000 atoms Performance: 2.277 ns/day, 10.541 hours/ns, 26.352 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 | 37.866 | 37.866 | 37.866 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014962 | 0.014962 | 0.014962 | 0.0 | 0.04 Output | 2.4015e-05 | 2.4015e-05 | 2.4015e-05 | 0.0 | 0.00 Modify | 0.061607 | 0.061607 | 0.061607 | 0.0 | 0.16 Other | | 0.005385 | | | 0.01 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: 197984 ave 197984 max 197984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197984 Ave neighs/atom = 98.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.583833685839, Press = -1.4346859758635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10452.817 -10452.817 -10523.112 -10523.112 272.051 272.051 27982.494 27982.494 2765.7391 2765.7391 68000 -10456.267 -10456.267 -10525.375 -10525.375 267.45538 267.45538 28059.286 28059.286 -1863.1356 -1863.1356 Loop time of 38.0259 on 1 procs for 1000 steps with 2000 atoms Performance: 2.272 ns/day, 10.563 hours/ns, 26.298 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 | 37.944 | 37.944 | 37.944 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014935 | 0.014935 | 0.014935 | 0.0 | 0.04 Output | 4.0125e-05 | 4.0125e-05 | 4.0125e-05 | 0.0 | 0.00 Modify | 0.061566 | 0.061566 | 0.061566 | 0.0 | 0.16 Other | | 0.005381 | | | 0.01 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: 199186 ave 199186 max 199186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199186 Ave neighs/atom = 99.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.576457825532, Press = -1.32785130327842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10456.267 -10456.267 -10525.375 -10525.375 267.45538 267.45538 28059.286 28059.286 -1863.1356 -1863.1356 69000 -10452.223 -10452.223 -10523.573 -10523.573 276.13123 276.13123 28012.846 28012.846 1107.3794 1107.3794 Loop time of 37.8871 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.524 hours/ns, 26.394 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 | 37.805 | 37.805 | 37.805 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014906 | 0.014906 | 0.014906 | 0.0 | 0.04 Output | 3.4295e-05 | 3.4295e-05 | 3.4295e-05 | 0.0 | 0.00 Modify | 0.061564 | 0.061564 | 0.061564 | 0.0 | 0.16 Other | | 0.005385 | | | 0.01 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: 198156 ave 198156 max 198156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198156 Ave neighs/atom = 99.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.579481382739, Press = -0.809036907069693 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10452.223 -10452.223 -10523.573 -10523.573 276.13123 276.13123 28012.846 28012.846 1107.3794 1107.3794 70000 -10455.655 -10455.655 -10525.724 -10525.724 271.1727 271.1727 28031.845 28031.845 -240.59093 -240.59093 Loop time of 37.9143 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.532 hours/ns, 26.375 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 | 37.832 | 37.832 | 37.832 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 0.04 Output | 2.4025e-05 | 2.4025e-05 | 2.4025e-05 | 0.0 | 0.00 Modify | 0.061617 | 0.061617 | 0.061617 | 0.0 | 0.16 Other | | 0.005397 | | | 0.01 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: 198616 ave 198616 max 198616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198616 Ave neighs/atom = 99.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.601281024571, Press = -1.30306746033164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10455.655 -10455.655 -10525.724 -10525.724 271.1727 271.1727 28031.845 28031.845 -240.59093 -240.59093 71000 -10452.917 -10452.917 -10525.074 -10525.074 279.25441 279.25441 28031.496 28031.496 -31.219224 -31.219224 Loop time of 37.9591 on 1 procs for 1000 steps with 2000 atoms Performance: 2.276 ns/day, 10.544 hours/ns, 26.344 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 | 37.877 | 37.877 | 37.877 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 0.04 Output | 5.7518e-05 | 5.7518e-05 | 5.7518e-05 | 0.0 | 0.00 Modify | 0.061656 | 0.061656 | 0.061656 | 0.0 | 0.16 Other | | 0.005405 | | | 0.01 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: 198666 ave 198666 max 198666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198666 Ave neighs/atom = 99.