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 = 3.1638795 3.1638795 3.1638795 Created orthogonal box = (0 0 0) to (31.638795 31.638795 31.638795) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.638795 31.638795 31.638795) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 31670.8556605788 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_227263111062_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17244.253 -17244.253 -17320 -17320 293.15 293.15 31670.856 31670.856 2554.595 2554.595 1000 -17166.54 -17166.54 -17243.678 -17243.678 298.529 298.529 31814.949 31814.949 -2785.929 -2785.929 Loop time of 13.263 on 1 procs for 1000 steps with 2000 atoms Performance: 6.514 ns/day, 3.684 hours/ns, 75.398 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.186 | 13.186 | 13.186 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011461 | 0.011461 | 0.011461 | 0.0 | 0.09 Output | 0.00020127 | 0.00020127 | 0.00020127 | 0.0 | 0.00 Modify | 0.060487 | 0.060487 | 0.060487 | 0.0 | 0.46 Other | | 0.00502 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17166.54 -17166.54 -17243.678 -17243.678 298.529 298.529 31814.949 31814.949 -2785.929 -2785.929 2000 -17165.972 -17165.972 -17241.129 -17241.129 290.86379 290.86379 31744.108 31744.108 4287.1525 4287.1525 Loop time of 18.058 on 1 procs for 1000 steps with 2000 atoms Performance: 4.785 ns/day, 5.016 hours/ns, 55.377 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 | 17.983 | 17.983 | 17.983 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011087 | 0.011087 | 0.011087 | 0.0 | 0.06 Output | 8.003e-05 | 8.003e-05 | 8.003e-05 | 0.0 | 0.00 Modify | 0.059389 | 0.059389 | 0.059389 | 0.0 | 0.33 Other | | 0.004753 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17165.972 -17165.972 -17241.129 -17241.129 290.86379 290.86379 31744.108 31744.108 4287.1525 4287.1525 3000 -17168.348 -17168.348 -17249.201 -17249.201 312.90834 312.90834 31802.655 31802.655 -2439.2374 -2439.2374 Loop time of 18.1267 on 1 procs for 1000 steps with 2000 atoms Performance: 4.766 ns/day, 5.035 hours/ns, 55.167 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 | 18.051 | 18.051 | 18.051 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011062 | 0.011062 | 0.011062 | 0.0 | 0.06 Output | 3.9474e-05 | 3.9474e-05 | 3.9474e-05 | 0.0 | 0.00 Modify | 0.059428 | 0.059428 | 0.059428 | 0.0 | 0.33 Other | | 0.004769 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17168.348 -17168.348 -17249.201 -17249.201 312.90834 312.90834 31802.655 31802.655 -2439.2374 -2439.2374 4000 -17166.62 -17166.62 -17237.328 -17237.328 273.64654 273.64654 31779.806 31779.806 1095.0739 1095.0739 Loop time of 18.0187 on 1 procs for 1000 steps with 2000 atoms Performance: 4.795 ns/day, 5.005 hours/ns, 55.498 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 | 17.943 | 17.943 | 17.943 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011086 | 0.011086 | 0.011086 | 0.0 | 0.06 Output | 4.7098e-05 | 4.7098e-05 | 4.7098e-05 | 0.0 | 0.00 Modify | 0.05946 | 0.05946 | 0.05946 | 0.0 | 0.33 Other | | 0.004753 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17166.62 -17166.62 -17237.328 -17237.328 273.64654 273.64654 31779.806 31779.806 1095.0739 1095.0739 5000 -17167.206 -17167.206 -17246.767 -17246.767 307.90832 307.90832 31783.267 31783.267 -0.10890674 -0.10890674 Loop time of 18.1677 on 1 procs for 1000 steps with 2000 atoms Performance: 4.756 ns/day, 5.047 hours/ns, 55.043 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 | 18.092 | 18.092 | 18.092 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011032 | 0.011032 | 0.011032 | 0.0 | 0.06 Output | 2.18e-05 | 2.18e-05 | 2.18e-05 | 0.0 | 0.00 Modify | 0.059611 | 0.059611 | 0.059611 | 0.0 | 0.33 Other | | 0.004702 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.572533133654, Press = -85.8851570749181 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17167.206 -17167.206 -17246.767 -17246.767 307.90832 307.90832 31783.267 31783.267 -0.10890674 -0.10890674 6000 -17166.25 -17166.25 -17244.407 -17244.407 302.47451 302.47451 31823.928 31823.928 -3947.639 -3947.639 Loop time of 18.1392 on 1 procs for 1000 steps with 2000 atoms Performance: 4.763 ns/day, 5.039 hours/ns, 55.129 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 | 18.062 | 18.062 | 18.062 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011172 | 0.011172 | 0.011172 | 0.0 | 0.06 Output | 3.3313e-05 | 3.3313e-05 | 3.3313e-05 | 0.0 | 0.00 Modify | 0.061732 | 0.061732 | 0.061732 | 0.0 | 0.34 Other | | 0.004751 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839300936106, Press = 28.8683883530781 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17166.25 -17166.25 -17244.407 -17244.407 302.47451 302.47451 31823.928 31823.928 -3947.639 -3947.639 7000 -17168.807 -17168.807 -17239.839 -17239.839 274.90207 274.90207 31759.232 31759.232 2747.1043 2747.1043 Loop time of 18.0678 on 1 procs for 1000 steps with 2000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.347 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 | 17.99 | 17.99 | 17.99 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011171 | 0.011171 | 0.011171 | 0.0 | 0.06 Output | 4.7399e-05 | 4.7399e-05 | 4.7399e-05 | 0.0 | 0.00 Modify | 0.062094 | 0.062094 | 0.062094 | 0.0 | 0.34 Other | | 0.004939 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.218188656066, Press = 41.5565681517188 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17168.807 -17168.807 -17239.839 -17239.839 274.90207 274.90207 31759.232 31759.232 2747.1043 2747.1043 8000 -17166.3 -17166.3 -17247.53 -17247.53 314.36698 314.36698 31773.117 31773.117 848.17062 848.17062 Loop time of 18.0885 on 1 procs for 1000 steps with 2000 atoms Performance: 4.777 ns/day, 5.025 hours/ns, 55.284 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 | 18.011 | 18.011 | 18.011 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011038 | 0.011038 | 0.011038 | 0.0 | 0.06 Output | 2.8443e-05 | 2.8443e-05 | 2.8443e-05 | 0.0 | 0.00 Modify | 0.061678 | 0.061678 | 0.061678 | 0.0 | 0.34 Other | | 0.004819 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.871048119099, Press = -14.9210759743093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17166.3 -17166.3 -17247.53 -17247.53 314.36698 314.36698 31773.117 31773.117 848.17062 848.17062 9000 -17167.458 -17167.458 -17244.868 -17244.868 299.58288 299.58288 31817.689 31817.689 -3202.801 -3202.801 Loop time of 18.0575 on 1 procs for 1000 steps with 2000 atoms Performance: 4.785 ns/day, 5.016 hours/ns, 55.379 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 | 17.98 | 17.98 | 17.98 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 0.06 Output | 3.1118e-05 | 3.1118e-05 | 3.1118e-05 | 0.0 | 0.00 Modify | 0.061654 | 0.061654 | 0.061654 | 0.0 | 0.34 Other | | 0.00481 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.122347621296, Press = -1.30690702759735 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17167.458 -17167.458 -17244.868 -17244.868 299.58288 299.58288 31817.689 31817.689 -3202.801 -3202.801 10000 -17163.956 -17163.956 -17244.761 -17244.761 312.72314 312.72314 31778.045 31778.045 847.11185 847.11185 Loop time of 18.0844 on 1 procs for 1000 steps with 2000 atoms Performance: 4.778 ns/day, 5.023 hours/ns, 55.296 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 | 18.007 | 18.007 | 18.007 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011041 | 0.011041 | 0.011041 | 0.0 | 0.06 Output | 2.8884e-05 | 2.8884e-05 | 2.8884e-05 | 0.0 | 0.00 Modify | 0.061644 | 0.061644 | 0.061644 | 0.0 | 0.34 Other | | 0.004804 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.206570598489, Press = 26.9558124482874 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17163.956 -17163.956 -17244.761 -17244.761 312.72314 312.72314 31778.045 31778.045 847.11185 847.11185 11000 -17166.395 -17166.395 -17241.49 -17241.49 290.6275 290.6275 31788.495 31788.495 -102.21531 -102.21531 Loop time of 18.0658 on 1 procs for 1000 steps with 2000 atoms Performance: 4.783 ns/day, 5.018 hours/ns, 55.353 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 | 17.988 | 17.988 | 17.988 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.06 Output | 2.9435e-05 | 2.9435e-05 | 2.9435e-05 | 0.0 | 0.00 Modify | 0.061622 | 0.061622 | 0.061622 | 0.0 | 0.34 Other | | 0.004767 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.34768823207, Press = -2.55377448855599 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17166.395 -17166.395 -17241.49 -17241.49 290.6275 290.6275 31788.495 31788.495 -102.21531 -102.21531 12000 -17167.136 -17167.136 -17242.816 -17242.816 292.89165 292.89165 31774.117 31774.117 1037.3511 1037.3511 Loop time of 18.1269 on 1 procs for 1000 steps with 2000 atoms Performance: 4.766 ns/day, 5.035 hours/ns, 55.166 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 | 18.049 | 18.049 | 18.049 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011013 | 0.011013 | 0.011013 | 0.0 | 0.06 Output | 2.8153e-05 | 2.8153e-05 | 2.8153e-05 | 0.0 | 0.00 Modify | 0.061678 | 0.061678 | 0.061678 | 0.0 | 0.34 Other | | 0.004777 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.512070836388, Press = 7.20860162579765 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17167.136 -17167.136 -17242.816 -17242.816 292.89165 292.89165 31774.117 31774.117 1037.3511 1037.3511 13000 -17166.281 -17166.281 -17244.36 -17244.36 302.17332 302.17332 31797.546 31797.546 -1275.141 -1275.141 Loop time of 18.1255 on 1 procs for 1000 steps with 2000 atoms Performance: 4.767 ns/day, 5.035 hours/ns, 55.171 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 | 18.048 | 18.048 | 18.048 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011111 | 0.011111 | 0.011111 | 0.0 | 0.06 Output | 2.2032e-05 | 2.2032e-05 | 2.2032e-05 | 0.0 | 0.00 Modify | 0.061652 | 0.061652 | 0.061652 | 0.0 | 0.34 Other | | 0.004785 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.698441383186, Press = 10.2649124916591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17166.281 -17166.281 -17244.36 -17244.36 302.17332 302.17332 31797.546 31797.546 -1275.141 -1275.141 14000 -17166.484 -17166.484 -17243.105 -17243.105 296.52933 296.52933 31788.485 31788.485 -420.63832 -420.63832 Loop time of 18.1102 on 1 procs for 1000 steps with 2000 atoms Performance: 4.771 ns/day, 5.031 hours/ns, 55.218 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.033 | 18.033 | 18.033 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011086 | 0.011086 | 0.011086 | 0.0 | 0.06 Output | 2.8683e-05 | 2.8683e-05 | 2.8683e-05 | 0.0 | 0.00 Modify | 0.061589 | 0.061589 | 0.061589 | 0.0 | 0.34 Other | | 0.004778 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.785025727052, Press = -2.17202345711926 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17166.484 -17166.484 -17243.105 -17243.105 296.52933 296.52933 31788.485 31788.485 -420.63832 -420.63832 15000 -17166.474 -17166.474 -17243.759 -17243.759 299.1009 299.1009 31817.579 31817.579 -3152.3865 -3152.3865 Loop time of 18.0548 on 1 procs for 1000 steps with 2000 atoms Performance: 4.785 ns/day, 5.015 hours/ns, 55.387 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 | 17.977 | 17.977 | 17.977 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011027 | 0.011027 | 0.011027 | 0.0 | 0.06 Output | 2.1791e-05 | 2.1791e-05 | 2.1791e-05 | 0.0 | 0.00 Modify | 0.061603 | 0.061603 | 0.061603 | 0.0 | 0.34 Other | | 0.004769 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810374909919, Press = 11.8999741488559 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17166.474 -17166.474 -17243.759 -17243.759 299.1009 299.1009 31817.579 31817.579 -3152.3865 -3152.3865 16000 -17167.174 -17167.174 -17245.113 -17245.113 301.62888 301.62888 31751.826 31751.826 3179.2179 3179.2179 Loop time of 18.0898 on 1 procs for 1000 