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.593836596903, Press = -1.02110953110437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10452.917 -10452.917 -10525.074 -10525.074 279.25441 279.25441 28031.496 28031.496 -31.219224 -31.219224 72000 -10454.739 -10454.739 -10526.673 -10526.673 278.39475 278.39475 28029.323 28029.323 -155.53203 -155.53203 Loop time of 37.9505 on 1 procs for 1000 steps with 2000 atoms Performance: 2.277 ns/day, 10.542 hours/ns, 26.350 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 | 37.868 | 37.868 | 37.868 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014963 | 0.014963 | 0.014963 | 0.0 | 0.04 Output | 3.1109e-05 | 3.1109e-05 | 3.1109e-05 | 0.0 | 0.00 Modify | 0.061582 | 0.061582 | 0.061582 | 0.0 | 0.16 Other | | 0.005398 | | | 0.01 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: 198570 ave 198570 max 198570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198570 Ave neighs/atom = 99.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.612695239769, Press = -1.26070434470321 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10454.739 -10454.739 -10526.673 -10526.673 278.39475 278.39475 28029.323 28029.323 -155.53203 -155.53203 73000 -10453.709 -10453.709 -10525.161 -10525.161 276.52655 276.52655 28027.275 28027.275 56.828903 56.828903 Loop time of 37.919 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.533 hours/ns, 26.372 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 | 37.837 | 37.837 | 37.837 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015073 | 0.015073 | 0.015073 | 0.0 | 0.04 Output | 2.4485e-05 | 2.4485e-05 | 2.4485e-05 | 0.0 | 0.00 Modify | 0.061577 | 0.061577 | 0.061577 | 0.0 | 0.16 Other | | 0.005393 | | | 0.01 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: 198656 ave 198656 max 198656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198656 Ave neighs/atom = 99.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.611423617412, Press = -0.912050076682059 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10453.709 -10453.709 -10525.161 -10525.161 276.52655 276.52655 28027.275 28027.275 56.828903 56.828903 74000 -10459.395 -10459.395 -10528.8 -10528.8 268.6042 268.6042 28025.369 28025.369 -278.82327 -278.82327 Loop time of 37.8915 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.525 hours/ns, 26.391 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 | 37.809 | 37.809 | 37.809 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015094 | 0.015094 | 0.015094 | 0.0 | 0.04 Output | 3.7029e-05 | 3.7029e-05 | 3.7029e-05 | 0.0 | 0.00 Modify | 0.0616 | 0.0616 | 0.0616 | 0.0 | 0.16 Other | | 0.005402 | | | 0.01 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: 198446 ave 198446 max 198446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198446 Ave neighs/atom = 99.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.594748981222, Press = -1.50957137428746 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10459.395 -10459.395 -10528.8 -10528.8 268.6042 268.6042 28025.369 28025.369 -278.82327 -278.82327 75000 -10453.505 -10453.505 -10524.395 -10524.395 274.35075 274.35075 28034.034 28034.034 -273.25779 -273.25779 Loop time of 37.917 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.533 hours/ns, 26.373 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 | 37.835 | 37.835 | 37.835 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 0.04 Output | 2.2622e-05 | 2.2622e-05 | 2.2622e-05 | 0.0 | 0.00 Modify | 0.061546 | 0.061546 | 0.061546 | 0.0 | 0.16 Other | | 0.00538 | | | 0.01 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: 199040 ave 199040 max 199040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199040 Ave neighs/atom = 99.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.559930232438, Press = -0.441814754023572 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10453.505 -10453.505 -10524.395 -10524.395 274.35075 274.35075 28034.034 28034.034 -273.25779 -273.25779 76000 -10456.618 -10456.618 -10526.16 -10526.16 269.13601 269.13601 28004.135 28004.135 1211.1328 1211.1328 Loop time of 37.8671 on 1 procs for 1000 steps with 2000 atoms Performance: 2.282 ns/day, 10.519 hours/ns, 26.408 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 | 37.785 | 37.785 | 37.785 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 0.04 Output | 6.0543e-05 | 6.0543e-05 | 6.0543e-05 | 0.0 | 0.00 Modify | 0.061575 | 0.061575 | 0.061575 | 0.0 | 0.16 Other | | 0.005394 | | | 0.01 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: 198362 ave 198362 max 198362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198362 Ave neighs/atom = 99.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.555877095357, Press = -1.71984910411133 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10456.618 -10456.618 -10526.16 -10526.16 269.13601 269.13601 28004.135 28004.135 1211.1328 1211.1328 77000 -10452.51 -10452.51 -10523.6 -10523.6 275.12423 275.12423 28063.916 28063.916 -1800.1943 -1800.1943 Loop time of 37.9199 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.533 hours/ns, 26.371 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 | 37.838 | 37.838 | 37.838 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 0.04 Output | 3.6158e-05 | 3.6158e-05 | 3.6158e-05 | 0.0 | 0.00 Modify | 0.061571 | 0.061571 | 0.061571 | 0.0 | 0.16 Other | | 0.00539 | | | 0.01 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: 198986 ave 198986 max 198986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198986 Ave neighs/atom = 99.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.549583271652, Press = -0.715197934699034 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10452.51 -10452.51 -10523.6 -10523.6 275.12423 275.12423 28063.916 28063.916 -1800.1943 -1800.1943 78000 -10455.096 -10455.096 -10526.172 -10526.172 275.07268 275.07268 27993.532 27993.532 1817.9603 1817.9603 Loop time of 37.8063 on 1 procs for 1000 steps with 2000 atoms Performance: 2.285 ns/day, 10.502 hours/ns, 26.451 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 | 37.724 | 37.724 | 37.724 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 0.04 Output | 2.4085e-05 | 2.4085e-05 | 2.4085e-05 | 0.0 | 0.00 Modify | 0.061529 | 0.061529 | 0.061529 | 0.0 | 0.16 Other | | 0.005373 | | | 0.01 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: 197698 ave 197698 max 197698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197698 Ave neighs/atom = 98.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.535785275202, Press = -1.12535646564424 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10455.096 -10455.096 -10526.172 -10526.172 275.07268 275.07268 27993.532 27993.532 1817.9603 1817.9603 79000 -10458.729 -10458.729 -10528.979 -10528.979 271.8745 271.8745 28038.832 28038.832 -989.79241 -989.79241 Loop time of 37.9793 on 1 procs for 1000 steps with 2000 atoms Performance: 2.275 ns/day, 10.550 hours/ns, 26.330 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 | 37.897 | 37.897 | 37.897 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 0.04 Output | 5.5224e-05 | 5.5224e-05 | 5.5224e-05 | 0.0 | 0.00 Modify | 0.061679 | 0.061679 | 0.061679 | 0.0 | 0.16 Other | | 0.005413 | | | 0.01 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: 199228 ave 199228 max 199228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199228 Ave neighs/atom = 99.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.509604234239, Press = -1.22065055251181 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10458.729 -10458.729 -10528.979 -10528.979 271.8745 271.8745 28038.832 28038.832 -989.79241 -989.79241 80000 -10453.668 -10453.668 -10526.045 -10526.045 280.10468 280.10468 28021.626 28021.626 191.23733 191.23733 Loop time of 37.9123 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.531 hours/ns, 26.377 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 | 37.83 | 37.83 | 37.83 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014944 | 0.014944 | 0.014944 | 0.0 | 0.04 Output | 3.4735e-05 | 3.4735e-05 | 3.4735e-05 | 0.0 | 0.00 Modify | 0.061557 | 0.061557 | 0.061557 | 0.0 | 0.16 Other | | 0.005403 | | | 0.01 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: 198598 ave 198598 max 198598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198598 Ave neighs/atom = 99.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479287399744, Press = -0.925425422548774 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10453.668 -10453.668 -10526.045 -10526.045 280.10468 280.10468 28021.626 28021.626 191.23733 191.23733 81000 -10455.085 -10455.085 -10526.921 -10526.921 278.01347 278.01347 28029.466 28029.466 -284.76188 -284.76188 Loop time of 37.9241 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.534 hours/ns, 26.368 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 | 37.842 | 37.842 | 37.842 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014963 | 0.014963 | 0.014963 | 0.0 | 0.04 Output | 2.3915e-05 | 2.3915e-05 | 2.3915e-05 | 0.0 | 0.00 Modify | 0.061531 | 0.061531 | 0.061531 | 0.0 | 0.16 Other | | 0.005395 | | | 0.01 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: 198790 ave 198790 max 198790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198790 Ave neighs/atom = 99.