steps with 2000 atoms Performance: 4.776 ns/day, 5.025 hours/ns, 55.280 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 | 18.012 | 18.012 | 18.012 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01106 | 0.01106 | 0.01106 | 0.0 | 0.06 Output | 2.9355e-05 | 2.9355e-05 | 2.9355e-05 | 0.0 | 0.00 Modify | 0.061605 | 0.061605 | 0.061605 | 0.0 | 0.34 Other | | 0.004728 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925534382323, Press = 7.54414816863015 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17167.174 -17167.174 -17245.113 -17245.113 301.62888 301.62888 31751.826 31751.826 3179.2179 3179.2179 17000 -17162.48 -17162.48 -17243.417 -17243.417 313.23497 313.23497 31772.924 31772.924 1329.804 1329.804 Loop time of 18.1229 on 1 procs for 1000 steps with 2000 atoms Performance: 4.767 ns/day, 5.034 hours/ns, 55.179 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 | 18.046 | 18.046 | 18.046 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01104 | 0.01104 | 0.01104 | 0.0 | 0.06 Output | 2.1831e-05 | 2.1831e-05 | 2.1831e-05 | 0.0 | 0.00 Modify | 0.061572 | 0.061572 | 0.061572 | 0.0 | 0.34 Other | | 0.004728 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860907766915, Press = 1.82106006141443 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17162.48 -17162.48 -17243.417 -17243.417 313.23497 313.23497 31772.924 31772.924 1329.804 1329.804 18000 -17167.872 -17167.872 -17245.717 -17245.717 301.2695 301.2695 31809.524 31809.524 -2566.4344 -2566.4344 Loop time of 18.0954 on 1 procs for 1000 steps with 2000 atoms Performance: 4.775 ns/day, 5.027 hours/ns, 55.263 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.018 | 18.018 | 18.018 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011072 | 0.011072 | 0.011072 | 0.0 | 0.06 Output | 2.164e-05 | 2.164e-05 | 2.164e-05 | 0.0 | 0.00 Modify | 0.061636 | 0.061636 | 0.061636 | 0.0 | 0.34 Other | | 0.004714 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.066103209969, Press = 4.55182778967196 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17167.872 -17167.872 -17245.717 -17245.717 301.2695 301.2695 31809.524 31809.524 -2566.4344 -2566.4344 19000 -17167.693 -17167.693 -17242.12 -17242.12 288.0387 288.0387 31771.723 31771.723 1308.6505 1308.6505 Loop time of 18.0737 on 1 procs for 1000 steps with 2000 atoms Performance: 4.780 ns/day, 5.020 hours/ns, 55.329 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 | 17.996 | 17.996 | 17.996 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010985 | 0.010985 | 0.010985 | 0.0 | 0.06 Output | 3.1369e-05 | 3.1369e-05 | 3.1369e-05 | 0.0 | 0.00 Modify | 0.061613 | 0.061613 | 0.061613 | 0.0 | 0.34 Other | | 0.004741 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.109846349491, Press = 7.03362350782313 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17167.693 -17167.693 -17242.12 -17242.12 288.0387 288.0387 31771.723 31771.723 1308.6505 1308.6505 20000 -17166.841 -17166.841 -17244.13 -17244.13 299.11598 299.11598 31782.726 31782.726 193.58375 193.58375 Loop time of 18.0464 on 1 procs for 1000 steps with 2000 atoms Performance: 4.788 ns/day, 5.013 hours/ns, 55.413 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 | 17.969 | 17.969 | 17.969 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01103 | 0.01103 | 0.01103 | 0.0 | 0.06 Output | 2.137e-05 | 2.137e-05 | 2.137e-05 | 0.0 | 0.00 Modify | 0.061641 | 0.061641 | 0.061641 | 0.0 | 0.34 Other | | 0.004701 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.092447598096, Press = -1.72046666882182 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17166.841 -17166.841 -17244.13 -17244.13 299.11598 299.11598 31782.726 31782.726 193.58375 193.58375 21000 -17167.764 -17167.764 -17243.063 -17243.063 291.41364 291.41364 31777.763 31777.763 745.55619 745.55619 Loop time of 18.1316 on 1 procs for 1000 steps with 2000 atoms Performance: 4.765 ns/day, 5.037 hours/ns, 55.152 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 | 18.054 | 18.054 | 18.054 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011022 | 0.011022 | 0.011022 | 0.0 | 0.06 Output | 2.138e-05 | 2.138e-05 | 2.138e-05 | 0.0 | 0.00 Modify | 0.061593 | 0.061593 | 0.061593 | 0.0 | 0.34 Other | | 0.004718 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.255152759711, Press = 6.14905345529125 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17167.764 -17167.764 -17243.063 -17243.063 291.41364 291.41364 31777.763 31777.763 745.55619 745.55619 22000 -17165.511 -17165.511 -17239.675 -17239.675 287.02366 287.02366 31779.481 31779.481 979.35148 979.35148 Loop time of 18.1054 on 1 procs for 1000 steps with 2000 atoms Performance: 4.772 ns/day, 5.029 hours/ns, 55.232 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.028 | 18.028 | 18.028 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010986 | 0.010986 | 0.010986 | 0.0 | 0.06 Output | 2.9736e-05 | 2.9736e-05 | 2.9736e-05 | 0.0 | 0.00 Modify | 0.061643 | 0.061643 | 0.061643 | 0.0 | 0.34 Other | | 0.004788 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.270720267831, Press = 2.30614122047788 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17165.511 -17165.511 -17239.675 -17239.675 287.02366 287.02366 31779.481 31779.481 979.35148 979.35148 23000 -17166.341 -17166.341 -17243.55 -17243.55 298.80522 298.80522 31798.663 31798.663 -1308.1962 -1308.1962 Loop time of 18.0965 on 1 procs for 1000 steps with 2000 atoms Performance: 4.774 ns/day, 5.027 hours/ns, 55.259 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 | 18.019 | 18.019 | 18.019 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011026 | 0.011026 | 0.011026 | 0.0 | 0.06 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.061606 | 0.061606 | 0.061606 | 0.0 | 0.34 Other | | 0.004779 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.300671214183, Press = 3.23650155297344 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17166.341 -17166.341 -17243.55 -17243.55 298.80522 298.80522 31798.663 31798.663 -1308.1962 -1308.1962 24000 -17168.461 -17168.461 -17243.244 -17243.244 289.42052 289.42052 31765.957 31765.957 1775.2877 1775.2877 Loop time of 18.0976 on 1 procs for 1000 steps with 2000 atoms Performance: 4.774 ns/day, 5.027 hours/ns, 55.256 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 | 18.02 | 18.02 | 18.02 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010999 | 0.010999 | 0.010999 | 0.0 | 0.06 Output | 2.123e-05 | 2.123e-05 | 2.123e-05 | 0.0 | 0.00 Modify | 0.061638 | 0.061638 | 0.061638 | 0.0 | 0.34 Other | | 0.004757 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.397251752508, Press = 3.0873252938798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17168.461 -17168.461 -17243.244 -17243.244 289.42052 289.42052 31765.957 31765.957 1775.2877 1775.2877 25000 -17167.669 -17167.669 -17242.068 -17242.068 287.93285 287.93285 31823.887 31823.887 -3698.1163 -3698.1163 Loop time of 18.0609 on 1 procs for 1000 steps with 2000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.368 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 | 17.983 | 17.983 | 17.983 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011005 | 0.011005 | 0.011005 | 0.0 | 0.06 Output | 2.1139e-05 | 2.1139e-05 | 2.1139e-05 | 0.0 | 0.00 Modify | 0.061661 | 0.061661 | 0.061661 | 0.0 | 0.34 Other | | 0.004766 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.323396020284, Press = 3.26203421097894 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17167.669 -17167.669 -17242.068 -17242.068 287.93285 287.93285 31823.887 31823.887 -3698.1163 -3698.1163 26000 -17164.159 -17164.159 -17249.49 -17249.49 330.23895 330.23895 31745.141 31745.141 3556.3564 3556.3564 Loop time of 18.0855 on 1 procs for 1000 steps with 2000 atoms Performance: 4.777 ns/day, 5.024 hours/ns, 55.293 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 | 18.008 | 18.008 | 18.008 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011137 | 0.011137 | 0.011137 | 0.0 | 0.06 Output | 3.0998e-05 | 3.0998e-05 | 3.0998e-05 | 0.0 | 0.00 Modify | 0.06158 | 0.06158 | 0.06158 | 0.0 | 0.34 Other | | 0.004785 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382052092889, Press = 1.42507155125897 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17164.159 -17164.159 -17249.49 -17249.49 330.23895 330.23895 31745.141 31745.141 3556.3564 3556.3564 27000 -17169.174 -17169.174 -17243.436 -17243.436 287.4027 287.4027 31815.06 31815.06 -2947.8706 -2947.8706 Loop time of 18.127 on 1 procs for 1000 steps with 2000 atoms Performance: 4.766 ns/day, 5.035 hours/ns, 55.166 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 | 18.049 | 18.049 | 18.049 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011065 | 0.011065 | 0.011065 | 0.0 | 0.06 Output | 2.17e-05 | 2.17e-05 | 2.17e-05 | 0.0 | 0.00 Modify | 0.061624 | 0.061624 | 0.061624 | 0.0 | 0.34 Other | | 0.004796 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.363747228383, Press = 2.1722023046736 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17169.174 -17169.174 -17243.436 -17243.436 287.4027 287.4027 31815.06 31815.06 -2947.8706 -2947.8706 28000 -17165.872 -17165.872 -17242.435 -17242.435 296.30601 296.30601 31769.951 31769.951 1561.2072 1561.2072 Loop time of 18.1502 on 1 procs for 1000 steps with 2000 atoms Performance: 4.760 ns/day, 5.042 hours/ns, 55.096 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.073 | 18.073 | 18.073 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010962 | 0.010962 | 0.010962 | 0.0 | 0.06 Output | 2.1621e-05 | 2.1621e-05 | 2.1621e-05 | 0.0 | 0.00 Modify | 0.06159 | 0.06159 | 0.06159 | 0.0 | 0.34 Other | | 0.004783 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.324481591779, Press = 4.4097852525871 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17165.872 -17165.872 -17242.435 -17242.435 296.30601 296.30601 31769.951 31769.951 1561.2072 1561.2072 29000 -17167.526 -17167.526 -17243.393 -17243.393 293.6155 293.6155 31807.394 31807.394 -2387.5956 -2387.5956 Loop time of 18.1381 on 1 procs for 1000 steps with 2000 atoms Performance: 4.763 ns/day, 5.038 hours/ns, 55.133 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 | 18.061 | 18.061 | 18.061 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011028 | 0.011028 | 0.011028 | 0.0 | 0.06 Output | 3.0127e-05 | 3.0127e-05 | 3.0127e-05 | 0.0 | 0.00 Modify | 0.061639 | 0.061639 | 0.061639 | 0.0 | 0.34 Other | | 0.004785 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.432074346958, Press = 0.801593224238795 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17167.526 -17167.526 -17243.393 -17243.393 293.6155 293.6155 31807.394 31807.394 -2387.5956 -2387.5956 30000 -17168.58 -17168.58 -17240.604 -17240.604 278.74031 278.74031 31771.095 31771.095 1602.1179 1602.1179 Loop time of 18.064 on 1 procs for 1000 steps with 2000 atoms Performance: 4.783 ns/day, 5.018 hours/ns, 55.359 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 | 17.987 | 17.987 | 17.987 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01096 | 0.01096 | 0.01096 | 0.0 | 0.06 Output | 2.1942e-05 | 2.1942e-05 | 2.1942e-05 | 0.0 | 0.00 Modify | 0.061615 | 0.061615 | 0.061615 | 0.0 | 0.34 Other | | 0.004772 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.422988371768, Press = 3.15810344289843 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17168.58 -17168.58 -17240.604 -17240.604 278.74031 278.74031 31771.095 31771.095 1602.1179 1602.1179 31000 -17166.343 -17166.343 -17240.527 -17240.527 287.10002 287.10002 31815.202 31815.202 -2758.1646 -2758.1646 Loop time of 18.0562 on 1 procs for 1000 steps with 2000 atoms Performance: 4.785 ns/day, 5.016 hours/ns, 55.383 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 | 17.979 | 17.979 | 17.979 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011014 | 0.011014 | 0.011014 | 0.0 | 0.06 Output | 2.145e-05 | 2.145e-05 | 2.145e-05 | 0.0 | 0.00 Modify | 0.061639 | 0.061639 | 0.061639 | 0.0 | 0.34 Other | | 0.004762 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.329223493004, Press = 1.34808269994523 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17166.343 -17166.343 -17240.527 -17240.527 287.10002 287.10002 31815.202 31815.202 -2758.1646 -2758.1646 32000 -17168.614 -17168.614 -17244.992 -17244.992 295.59195 295.59195 31781.217 31781.217 269.42213 269.42213 Loop time of 18.0785 on 1 procs for 1000 steps with 2000 atoms Performance: 4.779 ns/day, 5.022 hours/ns, 55.314 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 | 18.001 | 18.001 | 18.001 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011023 | 0.011023 | 0.011023 | 0.0 | 0.06 Output | 2.8954e-05 | 2.8954e-05 | 2.8954e-05 | 0.0 | 0.00 Modify | 0.061676 | 0.061676 | 0.061676 | 0.0 | 0.34 Other | | 0.004773 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.35202220905, Press = 2.61212036859831 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17168.614 -17168.614 -17244.992 -17244.992 295.59195 295.59195 31781.217 31781.217 269.42213 269.42213 33000 -17165.953 -17165.953 -17238.954 -17238.954 282.5196 282.5196 31776.652 31776.652 1189.8151 1189.8151 Loop time of 18.1145 on 1 procs for 1000 steps with 2000 atoms Performance: 4.770 ns/day, 5.032 hours/ns, 55.204 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 | 18.037 | 18.037 | 18.037 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011037 | 0.011037 | 0.011037 | 0.0 | 0.06 Output | 2.18e-05 | 2.18e-05 | 2.18e-05 | 0.0 | 0.00 Modify | 0.061623 | 0.061623 | 0.061623 | 0.0 | 0.34 Other | | 0.004748 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.284194054968, Press = 2.77325620737776 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17165.953 -17165.953 -17238.954 -17238.954 282.5196 282.5196 31776.652 31776.652 1189.8151 1189.8151 34000 -17167.693 -17167.693 -17243.733 -17243.733 294.2819 294.2819 31798.616 31798.616 -1306.5785 -1306.5785 Loop time of 18.084 on 1 procs for 1000 steps with 2000 atoms Performance: 4.778 ns/day, 5.023 hours/ns, 55.297 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 | 18.007 | 18.007 | 18.007 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011013 | 0.011013 | 0.011013 | 0.0 | 0.06 Output | 2.1711e-05 | 2.1711e-05 | 2.1711e-05 | 0.0 | 0.00 Modify | 0.061637 | 0.061637 | 0.061637 | 0.0 | 0.34 Other | | 0.004714 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.234558163812, Press = 1.43250333690888 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17167.693 -17167.693 -17243.733 -17243.733 294.2819 294.2819 31798.616 31798.616 -1306.5785 -1306.5785 35000 -17166.266 -17166.266 -17244.544 -17244.544 302.94459 302.94459 31768.076 31768.076 1616.3655 1616.3655 Loop time of 18.0871 on 1 procs for 1000 steps with 2000 atoms Performance: 4.777 ns/day, 5.024 hours/ns, 55.288 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 | 18.01 | 18.01 | 18.01 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010968 | 0.010968 | 0.010968 | 0.0 | 0.06 Output | 2.149e-05 | 2.149e-05 | 2.149e-05 | 0.0 | 0.00 Modify | 0.061624 | 0.061624 | 0.061624 | 0.0 | 0.34 Other | | 0.004709 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.234007740788, Press = 0.310962041496035 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17166.266 -17166.266 -17244.544 -17244.544 302.94459 302.94459 31768.076 31768.076 1616.3655 1616.3655 36000 -17168.219 -17168.219 -17242.11 -17242.11 285.96334 285.96334 31810.975 31810.975 -2449.6345 -2449.6345 Loop time of 18.0209 on 1 procs for 1000 steps with 2000 atoms Performance: 4.794 ns/day, 5.006 hours/ns, 55.491 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 | 17.943 | 17.943 | 17.943 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011084 | 0.011084 | 0.011084 | 0.0 | 0.06 Output | 3.196e-05 | 3.196e-05 | 3.196e-05 | 0.0 | 0.00 Modify | 0.06169 | 0.06169 | 0.06169 | 0.0 | 0.34 Other | | 0.004717 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.195346151172, Press = 4.02410345856909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17168.219 -17168.219 -17242.11 -17242.11 285.96334 285.96334 31810.975 31810.975 -2449.6345 -2449.6345 37000 -17167.997 -17167.997 -17243.003 -17243.003 290.28223 290.28223 31771.078 31771.078 1343.9523 1343.9523 Loop time of 18.0932 on 1 procs for 1000 steps with 2000 atoms Performance: 4.775 ns/day, 5.026 hours/ns, 55.269 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 | 18.016 | 18.016 | 18.016 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01103 | 0.01103 | 0.01103 | 0.0 | 0.06 Output | 2.1731e-05 | 2.1731e-05 | 2.1731e-05 | 0.0 | 0.00 Modify | 0.06165 | 0.06165 | 0.06165 | 0.0 | 0.34 Other | | 0.004717 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.110162910882, Press = 2.41152086571988 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17167.997 -17167.997 -17243.003 -17243.003 290.28223 290.28223 31771.078 31771.078 1343.9523 1343.9523 38000 -17166.233 -17166.233 -17239.209 -17239.209 282.42501 282.42501 31796.326 31796.326 -838.86123 -838.86123 Loop time of 18.1069 on 1 procs for 1000 steps with 2000 atoms Performance: 4.772 ns/day, 5.030 hours/ns, 55.227 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Stion | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.064 | 18.064 | 18.064 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011351 | 0.011351 | 0.011351 | 0.0 | 0.06 Output | 7.6183e-05 | 7.6183e-05 | 7.6183e-05 | 0.0 | 0.00 Modify | 0.062394 | 0.062394 | 0.062394 | 0.0 | 0.34 Other | | 0.004942 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.371069730377, Press = 0.514332134092841 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17176.043 -17176.043 -17250.202 -17250.202 287.00186 287.00186 31782.087 31782.087 -589.78032 -589.78032 39000 -17177.532 -17177.532 -17246.509 -17246.509 266.94633 266.94633 31759.566 31759.566 1958.1881 1958.1881 Loop time of 18.2213 on 1 procs for 1000 steps with 2000 atoms Performance: 4.742 ns/day, 5.061 hours/ns, 54.881 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 | 18.143 | 18.143 | 18.143 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011259 | 0.011259 | 0.011259 | 0.0 | 0.06 Output | 6.5142e-05 | 6.5142e-05 | 6.5142e-05 | 0.0 | 0.00 Modify | 0.062173 | 0.062173 | 0.062173 | 0.0 | 0.34 Other | | 0.004895 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.351438671467, Press = 0.993203813761413 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17177.532 -17177.532 -17246.509 -17246.509 266.94633 266.94633 31759.566 31759.566 1958.1881 1958.1881 40000 -17178.341 -17178.341 -17248.343 -17248.343 270.91348 270.91348 31745.527 31745.527 3101.0563 3101.0563 Loop time of 18.0882 on 1 procs for 1000 steps with 2000 atoms Performance: 4.777 ns/day, 5.025 hours/ns, 55.285 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 | 18.01 | 18.01 | 18.01 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011178 | 0.011178 | 0.011178 | 0.0 | 0.06 Output | 3.0947e-05 | 3.0947e-05 | 3.0947e-05 | 0.0 | 0.00 Modify | 0.06196 | 0.06196 | 0.06196 | 0.0 | 0.34 Other | | 0.004956 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.366339127937, Press = 2.20250123239462 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17178.341 -17178.341 -17248.343 -17248.343 270.91348 270.91348 31745.527 31745.527 3101.0563 3101.0563 41000 -17176.631 -17176.631 -17248.768 -17248.768 279.17755 279.17755 31757.792 31757.792 1900.5333 1900.5333 Loop time of 18.2355 on 1 procs for 1000 steps with 2000 atoms Performance: 4.738 ns/day, 5.065 hours/ns, 54.838 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 | 18.156 | 18.156 | 18.156 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011458 | 0.011458 | 0.011458 | 0.0 | 0.06 Output | 3.1368e-05 | 3.1368e-05 | 3.1368e-05 | 0.0 | 0.00 Modify | 0.062674 | 0.062674 | 0.062674 | 0.0 | 0.34 Other | | 0.004989 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393021972533, Press = 1.41101556117434 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17176.631 -17176.631 -17248.768 -17248.768 279.17755 279.17755 31757.792 31757.792 1900.5333 1900.5333 42000 -17177.816 -17177.816 -17249.904 -17249.904 278.99056 278.99056 31737.271 31737.271 3831.2692 3831.2692 Loop time of 18.1771 on 1 procs for 1000 steps with 2000 atoms Performance: 4.753 ns/day, 5.049 hours/ns, 55.014 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 | 18.099 | 18.099 | 18.099 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011218 | 0.011218 | 0.011218 | 0.0 | 0.06 Output | 3.208e-05 | 3.208e-05 | 3.208e-05 | 0.0 | 0.00 Modify | 0.062181 | 0.062181 | 0.062181 | 0.0 | 0.34 Other | | 0.004921 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392401283487, Press = 0.920975771024589 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17177.816 -17177.816 -17249.904 -17249.904 278.99056 278.99056 31737.271 31737.271 3831.2692 3831.2692 43000 -17175.877 -17175.877 -17246.661 -17246.661 273.94198 273.94198 31770.789 31770.789 725.41019 725.41019 Loop time of 18.067 on 1 procs for 1000 steps with 2000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.350 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 | 17.989 | 17.989 | 17.989 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011113 | 0.011113 | 0.011113 | 0.0 | 0.06 Output | 3.0708e-05 | 3.0708e-05 | 3.0708e-05 | 0.0 | 0.00 Modify | 0.061781 | 0.061781 | 0.061781 | 0.0 | 0.34 Other | | 0.004904 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.387471607593, Press = 0.576936426799628 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17175.877 -17175.877 -17246.661 -17246.661 273.94198 273.94198 31770.789 31770.789 725.41019 725.41019 44000 -17177.625 -17177.625 -17247.063 -17247.063 268.72937 268.72937 31780.165 31780.165 -169.57134 -169.57134 Loop time of 18.1668 on 1 procs for 1000 steps with 2000 atoms Performance: 4.756 ns/day, 5.046 hours/ns, 55.046 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 | 18.088 | 18.088 | 18.088 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011254 | 0.011254 | 0.011254 | 0.0 | 0.06 Output | 5.902e-05 | 5.902e-05 | 5.902e-05 | 0.0 | 0.00 Modify | 0.062133 | 0.062133 | 0.062133 | 0.0 | 0.34 Other | | 0.004957 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380225813707, Press = 0.675840055712018 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17177.625 -17177.625 -17247.063 -17247.063 268.72937 268.72937 31780.165 31780.165 -169.57134 -169.57134 45000 -17177.243 -17177.243 -17250.757 -17250.757 284.50592 284.50592 31745.019 31745.019 2983.8007 2983.8007 Loop time of 18.0706 on 1 procs for 1000 steps with 2000 atoms Performance: 4.781 ns/day, 5.020 hours/ns, 55.338 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 | 17.992 | 17.992 | 17.992 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011236 | 0.011236 | 0.011236 | 0.0 | 0.06 Output | 7.7886e-05 | 7.7886e-05 | 7.7886e-05 | 0.0 | 0.00 Modify | 0.062063 | 0.062063 | 0.062063 | 0.0 | 0.34 Other | | 0.004987 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363207168515, Press = 1.61621112574992 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17177.243 -17177.243 -17250.757 -17250.757 284.50592 284.50592 31745.019 31745.019 2983.8007 2983.8007 46000 -17177.325 -17177.325 -17246.733 -17246.733 268.6159 268.6159 31719.959 31719.959 5671.8531 5671.8531 Loop time of 18.1026 on 1 procs for 1000 steps with 2000 atoms Performance: 4.773 ns/day, 5.029 hours/ns, 55.241 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 | 18.024 | 18.024 | 18.024 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011339 | 0.011339 | 0.011339 | 0.0 | 0.06 Output | 4.319e-05 | 4.319e-05 | 4.319e-05 | 0.0 | 0.00 Modify | 0.062113 | 0.062113 | 0.062113 | 0.0 | 0.34 Other | | 0.00497 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382687429919, Press = 1.01951604992308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17177.325 -17177.325 -17246.733 -17246.733 268.6159 268.6159 31719.959 31719.959 5671.8531 5671.8531 47000 -17180.155 -17180.155 -17249.967 -17249.967 270.1813 270.1813 31756.084 31756.084 1949.1393 1949.1393 Loop time of 18.11 on 1 procs for 1000 steps with 2000 atoms Performance: 4.771 ns/day, 5.031 hours/ns, 55.218 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 | 18.032 | 18.032 | 18.032 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011247 | 0.011247 | 0.011247 | 0.0 | 0.06 Output | 3.1569e-05 | 3.1569e-05 | 3.1569e-05 | 0.0 | 0.00 Modify | 0.062199 | 0.062199 | 0.062199 | 0.0 | 0.34 Other | | 0.004913 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380205037448, Press = 0.539333188839329 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17180.155 -17180.155 -17249.967 -17249.967 270.1813 270.1813 31756.084 31756.084 1949.1393 1949.1393 48000 -17178.108 -17178.108 -17247.42 -17247.42 268.2451 268.2451 31773.146 31773.146 438.14599 438.14599 Loop time of 18.0853 on 1 procs for 1000 steps with 2000 atoms Performance: 4.777 ns/day, 5.024 hours/ns, 55.293 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 | 18.007 | 18.007 | 18.007 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011168 | 0.011168 | 0.011168 | 0.0 | 0.06 Output | 3.8613e-05 | 3.8613e-05 | 3.8613e-05 | 0.0 | 0.00 Modify | 0.061882 | 0.061882 | 0.061882 | 0.0 | 0.34 Other | | 0.004933 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.320497805195, Press = 1.18716990699259 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17178.108 -17178.108 -17247.42 -17247.42 268.2451 268.2451 31773.146 31773.146 438.14599 438.14599 49000 -17178.319 -17178.319 -17247.73 -17247.73 268.62989 268.62989 31752.889 31752.889 2303.1433 2303.1433 Loop time of 18.2074 on 1 procs for 1000 steps with 2000 atoms Performance: 4.745 ns/day, 5.058 hours/ns, 54.923 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 | 18.129 | 18.129 | 18.129 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011269 | 0.011269 | 0.011269 | 0.0 | 0.06 Output | 3.0548e-05 | 3.0548e-05 | 3.0548e-05 | 0.0 | 0.00 Modify | 0.062418 | 0.062418 | 0.062418 | 0.0 | 0.34 Other | | 0.005127 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.299945317152, Press = 1.6191615888319 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17178.319 -17178.319 -17247.73 -17247.73 268.62989 268.62989 31752.889 31752.889 2303.1433 2303.1433 50000 -17175.873 -17175.873 -17246.102 -17246.102 271.79101 271.79101 31746.574 31746.574 3254.2187 3254.2187 Loop time of 18.0604 on 1 procs for 1000 steps with 2000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.370 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 | 17.982 | 17.982 | 17.982 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011249 | 0.011249 | 0.011249 | 0.0 | 0.06 Output | 3.1188e-05 | 3.1188e-05 | 3.1188e-05 | 0.0 | 0.00 Modify | 0.061944 | 0.061944 | 0.061944 | 0.0 | 0.34 Other | | 0.004912 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.238889101155, Press = 0.897078521387066 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17175.873 -17175.873 -17246.102 -17246.102 271.79101 271.79101 31746.574 31746.574 3254.2187 3254.2187 51000 -17180.858 -17180.858 -17251.314 -17251.314 272.6687 272.6687 31716.153 31716.153 5570.3117 5570.3117 Loop time of 18.0288 on 1 procs for 1000 steps with 2000 atoms Performance: 4.792 ns/day, 5.008 hours/ns, 55.467 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 | 17.951 | 17.951 | 17.951 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011122 | 0.011122 | 0.011122 | 0.0 | 0.06 Output | 5.898e-05 | 5.898e-05 | 5.898e-05 | 0.0 | 0.00 Modify | 0.061679 | 0.061679 | 0.061679 | 0.0 | 0.34 Other | | 0.004922 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220607935495, Press = 1.2756551304131 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17180.858 -17180.858 -17251.314 -17251.314 272.6687 272.6687 31716.153 31716.153 5570.3117 5570.3117 52000 -17178.079 -17178.079 -17248.894 -17248.894 274.06237 274.06237 31752.06 31752.06 2474.6354 2474.6354 Loop time of 18.0404 on 1 procs for 1000 steps with 2000 atoms Performance: 4.789 ns/day, 5.011 hours/ns, 55.431 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 | 17.962 | 17.962 | 17.962 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011129 | 0.011129 | 0.011129 | 0.0 | 0.06 Output | 6.3909e-05 | 6.3909e-05 | 6.3909e-05 | 0.0 | 0.00 Modify | 0.061841 | 0.061841 | 0.061841 | 0.0 | 0.34 Other | | 0.004909 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.194104490795, Press = 0.308389811918523 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17178.079 -17178.079 -17248.894 -17248.894 274.06237 274.06237 31752.06 31752.06 2474.6354 2474.6354 53000 -17177.108 -17177.108 -17244.252 -17244.252 259.85261 259.85261 31761.661 31761.661 1917.8389 1917.8389 Loop time of 18.0484 on 1 procs for 1000 steps with 2000 atoms Performance: 4.787 ns/day, 5.013 hours/ns, 55.407 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 | 17.97 | 17.97 | 17.97 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011249 | 0.011249 | 0.011249 | 0.0 | 0.06 Output | 4.1047e-05 | 4.1047e-05 | 4.1047e-05 | 0.0 | 0.00 Modify | 0.06182 | 0.06182 | 0.06182 | 0.0 | 0.34 Other | | 0.004911 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.167683317512, Press = 1.24540142911671 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17177.108 -17177.108 -17244.252 -17244.252 259.85261 259.85261 31761.661 31761.661 1917.8389 1917.8389 54000 -17182.078 -17182.078 -17249.95 -17249.95 262.67005 262.67005 31750.634 31750.634 2258.3288 2258.3288 Loop time of 18.0382 on 1 procs for 1000 steps with 2000 atoms Performance: 4.790 ns/day, 5.011 hours/ns, 55.438 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 | 17.96 | 17.96 | 17.96 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011151 | 0.011151 | 0.011151 | 0.0 | 0.06 Output | 3.1308e-05 | 3.1308e-05 | 3.1308e-05 | 0.0 | 0.00 Modify | 0.061825 | 0.061825 | 0.061825 | 0.0 | 0.34 Other | | 0.00491 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.137490213817, Press = 1.461798458234 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17182.078 -17182.078 -17249.95 -17249.95 262.67005 262.67005 31750.634 31750.634 2258.3288 2258.3288 55000 -17175.861 -17175.861 -17246.862 -17246.862 274.78199 274.78199 31756.892 31756.892 2137.2276 2137.2276 Loop time of 18.0636 on 1 procs for 1000 steps with 2000 atoms Performance: 4.783 ns/day, 5.018 hours/ns, 55.360 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 | 17.986 | 17.986 | 17.986 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011147 | 0.011147 | 0.011147 | 0.0 | 0.06 Output | 3.0757e-05 | 3.0757e-05 | 3.0757e-05 | 0.0 | 0.00 Modify | 0.061915 | 0.061915 | 0.061915 | 0.0 | 0.34 Other | | 0.004928 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.11421741906, Press = 1.01939003917909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17175.861 -17175.861 -17246.862 -17246.862 274.78199 274.78199 31756.892 31756.892 2137.2276 2137.2276 56000 -17178.465 -17178.465 -17247.84 -17247.84 268.4899 268.4899 31761.782 31761.782 1470.38 1470.38 Loop time of 18.1644 on 1 procs for 1000 steps with 2000 atoms Performance: 4.757 ns/day, 5.046 hours/ns, 55.053 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 | 18.086 | 18.086 | 18.086 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011354 | 0.011354 | 0.011354 | 0.0 | 0.06 Output | 8.4318e-05 | 8.4318e-05 | 8.4318e-05 | 0.0 | 0.00 Modify | 0.062058 | 0.062058 | 0.062058 | 0.0 | 0.34 Other | | 0.004942 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.14911097148, Press = 0.677558550151137 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17178.465 -17178.465 -17247.84 -17247.84 268.4899 268.4899 31761.782 31761.782 1470.38 1470.38 57000 -17175.698 -17175.698 -17248.798 -17248.798 282.90576 282.90576 31765.897 31765.897 1186.3073 1186.3073 Loop time of 18.0538 on 1 procs for 1000 steps with 2000 atoms Performance: 4.786 ns/day, 5.015 hours/ns, 55.390 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 | 17.976 | 17.976 | 17.976 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011141 | 0.011141 | 0.011141 | 0.0 | 0.06 Output | 3.0847e-05 | 3.0847e-05 | 3.0847e-05 | 0.0 | 0.00 Modify | 0.062011 | 0.062011 | 0.062011 | 0.0 | 0.34 Other | | 0.004889 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.179105968245, Press = 0.482670458220838 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17175.698 -17175.698 -17248.798 -17248.798 282.90576 282.90576 31765.897 31765.897 1186.3073 1186.3073 58000 -17180.363 -17180.363 -17248.874 -17248.874 265.14626 265.14626 31754.748 31754.748 2007.8538 2007.8538 Loop time of 18.1191 on 1 procs for 1000 steps with 2000 atoms Performance: 4.768 ns/day, 5.033 hours/ns, 55.190 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 | 18.041 | 18.041 | 18.041 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011198 | 0.011198 | 0.011198 | 0.0 | 0.06 Output | 3.0918e-05 | 3.0918e-05 | 3.0918e-05 | 0.0 | 0.00 Modify | 0.061838 | 0.061838 | 0.061838 | 0.0 | 0.34 Other | | 0.004906 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.175884272619, Press = 0.866495116579744 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17180.363 -17180.363 -17248.874 -17248.874 265.14626 265.14626 31754.748 31754.748 2007.8538 2007.8538 59000 -17176.728 -17176.728 -17249.387 -17249.387 281.19663 281.19663 31758.566 31758.566 1720.5326 1720.5326 Loop time of 18.0703 on 1 procs for 1000 steps with 2000 atoms Performance: 4.781 ns/day, 5.020 hours/ns, 55.339 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 | 17.992 | 17.992 | 17.992 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011225 | 0.011225 | 0.011225 | 0.0 | 0.06 Output | 4.789e-05 | 4.789e-05 | 4.789e-05 | 0.0 | 0.00 Modify | 0.061768 | 0.061768 | 0.061768 | 0.0 | 0.34 Other | | 0.004914 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.116595804479, Press = 0.908542660306552 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17176.728 -17176.728 -17249.387 -17249.387 281.19663 281.19663 31758.566 31758.566 1720.5326 1720.5326 60000 -17178.083 -17178.083 -17248.022 -17248.022 270.66787 270.66787 31738.745 31738.745 3679.5774 3679.5774 Loop time of 18.0149 on 1 procs for 1000 steps with 2000 atoms Performance: 4.796 ns/day, 5.004 hours/ns, 55.509 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 | 17.938 | 17.938 | 17.938 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011017 | 0.011017 | 0.011017 | 0.0 | 0.06 Output | 2.7642e-05 | 2.7642e-05 | 2.7642e-05 | 0.0 | 0.00 Modify | 0.061446 | 0.061446 | 0.061446 | 0.0 | 0.34 Other | | 0.004832 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.107959849453, Press = 0.712141622934357 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17178.083 -17178.083 -17248.022 -17248.022 270.66787 270.66787 31738.745 31738.745 3679.5774 3679.5774 61000 -17176.021 -17176.021 -17250.4 -17250.4 287.85359 287.85359 31746.054 31746.054 3011.2497 3011.2497 Loop time of 17.9856 on 1 procs for 1000 steps with 2000 atoms Performance: 4.804 ns/day, 4.996 hours/ns, 55.600 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 | 17.908 | 17.908 | 17.908 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011026 | 0.011026 | 0.011026 | 0.0 | 0.06 Output | 2.8723e-05 | 2.8723e-05 | 2.8723e-05 | 0.0 | 0.00 Modify | 0.061511 | 0.061511 | 0.061511 | 0.0 | 0.34 Other | | 0.004885 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.077546445984, Press = 0.360525168995747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17176.021 -17176.021 -17250.4 -17250.4 287.85359 287.85359 31746.054 31746.054 3011.2497 