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.470646891393, Press = -1.25087049181293 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10455.085 -10455.085 -10526.921 -10526.921 278.01347 278.01347 28029.466 28029.466 -284.76188 -284.76188 82000 -10454.893 -10454.893 -10527.374 -10527.374 280.50759 280.50759 28031.091 28031.091 -341.31446 -341.31446 Loop time of 37.8546 on 1 procs for 1000 steps with 2000 atoms Performance: 2.282 ns/day, 10.515 hours/ns, 26.417 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 | 37.773 | 37.773 | 37.773 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 0.04 Output | 3.8592e-05 | 3.8592e-05 | 3.8592e-05 | 0.0 | 0.00 Modify | 0.061589 | 0.061589 | 0.061589 | 0.0 | 0.16 Other | | 0.005396 | | | 0.01 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: 198566 ave 198566 max 198566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198566 Ave neighs/atom = 99.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.497192442999, Press = -0.756116646957089 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10454.893 -10454.893 -10527.374 -10527.374 280.50759 280.50759 28031.091 28031.091 -341.31446 -341.31446 83000 -10455.573 -10455.573 -10524.409 -10524.409 266.40443 266.40443 28001.639 28001.639 1438.665 1438.665 Loop time of 37.9883 on 1 procs for 1000 steps with 2000 atoms Performance: 2.274 ns/day, 10.552 hours/ns, 26.324 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 | 37.906 | 37.906 | 37.906 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 0.04 Output | 2.3074e-05 | 2.3074e-05 | 2.3074e-05 | 0.0 | 0.00 Modify | 0.061508 | 0.061508 | 0.061508 | 0.0 | 0.16 Other | | 0.00539 | | | 0.01 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: 198544 ave 198544 max 198544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198544 Ave neighs/atom = 99.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.493198331389, Press = -1.78269056991054 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10455.573 -10455.573 -10524.409 -10524.409 266.40443 266.40443 28001.639 28001.639 1438.665 1438.665 84000 -10456.531 -10456.531 -10525.837 -10525.837 268.224 268.224 28062.922 28062.922 -2078.567 -2078.567 Loop time of 38.0123 on 1 procs for 1000 steps with 2000 atoms Performance: 2.273 ns/day, 10.559 hours/ns, 26.307 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 | 37.93 | 37.93 | 37.93 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014976 | 0.014976 | 0.014976 | 0.0 | 0.04 Output | 3.9825e-05 | 3.9825e-05 | 3.9825e-05 | 0.0 | 0.00 Modify | 0.061607 | 0.061607 | 0.061607 | 0.0 | 0.16 Other | | 0.005393 | | | 0.01 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: 198780 ave 198780 max 198780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198780 Ave neighs/atom = 99.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.510178043204, Press = -0.489449127512779 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10456.531 -10456.531 -10525.837 -10525.837 268.224 268.224 28062.922 28062.922 -2078.567 -2078.567 85000 -10458.156 -10458.156 -10525.498 -10525.498 260.61848 260.61848 27991.622 27991.622 1742.4376 1742.4376 Loop time of 37.9753 on 1 procs for 1000 steps with 2000 atoms Performance: 2.275 ns/day, 10.549 hours/ns, 26.333 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 | 37.893 | 37.893 | 37.893 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014994 | 0.014994 | 0.014994 | 0.0 | 0.04 Output | 3.5256e-05 | 3.5256e-05 | 3.5256e-05 | 0.0 | 0.00 Modify | 0.061554 | 0.061554 | 0.061554 | 0.0 | 0.16 Other | | 0.005403 | | | 0.01 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: 197964 ave 197964 max 197964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197964 Ave neighs/atom = 98.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.515057375805, Press = -1.16306504684317 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10458.156 -10458.156 -10525.498 -10525.498 260.61848 260.61848 27991.622 27991.622 1742.4376 1742.4376 86000 -10454.609 -10454.609 -10525.48 -10525.48 274.28182 274.28182 28048.666 28048.666 -1137.3508 -1137.3508 Loop time of 38.0251 on 1 procs for 1000 steps with 2000 atoms Performance: 2.272 ns/day, 10.563 hours/ns, 26.298 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 | 37.943 | 37.943 | 37.943 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015016 | 0.015016 | 0.015016 | 0.0 | 0.04 Output | 2.4005e-05 | 2.4005e-05 | 2.4005e-05 | 0.0 | 0.00 Modify | 0.061575 | 0.061575 | 0.061575 | 0.0 | 0.16 Other | | 0.005399 | | | 0.01 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: 199220 ave 199220 max 199220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199220 Ave neighs/atom = 99.