3011.2497 62000 -17179.016 -17179.016 -17249.802 -17249.802 273.95153 273.95153 31773.109 31773.109 196.15239 196.15239 Loop time of 17.9444 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.985 hours/ns, 55.728 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 | 17.867 | 17.867 | 17.867 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010997 | 0.010997 | 0.010997 | 0.0 | 0.06 Output | 3.0036e-05 | 3.0036e-05 | 3.0036e-05 | 0.0 | 0.00 Modify | 0.06151 | 0.06151 | 0.06151 | 0.0 | 0.34 Other | | 0.00491 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.067786353647, Press = 0.302954888086014 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17179.016 -17179.016 -17249.802 -17249.802 273.95153 273.95153 31773.109 31773.109 196.15239 196.15239 63000 -17177.562 -17177.562 -17246.476 -17246.476 266.70344 266.70344 31765.756 31765.756 1206.9047 1206.9047 Loop time of 18.0038 on 1 procs for 1000 steps with 2000 atoms Performance: 4.799 ns/day, 5.001 hours/ns, 55.544 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 | 17.927 | 17.927 | 17.927 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011036 | 0.011036 | 0.011036 | 0.0 | 0.06 Output | 2.1942e-05 | 2.1942e-05 | 2.1942e-05 | 0.0 | 0.00 Modify | 0.061329 | 0.061329 | 0.061329 | 0.0 | 0.34 Other | | 0.004854 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.032876441953, Press = 0.769577497069089 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17177.562 -17177.562 -17246.476 -17246.476 266.70344 266.70344 31765.756 31765.756 1206.9047 1206.9047 64000 -17178.49 -17178.49 -17248.857 -17248.857 272.32942 272.32942 31766.168 31766.168 886.7822 886.7822 Loop time of 18.0031 on 1 procs for 1000 steps with 2000 atoms Performance: 4.799 ns/day, 5.001 hours/ns, 55.546 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 | 17.926 | 17.926 | 17.926 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011042 | 0.011042 | 0.011042 | 0.0 | 0.06 Output | 2.128e-05 | 2.128e-05 | 2.128e-05 | 0.0 | 0.00 Modify | 0.061414 | 0.061414 | 0.061414 | 0.0 | 0.34 Other | | 0.004788 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.030702352447, Press = 0.369191781777902 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17178.49 -17178.49 -17248.857 -17248.857 272.32942 272.32942 31766.168 31766.168 886.7822 886.7822 65000 -17180.079 -17180.079 -17248.243 -17248.243 263.80442 263.80442 31773.268 31773.268 239.31375 239.31375 Loop time of 18.0022 on 1 procs for 1000 steps with 2000 atoms Performance: 4.799 ns/day, 5.001 hours/ns, 55.549 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 | 17.925 | 17.925 | 17.925 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011043 | 0.011043 | 0.011043 | 0.0 | 0.06 Output | 2.114e-05 | 2.114e-05 | 2.114e-05 | 0.0 | 0.00 Modify | 0.061738 | 0.061738 | 0.061738 | 0.0 | 0.34 Other | | 0.004807 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.024214942982, Press = 0.422579821321989 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17180.079 -17180.079 -17248.243 -17248.243 263.80442 263.80442 31773.268 31773.268 239.31375 239.31375 66000 -17179.042 -17179.042 -17249.065 -17249.065 270.99751 270.99751 31767.623 31767.623 793.64782 793.64782 Loop time of 17.9802 on 1 procs for 1000 steps with 2000 atoms Performance: 4.805 ns/day, 4.994 hours/ns, 55.617 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 | 17.903 | 17.903 | 17.903 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01108 | 0.01108 | 0.01108 | 0.0 | 0.06 Output | 3.0176e-05 | 3.0176e-05 | 3.0176e-05 | 0.0 | 0.00 Modify | 0.061452 | 0.061452 | 0.061452 | 0.0 | 0.34 Other | | 0.004811 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.042061477055, Press = 1.19867042022063 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17179.042 -17179.042 -17249.065 -17249.065 270.99751 270.99751 31767.623 31767.623 793.64782 793.64782 67000 -17173.327 -17173.327 -17244.304 -17244.304 274.68717 274.68717 31781.418 31781.418 -3.7791868 -3.7791868 Loop time of 17.9637 on 1 procs for 1000 steps with 2000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.668 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 | 17.886 | 17.886 | 17.886 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010988 | 0.010988 | 0.010988 | 0.0 | 0.06 Output | 2.0929e-05 | 2.0929e-05 | 2.0929e-05 | 0.0 | 0.00 Modify | 0.061469 | 0.061469 | 0.061469 | 0.0 | 0.34 Other | | 0.004795 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.061951206566, Press = 0.388686785288764 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17173.327 -17173.327 -17244.304 -17244.304 274.68717 274.68717 31781.418 31781.418 -3.7791868 -3.7791868 68000 -17178.259 -17178.259 -17247.822 -17247.822 269.21309 269.21309 31771.17 31771.17 574.90038 574.90038 Loop time of 17.9838 on 1 procs for 1000 steps with 2000 atoms Performance: 4.804 ns/day, 4.996 hours/ns, 55.605 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 | 17.906 | 17.906 | 17.906 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011079 | 0.011079 | 0.011079 | 0.0 | 0.06 Output | 2.3755e-05 | 2.3755e-05 | 2.3755e-05 | 0.0 | 0.00 Modify | 0.06144 | 0.06144 | 0.06144 | 0.0 | 0.34 Other | | 0.004811 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.102264489058, Press = 0.272970020520027 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17178.259 -17178.259 -17247.822 -17247.822 269.21309 269.21309 31771.17 31771.17 574.90038 574.90038 69000 -17176.489 -17176.489 -17247.797 -17247.797 275.96963 275.96963 31757.264 31757.264 1953.79 1953.79 Loop time of 17.9675 on 1 procs for 1000 steps with 2000 atoms Performance: 4.809 ns/day, 4.991 hours/ns, 55.656 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 | 17.876 | 17.876 | 17.876 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011083 | 0.011083 | 0.011083 | 0.0 | 0.06 Output | 2.8433e-05 | 2.8433e-05 | 2.8433e-05 | 0.0 | 0.00 Modify | 0.061524 | 0.061524 | 0.061524 | 0.0 | 0.34 Other | | 0.004797 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.573184648361, Press = 0.583556205383513 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17144.47 -17144.47 -17231.949 -17231.949 338.55186 338.55186 31790.521 31790.521 1082.5386 1082.5386 70000 -17148.418 -17148.418 -17229.559 -17229.559 314.02613 314.02613 31789.733 31789.733 1284.1716 1284.1716 Loop time of 17.9687 on 1 procs for 1000 steps with 2000 atoms Performance: 4.808 ns/day, 4.991 hours/ns, 55.652 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 | 17.891 | 17.891 | 17.891 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011003 | 0.011003 | 0.011003 | 0.0 | 0.06 Output | 2.1701e-05 | 2.1701e-05 | 2.1701e-05 | 0.0 | 0.00 Modify | 0.06141 | 0.06141 | 0.06141 | 0.0 | 0.34 Other | | 0.004785 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.554489932075, Press = 0.846920038848923 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17148.418 -17148.418 -17229.559 -17229.559 314.02613 314.02613 31789.733 31789.733 1284.1716 1284.1716 71000 -17144.446 -17144.446 -17232.779 -17232.779 341.85832 341.85832 31792.171 31792.171 880.97392 880.97392 Loop time of 17.9433 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.984 hours/ns, 55.731 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 | 17.866 | 17.866 | 17.866 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011001 | 0.011001 | 0.011001 | 0.0 | 0.06 Output | 2.133e-05 | 2.133e-05 | 2.133e-05 | 0.0 | 0.00 Modify | 0.061427 | 0.061427 | 0.061427 | 0.0 | 0.34 Other | | 0.004804 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.506442104446, Press = 0.783014623743102 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17144.446 -17144.446 -17232.779 -17232.779 341.85832 341.85832 31792.171 31792.171 880.97392 880.97392 72000 -17146.73 -17146.73 -17231.275 -17231.275 327.19789 327.19789 31806.268 31806.268 -565.96083 -565.96083 Loop time of 17.9208 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.801 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 | 17.843 | 17.843 | 17.843 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011035 | 0.011035 | 0.011035 | 0.0 | 0.06 Output | 2.7772e-05 | 2.7772e-05 | 2.7772e-05 | 0.0 | 0.00 Modify | 0.061425 | 0.061425 | 0.061425 | 0.0 | 0.34 Other | | 0.004787 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.47588149956, Press = 0.285775473644776 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17146.73 -17146.73 -17231.275 -17231.275 327.19789 327.19789 31806.268 31806.268 -565.96083 -565.96083 73000 -17143.078 -17143.078 -17228.179 -17228.179 329.34908 329.34908 31809.645 31809.645 -424.54431 -424.54431 Loop time of 17.9488 on 1 procs for 1000 steps with 2000 atoms Performance: 4.814 ns/day, 4.986 hours/ns, 55.714 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 | 17.872 | 17.872 | 17.872 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011076 | 0.011076 | 0.011076 | 0.0 | 0.06 Output | 2.2051e-05 | 2.2051e-05 | 2.2051e-05 | 0.0 | 0.00 Modify | 0.061346 | 0.061346 | 0.061346 | 0.0 | 0.34 Other | | 0.004809 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454822869975, Press = 0.0892969267672515 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17143.078 -17143.078 -17228.179 -17228.179 329.34908 329.34908 31809.645 31809.645 -424.54431 -424.54431 74000 -17146.867 -17146.867 -17233.437 -17233.437 335.03183 335.03183 31801.802 31801.802 -189.42747 -189.42747 Loop time of 17.9198 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.804 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 | 17.843 | 17.843 | 17.843 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011041 | 0.011041 | 0.011041 | 0.0 | 0.06 Output | 2.168e-05 | 2.168e-05 | 2.168e-05 | 0.0 | 0.00 Modify | 0.06137 | 0.06137 | 0.06137 | 0.0 | 0.34 Other | | 0.004768 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.483896835578, Press = 0.148671009035854 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17146.867 -17146.867 -17233.437 -17233.437 335.03183 335.03183 31801.802 31801.802 -189.42747 -189.42747 75000 -17142.088 -17142.088 -17229.277 -17229.277 337.42866 337.42866 31816.459 31816.459 -1127.3222 -1127.3222 Loop time of 17.9055 on 1 procs for 1000 steps with 2000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.849 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 | 17.828 | 17.828 | 17.828 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011033 | 0.011033 | 0.011033 | 0.0 | 0.06 Output | 2.163e-05 | 2.163e-05 | 2.163e-05 | 0.0 | 0.00 Modify | 0.061347 | 0.061347 | 0.061347 | 0.0 | 0.34 Other | | 0.004796 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.505238588336, Press = 0.0243861978259454 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17142.088 -17142.088 -17229.277 -17229.277 337.42866 337.42866 31816.459 31816.459 -1127.3222 -1127.3222 76000 -17146.76 -17146.76 -17228.585 -17228.585 316.67468 316.67468 31787.536 31787.536 1690.725 1690.725 Loop time of 17.8961 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.878 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 | 17.819 | 17.819 | 17.819 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011003 | 0.011003 | 0.011003 | 0.0 | 0.06 Output | 2.8574e-05 | 2.8574e-05 | 2.8574e-05 | 0.0 | 0.00 Modify | 0.061383 | 0.061383 | 0.061383 | 0.0 | 0.34 Other | | 0.004779 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.502457219964, Press = -0.247135100784903 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17146.76 -17146.76 -17228.585 -17228.585 316.67468 316.67468 31787.536 31787.536 1690.725 1690.725 77000 -17144.885 -17144.885 -17232.584 -17232.584 339.40458 339.40458 31806.297 31806.297 -507.87456 -507.87456 Loop time of 17.9451 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.985 hours/ns, 55.726 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 | 17.868 | 17.868 | 17.868 