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.503635803271, Press = -1.06369283818546 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10454.609 -10454.609 -10525.48 -10525.48 274.28182 274.28182 28048.666 28048.666 -1137.3508 -1137.3508 87000 -10456.578 -10456.578 -10526.538 -10526.538 270.75365 270.75365 28007.743 28007.743 967.5524 967.5524 Loop time of 37.8976 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.527 hours/ns, 26.387 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 | 37.815 | 37.815 | 37.815 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 0.04 Output | 5.7388e-05 | 5.7388e-05 | 5.7388e-05 | 0.0 | 0.00 Modify | 0.061602 | 0.061602 | 0.061602 | 0.0 | 0.16 Other | | 0.005399 | | | 0.01 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: 198282 ave 198282 max 198282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198282 Ave neighs/atom = 99.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46544429457, Press = -0.739690734557003 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10456.578 -10456.578 -10526.538 -10526.538 270.75365 270.75365 28007.743 28007.743 967.5524 967.5524 88000 -10454.045 -10454.045 -10524.76 -10524.76 273.67335 273.67335 28055.269 28055.269 -1363.0798 -1363.0798 Loop time of 37.967 on 1 procs for 1000 steps with 2000 atoms Performance: 2.276 ns/day, 10.546 hours/ns, 26.339 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 | 37.885 | 37.885 | 37.885 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015049 | 0.015049 | 0.015049 | 0.0 | 0.04 Output | 3.5947e-05 | 3.5947e-05 | 3.5947e-05 | 0.0 | 0.00 Modify | 0.0616 | 0.0616 | 0.0616 | 0.0 | 0.16 Other | | 0.005401 | | | 0.01 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: 199060 ave 199060 max 199060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199060 Ave neighs/atom = 99.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.462594464754, Press = -1.7255633052461 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10454.045 -10454.045 -10524.76 -10524.76 273.67335 273.67335 28055.269 28055.269 -1363.0798 -1363.0798 89000 -10457.95 -10457.95 -10527.713 -10527.713 269.98827 269.98827 28017.512 28017.512 287.33187 287.33187 Loop time of 37.8679 on 1 procs for 1000 steps with 2000 atoms Performance: 2.282 ns/day, 10.519 hours/ns, 26.408 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 | 37.786 | 37.786 | 37.786 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 0.04 Output | 2.4256e-05 | 2.4256e-05 | 2.4256e-05 | 0.0 | 0.00 Modify | 0.061518 | 0.061518 | 0.061518 | 0.0 | 0.16 Other | | 0.005394 | | | 0.01 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: 197922 ave 197922 max 197922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197922 Ave neighs/atom = 98.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433121160065, Press = 0.219815696516822 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10457.95 -10457.95 -10527.713 -10527.713 269.98827 269.98827 28017.512 28017.512 287.33187 287.33187 90000 -10454.472 -10454.472 -10525.184 -10525.184 273.66153 273.66153 28017.78 28017.78 590.37745 590.37745 Loop time of 37.9266 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.535 hours/ns, 26.367 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 | 37.845 | 37.845 | 37.845 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014962 | 0.014962 | 0.014962 | 0.0 | 0.04 Output | 3.8773e-05 | 3.8773e-05 | 3.8773e-05 | 0.0 | 0.00 Modify | 0.061586 | 0.061586 | 0.061586 | 0.0 | 0.16 Other | | 0.005408 | | | 0.01 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: 198872 ave 198872 max 198872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198872 Ave neighs/atom = 99.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412702511019, Press = -1.43533527684035 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10454.472 -10454.472 -10525.184 -10525.184 273.66153 273.66153 28017.78 28017.78 590.37745 590.37745 91000 -10458.396 -10458.396 -10527.529 -10527.529 267.5518 267.5518 28035.916 28035.916 -585.05975 -585.05975 Loop time of 37.8053 on 1 procs for 1000 steps with 2000 atoms Performance: 2.285 ns/day, 10.501 hours/ns, 26.451 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 | 37.723 | 37.723 | 37.723 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014986 | 0.014986 | 0.014986 | 0.0 | 0.04 Output | 3.1359e-05 | 3.1359e-05 | 3.1359e-05 | 0.0 | 0.00 Modify | 0.061567 | 0.061567 | 0.061567 | 0.0 | 0.16 Other | | 0.005406 | | | 0.01 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: 198552 ave 198552 max 198552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198552 Ave neighs/atom = 99.