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011009 | 0.011009 | 0.011009 | 0.0 | 0.06 Output | 2.153e-05 | 2.153e-05 | 2.153e-05 | 0.0 | 0.00 Modify | 0.061355 | 0.061355 | 0.061355 | 0.0 | 0.34 Other | | 0.004781 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.480686213677, Press = 0.301086345583911 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17144.885 -17144.885 -17232.584 -17232.584 339.40458 339.40458 31806.297 31806.297 -507.87456 -507.87456 78000 -17142.753 -17142.753 -17230.959 -17230.959 341.365 341.365 31814.965 31814.965 -1148.607 -1148.607 Loop time of 17.9512 on 1 procs for 1000 steps with 2000 atoms Performance: 4.813 ns/day, 4.986 hours/ns, 55.707 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 | 17.874 | 17.874 | 17.874 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011014 | 0.011014 | 0.011014 | 0.0 | 0.06 Output | 2.167e-05 | 2.167e-05 | 2.167e-05 | 0.0 | 0.00 Modify | 0.061359 | 0.061359 | 0.061359 | 0.0 | 0.34 Other | | 0.004793 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453731959556, Press = 0.240314358760409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17142.753 -17142.753 -17230.959 -17230.959 341.365 341.365 31814.965 31814.965 -1148.607 -1148.607 79000 -17146.464 -17146.464 -17231.624 -17231.624 329.58063 329.58063 31804.61 31804.61 -264.92476 -264.92476 Loop time of 17.945 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.985 hours/ns, 55.726 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 | 17.868 | 17.868 | 17.868 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011009 | 0.011009 | 0.011009 | 0.0 | 0.06 Output | 2.9605e-05 | 2.9605e-05 | 2.9605e-05 | 0.0 | 0.00 Modify | 0.061394 | 0.061394 | 0.061394 | 0.0 | 0.34 Other | | 0.004806 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.475829579212, Press = -0.00373976642492683 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17146.464 -17146.464 -17231.624 -17231.624 329.58063 329.58063 31804.61 31804.61 -264.92476 -264.92476 80000 -17143.416 -17143.416 -17233.567 -17233.567 348.89107 348.89107 31798.183 31798.183 247.76158 247.76158 Loop time of 17.9312 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.769 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 | 17.854 | 17.854 | 17.854 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011042 | 0.011042 | 0.011042 | 0.0 | 0.06 Output | 2.164e-05 | 2.164e-05 | 2.164e-05 | 0.0 | 0.00 Modify | 0.061382 | 0.061382 | 0.061382 | 0.0 | 0.34 Other | | 0.004798 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.487445634583, Press = 0.581103063455645 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17143.416 -17143.416 -17233.567 -17233.567 348.89107 348.89107 31798.183 31798.183 247.76158 247.76158 81000 -17145.709 -17145.709 -17232.169 -17232.169 334.60841 334.60841 31803.894 31803.894 -297.18091 -297.18091 Loop time of 17.8862 on 1 procs for 1000 steps with 2000 atoms Performance: 4.831 ns/day, 4.968 hours/ns, 55.909 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.809 | 17.809 | 17.809 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010991 | 0.010991 | 0.010991 | 0.0 | 0.06 Output | 2.1651e-05 | 2.1651e-05 | 2.1651e-05 | 0.0 | 0.00 Modify | 0.061375 | 0.061375 | 0.061375 | 0.0 | 0.34 Other | | 0.004803 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.52660753956, Press = 0.547854350439254 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17145.709 -17145.709 -17232.169 -17232.169 334.60841 334.60841 31803.894 31803.894 -297.18091 -297.18091 82000 -17146.162 -17146.162 -17231.522 -17231.522 330.35426 330.35426 31804.774 31804.774 -326.84921 -326.84921 Loop time of 17.8901 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.969 hours/ns, 55.897 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 | 17.813 | 17.813 | 17.813 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011022 | 0.011022 | 0.011022 | 0.0 | 0.06 Output | 2.8203e-05 | 2.8203e-05 | 2.8203e-05 | 0.0 | 0.00 Modify | 0.061412 | 0.061412 | 0.061412 | 0.0 | 0.34 Other | | 0.004785 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.512615922871, Press = 0.626232083690625 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17146.162 -17146.162 -17231.522 -17231.522 330.35426 330.35426 31804.774 31804.774 -326.84921 -326.84921 83000 -17145.299 -17145.299 -17230.001 -17230.001 327.8074 327.8074 31791.684 31791.684 1148.5307 1148.5307 Loop time of 17.9339 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.982 hours/ns, 55.760 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 | 17.857 | 17.857 | 17.857 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011004 | 0.011004 | 0.011004 | 0.0 | 0.06 Output | 2.2092e-05 | 2.2092e-05 | 2.2092e-05 | 0.0 | 0.00 Modify | 0.061422 | 0.061422 | 0.061422 | 0.0 | 0.34 Other | | 0.004772 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.523475053577, Press = 0.464529249028528 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17145.299 -17145.299 -17230.001 -17230.001 327.8074 327.8074 31791.684 31791.684 1148.5307 1148.5307 84000 -17147.015 -17147.015 -17232.924 -17232.924 332.47707 332.47707 31783.984 31783.984 1609.683 1609.683 Loop time of 17.9455 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.985 hours/ns, 55.724 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 | 17.868 | 17.868 | 17.868 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011021 | 0.011021 | 0.011021 | 0.0 | 0.06 Output | 2.13e-05 | 2.13e-05 | 2.13e-05 | 0.0 | 0.00 Modify | 0.061387 | 0.061387 | 0.061387 | 0.0 | 0.34 Other | | 0.004794 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.477230058071, Press = 0.797679281695925 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17147.015 -17147.015 -17232.924 -17232.924 332.47707 332.47707 31783.984 31783.984 1609.683 1609.683 85000 -17148.307 -17148.307 -17233.816 -17233.816 330.93194 330.93194 31795.314 31795.314 399.64922 399.64922 Loop time of 17.9262 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.980 hours/ns, 55.784 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 | 17.849 | 17.849 | 17.849 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011072 | 0.011072 | 0.011072 | 0.0 | 0.06 Output | 2.142e-05 | 2.142e-05 | 2.142e-05 | 0.0 | 0.00 Modify | 0.061408 | 0.061408 | 0.061408 | 0.0 | 0.34 Other | | 0.004807 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.459735774656, Press = 0.57821516947843 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17148.307 -17148.307 -17233.816 -17233.816 330.93194 330.93194 31795.314 31795.314 399.64922 399.64922 86000 -17145.905 -17145.905 -17232.441 -17232.441 334.90241 334.90241 31803.112 31803.112 -199.8572 -199.8572 Loop time of 17.9346 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.982 hours/ns, 55.758 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 | 17.857 | 17.857 | 17.857 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011167 | 0.011167 | 0.011167 | 0.0 | 0.06 Output | 3.1529e-05 | 3.1529e-05 | 3.1529e-05 | 0.0 | 0.00 Modify | 0.061434 | 0.061434 | 0.061434 | 0.0 | 0.34 Other | | 0.004803 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430653503251, Press = 0.691569040343816 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17145.905 -17145.905 -17232.441 -17232.441 334.90241 334.90241 31803.112 31803.112 -199.8572 -199.8572 87000 -17142.531 -17142.531 -17229.974 -17229.974 338.41222 338.41222 31800.834 31800.834 378.20796 378.20796 Loop time of 17.9213 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.799 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 | 17.844 | 17.844 | 17.844 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 0.06 Output | 2.134e-05 | 2.134e-05 | 2.134e-05 | 0.0 | 0.00 Modify | 0.061394 | 0.061394 | 0.061394 | 0.0 | 0.34 Other | | 0.00478 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454967632363, Press = 1.10405134644253 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17142.531 -17142.531 -17229.974 -17229.974 338.41222 338.41222 31800.834 31800.834 378.20796 378.20796 88000 -17147.259 -17147.259 -17231.366 -17231.366 325.50324 325.50324 31804.245 31804.245 -250.69043 -250.69043 Loop time of 17.9896 on 1 procs for 1000 steps with 2000 atoms Performance: 4.803 ns/day, 4.997 hours/ns, 55.588 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 | 17.912 | 17.912 | 17.912 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010999 | 0.010999 | 0.010999 | 0.0 | 0.06 Output | 2.1731e-05 | 2.1731e-05 | 2.1731e-05 | 0.0 | 0.00 Modify | 0.061563 | 0.061563 | 0.061563 | 0.0 | 0.34 Other | | 0.004833 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.462950722323, Press = 1.55795683395118 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17147.259 -17147.259 -17231.366 -17231.366 325.50324 325.50324 31804.245 31804.245 -250.69043 -250.69043 89000 -17139.383 -17139.383 -17228.321 -17228.321 344.19902 344.19902 31801.435 31801.435 484.77579 484.77579 Loop time of 17.9167 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.814 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 | 17.839 | 17.839 | 17.839 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011039 | 0.011039 | 0.011039 | 0.0 | 0.06 Output | 2.8433e-05 | 2.8433e-05 | 2.8433e-05 | 0.0 | 0.00 Modify | 0.061391 | 0.061391 | 0.061391 | 0.0 | 0.34 Other | | 0.004805 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.483785403163, Press = 1.37405110921062 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17139.383 -17139.383 -17228.321 -17228.321 344.19902 344.19902 31801.435 31801.435 484.77579 484.77579 90000 -17147.69 -17147.69 -17233.166 -17233.166 330.79954 330.79954 31812.506 31812.506 -1221.4082 -1221.4082 Loop time of 17.929 on 1 procs for 1000 steps with 2000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.776 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 | 17.852 | 17.852 | 17.852 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.06 Output | 2.2112e-05 | 2.2112e-05 | 2.2112e-05 | 0.0 | 0.00 Modify | 0.061363 | 0.061363 | 0.061363 | 0.0 | 0.34 Other | | 0.004778 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.504929868369, Press = 1.18876381931994 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17147.69 -17147.69 -17233.166 -17233.166 330.79954 330.79954 31812.506 31812.506 -1221.4082 -1221.4082 91000 -17147.78 -17147.78 -17235.231 -17235.231 338.4426 338.4426 31799.988 31799.988 -83.761798 -83.761798 Loop time of 17.9329 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.763 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 | 17.856 | 17.856 | 17.856 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010997 | 0.010997 | 0.010997 | 0.0 | 0.06 Output | 2.1601e-05 | 2.1601e-05 | 2.1601e-05 | 0.0 | 0.00 Modify | 0.061366 | 0.061366 | 0.061366 | 0.0 | 0.34 Other | | 0.004794 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.530738628078, Press = 0.739590932135451 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17147.78 -17147.78 -17235.231 -17235.231 338.4426 338.4426 31799.988 31799.988 -83.761798 -83.761798 92000 -17143.395 -17143.395 -17229.765 -17229.765 334.26289 334.26289 31810.899 31810.899 -640.17124 -640.17124 Loop time of 17.9266 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.980 hours/ns, 55.783 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 | 17.849 | 17.849 | 17.849 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011086 | 0.011086 | 0.011086 | 0.0 | 0.06 Output | 2.8603e-05 | 2.8603e-05 | 2.8603e-05 | 0.0 | 0.00 Modify | 0.061436 | 0.061436 | 0.061436 | 0.0 | 0.34 Other | | 0.004817 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.542897069916, Press = 0.346066132655912 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17143.395 -17143.395 -17229.765 -17229.765 334.26289 334.26289 31810.899 31810.899 -640.17124 -640.17124 93000 -17144.382 -17144.382 -17231.212 -17231.212 