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389773995804, Press = -0.598972094885075 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10458.396 -10458.396 -10527.529 -10527.529 267.5518 267.5518 28035.916 28035.916 -585.05975 -585.05975 92000 -10456.078 -10456.078 -10527.006 -10527.006 274.49933 274.49933 28011.533 28011.533 865.8213 865.8213 Loop time of 37.9111 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.531 hours/ns, 26.377 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 | 37.829 | 37.829 | 37.829 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 0.04 Output | 2.171e-05 | 2.171e-05 | 2.171e-05 | 0.0 | 0.00 Modify | 0.061445 | 0.061445 | 0.061445 | 0.0 | 0.16 Other | | 0.005386 | | | 0.01 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: 198536 ave 198536 max 198536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198536 Ave neighs/atom = 99.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358822293245, Press = -0.984597285354258 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10456.078 -10456.078 -10527.006 -10527.006 274.49933 274.49933 28011.533 28011.533 865.8213 865.8213 93000 -10456.275 -10456.275 -10525.428 -10525.428 267.62836 267.62836 28057.081 28057.081 -1694.0813 -1694.0813 Loop time of 37.9224 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.534 hours/ns, 26.370 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 | 37.84 | 37.84 | 37.84 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015013 | 0.015013 | 0.015013 | 0.0 | 0.04 Output | 3.2681e-05 | 3.2681e-05 | 3.2681e-05 | 0.0 | 0.00 Modify | 0.061533 | 0.061533 | 0.061533 | 0.0 | 0.16 Other | | 0.005386 | | | 0.01 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: 199170 ave 199170 max 199170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199170 Ave neighs/atom = 99.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.353924220307, Press = -0.970594426361155 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10456.275 -10456.275 -10525.428 -10525.428 267.62836 267.62836 28057.081 28057.081 -1694.0813 -1694.0813 94000 -10454.328 -10454.328 -10524.464 -10524.464 271.43038 271.43038 27959.403 27959.403 3711.6299 3711.6299 Loop time of 37.8662 on 1 procs for 1000 steps with 2000 atoms Performance: 2.282 ns/day, 10.518 hours/ns, 26.409 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 | 37.784 | 37.784 | 37.784 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014975 | 0.014975 | 0.014975 | 0.0 | 0.04 Output | 2.153e-05 | 2.153e-05 | 2.153e-05 | 0.0 | 0.00 Modify | 0.061449 | 0.061449 | 0.061449 | 0.0 | 0.16 Other | | 0.005387 | | | 0.01 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: 197952 ave 197952 max 197952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197952 Ave neighs/atom = 98.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.344349108587, Press = -0.41300375057151 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10454.328 -10454.328 -10524.464 -10524.464 271.43038 271.43038 27959.403 27959.403 3711.6299 3711.6299 95000 -10454.43 -10454.43 -10525.128 -10525.128 273.60853 273.60853 28062.856 28062.856 -1911.8924 -1911.8924 Loop time of 38.0632 on 1 procs for 1000 steps with 2000 atoms Performance: 2.270 ns/day, 10.573 hours/ns, 26.272 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 | 37.981 | 37.981 | 37.981 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014936 | 0.014936 | 0.014936 | 0.0 | 0.04 Output | 5.2248e-05 | 5.2248e-05 | 5.2248e-05 | 0.0 | 0.00 Modify | 0.061548 | 0.061548 | 0.061548 | 0.0 | 0.16 Other | | 0.005411 | | | 0.01 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: 199542 ave 199542 max 199542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199542 Ave neighs/atom = 99.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.331060376516, Press = -1.36346787661685 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10454.43 -10454.43 -10525.128 -10525.128 273.60853 273.60853 28062.856 28062.856 -1911.8924 -1911.8924 96000 -10457.583 -10457.583 -10526.655 -10526.655 267.31307 267.31307 28014.259 28014.259 569.14089 569.14089 Loop time of 37.877 on 1 procs for 1000 steps with 2000 atoms Performance: 2.281 ns/day, 10.521 hours/ns, 26.401 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 | 37.795 | 37.795 | 37.795 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015178 | 0.015178 | 0.015178 | 0.0 | 0.04 Output | 3.3062e-05 | 3.3062e-05 | 3.3062e-05 | 0.0 | 0.00 Modify | 0.061465 | 0.061465 | 0.061465 | 0.0 | 0.16 Other | | 0.005395 | | | 0.01 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: 197952 ave 197952 max 197952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197952 Ave neighs/atom = 98.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.308660029372, Press = -0.451994893308529 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10457.583 -10457.583 -10526.655 -10526.655 267.31307 267.31307 28014.259 28014.259 569.14089 569.14089 97000 -10454.931 -10454.931 -10525.495 -10525.495 273.09262 273.09262 28026.977 28026.977 4.6370098 4.6370098 Loop time of 37.8855 on 1 procs for 1000 steps with 2000 atoms Performance: 2.281 ns/day, 10.524 hours/ns, 26.395 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 | 37.804 | 37.804 | 37.804 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 0.04 Output | 2.1821e-05 | 2.1821e-05 | 2.1821e-05 | 0.0 | 0.00 Modify | 0.061412 | 0.061412 | 0.061412 | 0.0 | 0.16 Other | | 0.005373 | | | 0.01 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: 198766 ave 198766 max 198766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198766 Ave neighs/atom = 99.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.317379022487, Press = -1.16837342908929 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10454.931 -10454.931 -10525.495 -10525.495 273.09262 273.09262 28026.977 28026.977 4.6370098 4.6370098 98000 -10452.493 -10452.493 -10524.1 -10524.1 277.12726 277.12726 28047.98 28047.98 -828.63829 -828.63829 Loop time of 37.9241 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.534 hours/ns, 26.368 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 | 37.842 | 37.842 | 37.842 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 0.04 Output | 3.3683e-05 | 3.3683e-05 | 3.3683e-05 | 0.0 | 0.00 Modify | 0.061478 | 0.061478 | 0.061478 | 0.0 | 0.16 Other | | 0.00538 | | | 0.01 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: 198560 ave 198560 max 198560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198560 Ave neighs/atom = 99.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.313374356598, Press = -0.430524228053465 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10452.493 -10452.493 -10524.1 -10524.1 277.12726 277.12726 28047.98 28047.98 -828.63829 -828.63829 99000 -10456.153 -10456.153 -10525.42 -10525.42 268.06977 268.06977 27959.636 27959.636 3706.461 3706.461 Loop time of 37.8766 on 1 procs for 1000 steps with 2000 atoms Performance: 2.281 ns/day, 10.521 hours/ns, 26.402 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 | 37.795 | 37.795 | 37.795 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014973 | 0.014973 | 0.014973 | 0.0 | 0.04 Output | 3.0888e-05 | 3.0888e-05 | 3.0888e-05 | 0.0 | 0.00 Modify | 0.061498 | 0.061498 | 0.061498 | 0.0 | 0.16 Other | | 0.005376 | | | 0.01 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: 198244 ave 198244 max 198244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198244 Ave neighs/atom = 99.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.329792700618, Press = -1.31109100813666 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10456.153 -10456.153 -10525.42 -10525.42 268.06977 268.06977 27959.636 27959.636 3706.461 3706.461 100000 -10453.468 -10453.468 -10524.672 -10524.672 275.56671 275.56671 28080.233 28080.233 -2727.4264 -2727.4264 Loop time of 37.9569 on 1 procs for 1000 steps with 2000 atoms Performance: 2.276 ns/day, 10.544 hours/ns, 26.346 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 | 37.875 | 37.875 | 37.875 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015007 | 0.015007 | 0.015007 | 0.0 | 0.04 Output | 2.173e-05 | 2.173e-05 | 2.173e-05 | 0.0 | 0.00 Modify | 0.061531 | 0.061531 | 0.061531 | 0.0 | 0.16 Other | | 0.005384 | | | 0.01 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: 199586 ave 199586 max 199586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199586 Ave neighs/atom = 99.