336.04287 336.04287 31798.399 31798.399 456.69049 456.69049 Loop time of 17.9409 on 1 procs for 1000 steps with 2000 atoms Performance: 4.816 ns/day, 4.984 hours/ns, 55.738 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 | 17.864 | 17.864 | 17.864 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011137 | 0.011137 | 0.011137 | 0.0 | 0.06 Output | 2.1971e-05 | 2.1971e-05 | 2.1971e-05 | 0.0 | 0.00 Modify | 0.061384 | 0.061384 | 0.061384 | 0.0 | 0.34 Other | | 0.004805 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.538126173161, Press = 0.654506701260225 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17144.382 -17144.382 -17231.212 -17231.212 336.04287 336.04287 31798.399 31798.399 456.69049 456.69049 94000 -17146.127 -17146.127 -17233.359 -17233.359 337.59511 337.59511 31816.745 31816.745 -1509.0161 -1509.0161 Loop time of 17.9522 on 1 procs for 1000 steps with 2000 atoms Performance: 4.813 ns/day, 4.987 hours/ns, 55.704 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 | 17.875 | 17.875 | 17.875 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011016 | 0.011016 | 0.011016 | 0.0 | 0.06 Output | 2.1551e-05 | 2.1551e-05 | 2.1551e-05 | 0.0 | 0.00 Modify | 0.0614 | 0.0614 | 0.0614 | 0.0 | 0.34 Other | | 0.004787 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.530569497702, Press = 0.230574550383336 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17146.127 -17146.127 -17233.359 -17233.359 337.59511 337.59511 31816.745 31816.745 -1509.0161 -1509.0161 95000 -17148.088 -17148.088 -17232.245 -17232.245 325.69474 325.69474 31838.979 31838.979 -3786.0511 -3786.0511 Loop time of 17.9444 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.985 hours/ns, 55.728 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 | 17.867 | 17.867 | 17.867 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011035 | 0.011035 | 0.011035 | 0.0 | 0.06 Output | 2.139e-05 | 2.139e-05 | 2.139e-05 | 0.0 | 0.00 Modify | 0.06139 | 0.06139 | 0.06139 | 0.0 | 0.34 Other | | 0.004788 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.526805149136, Press = 0.0664123008302609 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17148.088 -17148.088 -17232.245 -17232.245 325.69474 325.69474 31838.979 31838.979 -3786.0511 -3786.0511 96000 -17146.75 -17146.75 -17234.496 -17234.496 339.58352 339.58352 31819.779 31819.779 -2030.9152 -2030.9152 Loop time of 17.9783 on 1 procs for 1000 steps with 2000 atoms Performance: 4.806 ns/day, 4.994 hours/ns, 55.623 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 | 17.901 | 17.901 | 17.901 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011019 | 0.011019 | 0.011019 | 0.0 | 0.06 Output | 2.9536e-05 | 2.9536e-05 | 2.9536e-05 | 0.0 | 0.00 Modify | 0.061405 | 0.061405 | 0.061405 | 0.0 | 0.34 Other | | 0.004805 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.487840625681, Press = -0.0409645512190198 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17146.75 -17146.75 -17234.496 -17234.496 339.58352 339.58352 31819.779 31819.779 -2030.9152 -2030.9152 97000 -17146.796 -17146.796 -17232.605 -17232.605 332.08965 332.08965 31815.767 31815.767 -1416.9614 -1416.9614 Loop time of 17.9172 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.812 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 | 17.84 | 17.84 | 17.84 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011083 | 0.011083 | 0.011083 | 0.0 | 0.06 Output | 2.1811e-05 | 2.1811e-05 | 2.1811e-05 | 0.0 | 0.00 Modify | 0.061343 | 0.061343 | 0.061343 | 0.0 | 0.34 Other | | 0.00478 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.491012003851, Press = -0.01480570884586 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17146.796 -17146.796 -17232.605 -17232.605 332.08965 332.08965 31815.767 31815.767 -1416.9614 -1416.9614 98000 -17142.608 -17142.608 -17231.499 -17231.499 344.0175 344.0175 31807.687 31807.687 -468.86982 -468.86982 Loop time of 17.9321 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.766 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 | 17.855 | 17.855 | 17.855 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011064 | 0.011064 | 0.011064 | 0.0 | 0.06 Output | 2.17e-05 | 2.17e-05 | 2.17e-05 | 0.0 | 0.00 Modify | 0.061326 | 0.061326 | 0.061326 | 0.0 | 0.34 Other | | 0.004793 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.503148308801, Press = 0.222336683194877 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17142.608 -17142.608 -17231.499 -17231.499 344.0175 344.0175 31807.687 31807.687 -468.86982 -468.86982 99000 -17146.935 -17146.935 -17233.948 -17233.948 336.74659 336.74659 31800.398 31800.398 -46.624445 -46.624445 Loop time of 17.9801 on 1 procs for 1000 steps with 2000 atoms Performance: 4.805 ns/day, 4.994 hours/ns, 55.617 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 | 17.903 | 17.903 | 17.903 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010987 | 0.010987 | 0.010987 | 0.0 | 0.06 Output | 2.7442e-05 | 2.7442e-05 | 2.7442e-05 | 0.0 | 0.00 Modify | 0.061378 | 0.061378 | 0.061378 | 0.0 | 0.34 Other | | 0.004795 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.520000420765, Press = 0.401011187176468 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17146.935 -17146.935 -17233.948 -17233.948 336.74659 336.74659 31800.398 31800.398 -46.624445 -46.624445 100000 -17141.843 -17141.843 -17228.568 -17228.568 335.63431 335.63431 31801.763 31801.763 400.03671 400.03671 Loop time of 17.935 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.982 hours/ns, 55.757 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 | 17.858 | 17.858 | 17.858 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011011 | 0.011011 | 0.011011 | 0.0 | 0.06 Output | 2.1781e-05 | 2.1781e-05 | 2.1781e-05 | 0.0 | 0.00 Modify | 0.061351 | 0.061351 | 0.061351 | 0.0 | 0.34 Other | | 0.004791 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.535601320581, Press = 0.288665502663088 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17141.843 -17141.843 -17228.568 -17228.568 335.63431 335.63431 31801.763 31801.763 400.03671 400.03671 101000 -17147.335 -17147.335 -17231.717 -17231.717 326.56882 326.56882 31786.044 31786.044 1505.5141 1505.5141 Loop time of 17.9288 on 1 procs for 1000 steps with 2000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.776 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 | 17.852 | 17.852 | 17.852 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010983 | 0.010983 | 0.010983 | 0.0 | 0.06 Output | 2.1571e-05 | 2.1571e-05 | 2.1571e-05 | 0.0 | 0.00 Modify | 0.061337 | 0.061337 | 0.061337 | 0.0 | 0.34 Other | | 0.004781 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.54135440201, Press = 0.630693885868875 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17147.335 -17147.335 -17231.717 -17231.717 326.56882 326.56882 31786.044 31786.044 1505.5141 1505.5141 102000 -17142.04 -17142.04 -17228.583 -17228.583 334.93077 334.93077 31790.588 31790.588 1476.4442 1476.4442 Loop time of 17.8901 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.969 hours/ns, 55.897 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.813 | 17.813 | 17.813 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011055 | 0.011055 | 0.011055 | 0.0 | 0.06 Output | 2.8052e-05 | 2.8052e-05 | 2.8052e-05 | 0.0 | 0.00 Modify | 0.061408 | 0.061408 | 0.061408 | 0.0 | 0.34 Other | | 0.004794 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.554163580195, Press = 1.04362964249823 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17142.04 -17142.04 -17228.583 -17228.583 334.93077 334.93077 31790.588 31790.588 1476.4442 1476.4442 103000 -17146.904 -17146.904 -17233.496 -17233.496 335.11704 335.11704 31789.45 31789.45 1061.3792 1061.3792 Loop time of 17.8659 on 1 procs for 1000 steps with 2000 atoms Performance: 4.836 ns/day, 4.963 hours/ns, 55.973 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 | 17.789 | 17.789 | 17.789 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011084 | 0.011084 | 0.011084 | 0.0 | 0.06 Output | 2.2002e-05 | 2.2002e-05 | 2.2002e-05 | 0.0 | 0.00 Modify | 0.061436 | 0.061436 | 0.061436 | 0.0 | 0.34 Other | | 0.004778 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.572535915196, Press = 1.13556159859152 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17146.904 -17146.904 -17233.496 -17233.496 335.11704 335.11704 31789.45 31789.45 1061.3792 1061.3792 104000 -17142.164 -17142.164 -17229.591 -17229.591 338.34907 338.34907 31796.67 31796.67 744.70115 744.70115 Loop time of 17.9347 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.982 hours/ns, 55.758 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 | 17.857 | 17.857 | 17.857 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011045 | 0.011045 | 0.011045 | 0.0 | 0.06 Output | 2.1861e-05 | 2.1861e-05 | 2.1861e-05 | 0.0 | 0.00 Modify | 0.061352 | 0.061352 | 0.061352 | 0.0 | 0.34 Other | | 0.004797 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.577013530993, Press = 1.08012017863438 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17142.164 -17142.164 -17229.591 -17229.591 338.34907 338.34907 31796.67 31796.67 744.70115 744.70115 105000 -17146.077 -17146.077 -17230.374 -17230.374 326.2369 326.2369 31801.508 31801.508 146.06365 146.06365 Loop time of 17.934 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.982 hours/ns, 55.760 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 | 17.857 | 17.857 | 17.857 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010975 | 0.010975 | 0.010975 | 0.0 | 0.06 Output | 2.181e-05 | 2.181e-05 | 2.181e-05 | 0.0 | 0.00 Modify | 0.061382 | 0.061382 | 0.061382 | 0.0 | 0.34 Other | | 0.004793 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.564818175946, Press = 0.724478510365786 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17146.077 -17146.077 -17230.374 -17230.374 326.2369 326.2369 31801.508 31801.508 146.06365 146.06365 106000 -17143.431 -17143.431 -17229.919 -17229.919 334.71714 334.71714 31801.711 31801.711 259.54372 259.54372 Loop time of 17.947 on 1 procs for 1000 steps with 2000 atoms Performance: 4.814 ns/day, 4.985 hours/ns, 55.720 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 | 17.87 | 17.87 | 17.87 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010993 | 0.010993 | 0.010993 | 0.0 | 0.06 Output | 3.0257e-05 | 3.0257e-05 | 3.0257e-05 | 0.0 | 0.00 Modify | 0.061357 | 0.061357 | 0.061357 | 0.0 | 0.34 Other | | 0.004793 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.54494848723, Press = 0.634612814274282 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17143.431 -17143.431 -17229.919 -17229.919 334.71714 334.71714 31801.711 31801.711 259.54372 259.54372 107000 -17152.073 -17152.073 -17235.28 -17235.28 322.02263 322.02263 31801.986 31801.986 -505.2287 -505.2287 Loop time of 17.922 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.797 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 | 17.845 | 17.845 | 17.845 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01107 | 0.01107 | 0.01107 | 0.0 | 0.06 Output | 2.18e-05 | 2.18e-05 | 2.18e-05 | 0.0 | 0.00 Modify | 0.0613 | 0.0613 | 0.0613 | 0.0 | 0.34 Other | | 0.004795 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.523498059825, Press = 0.231212526112179 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17152.073 -17152.073 -17235.28 -17235.28 322.02263 322.02263 31801.986 31801.986 -505.2287 -505.2287 108000 -17143.733 -17143.733 -17230.882 -17230.882 337.27214 337.27214 31826.808 31826.808 -2204.0264 -2204.0264 Loop time of 17.9056 on 1 procs for 1000 steps with 2000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.849 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 | 17.828 | 17.828 | 17.828 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.06 Output | 2.1701e-05 | 2.1701e-05 | 2.1701e-05 | 0.0 | 