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.340811878747, Press = -0.687854203681655 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10453.468 -10453.468 -10524.672 -10524.672 275.56671 275.56671 28080.233 28080.233 -2727.4264 -2727.4264 101000 -10456.183 -10456.183 -10525.601 -10525.601 268.65462 268.65462 27993.051 27993.051 1911.2376 1911.2376 Loop time of 37.7742 on 1 procs for 1000 steps with 2000 atoms Performance: 2.287 ns/day, 10.493 hours/ns, 26.473 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 | 37.692 | 37.692 | 37.692 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014939 | 0.014939 | 0.014939 | 0.0 | 0.04 Output | 3.2521e-05 | 3.2521e-05 | 3.2521e-05 | 0.0 | 0.00 Modify | 0.061504 | 0.061504 | 0.061504 | 0.0 | 0.16 Other | | 0.005408 | | | 0.01 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: 197620 ave 197620 max 197620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197620 Ave neighs/atom = 98.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.323973203475, Press = -0.611061008308263 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10456.183 -10456.183 -10525.601 -10525.601 268.65462 268.65462 27993.051 27993.051 1911.2376 1911.2376 102000 -10454.51 -10454.51 -10525.105 -10525.105 273.20885 273.20885 28046.675 28046.675 -966.7299 -966.7299 Loop time of 37.9306 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.536 hours/ns, 26.364 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 | 37.849 | 37.849 | 37.849 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 0.04 Output | 4.1577e-05 | 4.1577e-05 | 4.1577e-05 | 0.0 | 0.00 Modify | 0.061586 | 0.061586 | 0.061586 | 0.0 | 0.16 Other | | 0.005431 | | | 0.01 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: 199198 ave 199198 max 199198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199198 Ave neighs/atom = 99.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.313897996554, Press = -1.01797157075556 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10454.51 -10454.51 -10525.105 -10525.105 273.20885 273.20885 28046.675 28046.675 -966.7299 -966.7299 103000 -10456.179 -10456.179 -10526.18 -10526.18 270.91284 270.91284 28008.39 28008.39 912.75155 912.75155 Loop time of 37.9326 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.537 hours/ns, 26.363 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 | 37.851 | 37.851 | 37.851 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 0.04 Output | 3.4755e-05 | 3.4755e-05 | 3.4755e-05 | 0.0 | 0.00 Modify | 0.061485 | 0.061485 | 0.061485 | 0.0 | 0.16 Other | | 0.005389 | | | 0.01 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: 198218 ave 198218 max 198218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198218 Ave neighs/atom = 99.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.295103838895, Press = -0.284795492213038 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10456.179 -10456.179 -10526.18 -10526.18 270.91284 270.91284 28008.39 28008.39 912.75155 912.75155 104000 -10457.054 -10457.054 -10527.129 -10527.129 271.19714 271.19714 28033.821 28033.821 -617.53424 -617.53424 Loop time of 37.9072 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.530 hours/ns, 26.380 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 | 37.825 | 37.825 | 37.825 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014994 | 0.014994 | 0.014994 | 0.0 | 0.04 Output | 3.2822e-05 | 3.2822e-05 | 3.2822e-05 | 0.0 | 0.00 Modify | 0.06152 | 0.06152 | 0.06152 | 0.0 | 0.16 Other | | 0.005405 | | | 0.01 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: 198960 ave 198960 max 198960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198960 Ave neighs/atom = 99.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.290630738429, Press = -1.59408576612608 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10457.054 -10457.054 -10527.129 -10527.129 271.19714 271.19714 28033.821 28033.821 -617.53424 -617.53424 105000 -10456.389 -10456.389 -10526.77 -10526.77 272.38093 272.38093 28040.667 28040.667 -916.76683 -916.76683 Loop time of 37.9012 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.528 hours/ns, 26.384 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 | 37.819 | 37.819 | 37.819 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014933 | 0.014933 | 0.014933 | 0.0 | 0.04 Output | 2.17e-05 | 2.17e-05 | 2.17e-05 | 0.0 | 0.00 Modify | 0.061512 | 0.061512 | 0.061512 | 0.0 | 0.16 Other | | 0.005397 | | | 0.01 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: 198592 ave 198592 max 198592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198592 Ave neighs/atom = 99.296 Neighbor list builds = 0 Dangerous builds = 0 28027.079300296 LAMMPS calculation completed