0.00 Modify | 0.061366 | 0.061366 | 0.061366 | 0.0 | 0.34 Other | | 0.004792 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.504560713042, Press = -0.346133889498502 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17143.733 -17143.733 -17230.882 -17230.882 337.27214 337.27214 31826.808 31826.808 -2204.0264 -2204.0264 109000 -17145.063 -17145.063 -17229.299 -17229.299 326.00303 326.00303 31839.085 31839.085 -3355.3726 -3355.3726 Loop time of 17.9201 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.803 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 | 17.843 | 17.843 | 17.843 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0111 | 0.0111 | 0.0111 | 0.0 | 0.06 Output | 2.8052e-05 | 2.8052e-05 | 2.8052e-05 | 0.0 | 0.00 Modify | 0.061406 | 0.061406 | 0.061406 | 0.0 | 0.34 Other | | 0.0048 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.507719555115, Press = -0.262419315368311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17145.063 -17145.063 -17229.299 -17229.299 326.00303 326.00303 31839.085 31839.085 -3355.3726 -3355.3726 110000 -17144.725 -17144.725 -17229.291 -17229.291 327.28165 327.28165 31823.023 31823.023 -1826.2746 -1826.2746 Loop time of 17.9211 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.800 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 | 17.844 | 17.844 | 17.844 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011007 | 0.011007 | 0.011007 | 0.0 | 0.06 Output | 2.2111e-05 | 2.2111e-05 | 2.2111e-05 | 0.0 | 0.00 Modify | 0.061395 | 0.061395 | 0.061395 | 0.0 | 0.34 Other | | 0.004798 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.535697408839, Press = -0.0743887511722768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17144.725 -17144.725 -17229.291 -17229.291 327.28165 327.28165 31823.023 31823.023 -1826.2746 -1826.2746 111000 -17147.8 -17147.8 -17231.366 -17231.366 323.40837 323.40837 31802.983 31802.983 -178.44827 -178.44827 Loop time of 17.9042 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.853 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 | 17.827 | 17.827 | 17.827 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011035 | 0.011035 | 0.011035 | 0.0 | 0.06 Output | 2.1751e-05 | 2.1751e-05 | 2.1751e-05 | 0.0 | 0.00 Modify | 0.06136 | 0.06136 | 0.06136 | 0.0 | 0.34 Other | | 0.004772 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.551336497388, Press = 0.135489647431911 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17147.8 -17147.8 -17231.366 -17231.366 323.40837 323.40837 31802.983 31802.983 -178.44827 -178.44827 112000 -17148.15 -17148.15 -17232.035 -17232.035 324.64217 324.64217 31794.148 31794.148 698.31387 698.31387 Loop time of 17.9667 on 1 procs for 1000 steps with 2000 atoms Performance: 4.809 ns/day, 4.991 hours/ns, 55.659 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 | 17.889 | 17.889 | 17.889 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011082 | 0.011082 | 0.011082 | 0.0 | 0.06 Output | 2.7903e-05 | 2.7903e-05 | 2.7903e-05 | 0.0 | 0.00 Modify | 0.061411 | 0.061411 | 0.061411 | 0.0 | 0.34 Other | | 0.004797 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.563999978873, Press = 0.217495234997796 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17148.15 -17148.15 -17232.035 -17232.035 324.64217 324.64217 31794.148 31794.148 698.31387 698.31387 113000 -17144.91 -17144.91 -17230.864 -17230.864 332.64884 332.64884 31776.118 31776.118 2595.9726 2595.9726 Loop time of 17.9072 on 1 procs for 1000 steps with 2000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.843 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 | 17.83 | 17.83 | 17.83 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010994 | 0.010994 | 0.010994 | 0.0 | 0.06 Output | 2.1871e-05 | 2.1871e-05 | 2.1871e-05 | 0.0 | 0.00 Modify | 0.061377 | 0.061377 | 0.061377 | 0.0 | 0.34 Other | | 0.004804 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.536623115876, Press = -0.0244891515366828 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17144.91 -17144.91 -17230.864 -17230.864 332.64884 332.64884 31776.118 31776.118 2595.9726 2595.9726 114000 -17150.995 -17150.995 -17234.812 -17234.812 324.37799 324.37799 31752.741 31752.741 4391.8431 4391.8431 Loop time of 17.9074 on 1 procs for 1000 steps with 2000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.843 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.83 | 17.83 | 17.83 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011065 | 0.011065 | 0.011065 | 0.0 | 0.06 Output | 4.2429e-05 | 4.2429e-05 | 4.2429e-05 | 0.0 | 0.00 Modify | 0.061325 | 0.061325 | 0.061325 | 0.0 | 0.34 Other | | 0.004799 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.51358875789, Press = -0.128682387711761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17150.995 -17150.995 -17234.812 -17234.812 324.37799 324.37799 31752.741 31752.741 4391.8431 4391.8431 115000 -17145.084 -17145.084 -17229.859 -17229.859 328.08661 328.08661 31787.204 31787.204 1655.5066 1655.5066 Loop time of 17.926 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.785 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 | 17.849 | 17.849 | 17.849 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01101 | 0.01101 | 0.01101 | 0.0 | 0.06 Output | 2.16e-05 | 2.16e-05 | 2.16e-05 | 0.0 | 0.00 Modify | 0.061395 | 0.061395 | 0.061395 | 0.0 | 0.34 Other | | 0.004784 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.497660018787, Press = 0.226097552372876 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17145.084 -17145.084 -17229.859 -17229.859 328.08661 328.08661 31787.204 31787.204 1655.5066 1655.5066 116000 -17149.918 -17149.918 -17236.618 -17236.618 335.53612 335.53612 31778.319 31778.319 1749.8512 1749.8512 Loop time of 17.9047 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.974 hours/ns, 55.851 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 | 17.827 | 17.827 | 17.827 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010993 | 0.010993 | 0.010993 | 0.0 | 0.06 Output | 3.0126e-05 | 3.0126e-05 | 3.0126e-05 | 0.0 | 0.00 Modify | 0.061406 | 0.061406 | 0.061406 | 0.0 | 0.34 Other | | 0.004813 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.469794125265, Press = 0.352575298234988 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17149.918 -17149.918 -17236.618 -17236.618 335.53612 335.53612 31778.319 31778.319 1749.8512 1749.8512 117000 -17144.482 -17144.482 -17231.784 -17231.784 337.86832 337.86832 31778.109 31778.109 2333.6094 2333.6094 Loop time of 17.9724 on 1 procs for 1000 steps with 2000 atoms Performance: 4.807 ns/day, 4.992 hours/ns, 55.641 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 | 17.895 | 17.895 | 17.895 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011014 | 0.011014 | 0.011014 | 0.0 | 0.06 Output | 2.1541e-05 | 2.1541e-05 | 2.1541e-05 | 0.0 | 0.00 Modify | 0.061331 | 0.061331 | 0.061331 | 0.0 | 0.34 Other | | 0.0048 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.457286504601, Press = 0.513172104205846 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17144.482 -17144.482 -17231.784 -17231.784 337.86832 337.86832 31778.109 31778.109 2333.6094 2333.6094 118000 -17147.253 -17147.253 -17230.681 -17230.681 322.87518 322.87518 31762.922 31762.922 3785.2611 3785.2611 Loop time of 17.9398 on 1 procs for 1000 steps with 2000 atoms Performance: 4.816 ns/day, 4.983 hours/ns, 55.742 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 | 17.863 | 17.863 | 17.863 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011047 | 0.011047 | 0.011047 | 0.0 | 0.06 Output | 2.1721e-05 | 2.1721e-05 | 2.1721e-05 | 0.0 | 0.00 Modify | 0.061348 | 0.061348 | 0.061348 | 0.0 | 0.34 Other | | 0.004784 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.471892738547, Press = 0.734930915239863 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17147.253 -17147.253 -17230.681 -17230.681 322.87518 322.87518 31762.922 31762.922 3785.2611 3785.2611 119000 -17143.35 -17143.35 -17230.707 -17230.707 338.08146 338.08146 31750.622 31750.622 5140.634 5140.634 Loop time of 17.9657 on 1 procs for 1000 steps with 2000 atoms Performance: 4.809 ns/day, 4.990 hours/ns, 55.661 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 | 17.889 | 17.889 | 17.889 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011033 | 0.011033 | 0.011033 | 0.0 | 0.06 Output | 2.8203e-05 | 2.8203e-05 | 2.8203e-05 | 0.0 | 0.00 Modify | 0.061381 | 0.061381 | 0.061381 | 0.0 | 0.34 Other | | 0.004772 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.488402406035, Press = 1.09340744286672 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17143.35 -17143.35 -17230.707 -17230.707 338.08146 338.08146 31750.622 31750.622 5140.634 5140.634 120000 -17148.722 -17148.722 -17232.586 -17232.586 324.56213 324.56213 31770.224 31770.224 2925.248 2925.248 Loop time of 17.9642 on 1 procs for 1000 steps with 2000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.666 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 | 17.887 | 17.887 | 17.887 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010979 | 0.010979 | 0.010979 | 0.0 | 0.06 Output | 2.1841e-05 | 2.1841e-05 | 2.1841e-05 | 0.0 | 0.00 Modify | 0.06137 | 0.06137 | 0.06137 | 0.0 | 0.34 Other | | 0.004769 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498190843821, Press = 0.832474624354343 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17148.722 -17148.722 -17232.586 -17232.586 324.56213 324.56213 31770.224 31770.224 2925.248 2925.248 121000 -17141.453 -17141.453 -17229.1 -17229.1 339.20261 339.20261 31783.811 31783.811 2220.8755 2220.8755 Loop time of 17.9349 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.982 hours/ns, 55.757 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 | 17.858 | 17.858 | 17.858 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010994 | 0.010994 | 0.010994 | 0.0 | 0.06 Output | 2.2041e-05 | 2.2041e-05 | 2.2041e-05 | 0.0 | 0.00 Modify | 0.06135 | 0.06135 | 0.06135 | 0.0 | 0.34 Other | | 0.004792 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.507207948109, Press = 0.876981051270783 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17141.453 -17141.453 -17229.1 -17229.1 339.20261 339.20261 31783.811 31783.811 2220.8755 2220.8755 122000 -17147.174 -17147.174 -17234.058 -17234.058 336.25152 336.25152 31798.097 31798.097 197.89751 197.89751 Loop time of 17.9457 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.985 hours/ns, 55.724 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 | 17.868 | 17.868 | 17.868 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010997 | 0.010997 | 0.010997 | 0.0 | 0.06 Output | 2.7371e-05 | 2.7371e-05 | 2.7371e-05 | 0.0 | 0.00 Modify | 0.061442 | 0.061442 | 0.061442 | 0.0 | 0.34 Other | | 0.004803 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.520739994046, Press = 0.765912584106001 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17147.174 -17147.174 -17234.058 -17234.058 336.25152 336.25152 31798.097 31798.097 197.89751 197.89751 123000 -17141.68 -17141.68 -17230.377 -17230.377 343.26594 343.26594 31790.48 31790.48 1418.499 1418.499 Loop time of 17.9459 on 1 procs for 1000 steps with 2000 atoms Performance: 4.814 ns/day, 4.985 hours/ns, 55.723 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 | 17.869 | 17.869 | 17.869 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010996 | 0.010996 | 0.010996 | 0.0 | 0.06 Output | 2.2092e-05 | 2.2092e-05 | 2.2092e-05 | 0.0 | 0.00 Modify | 0.061341 | 0.061341 | 0.061341 | 0.0 | 0.34 Other | | 0.004794 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.53747636987, Press = 0.729462434696661 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17141.68 -17141.68 -17230.377 -17230.377 343.26594 343.26594 31790.48 31790.48 1418.499 1418.499 124000 -17146.047 -17146.047 -17231.845 -17231.845 332.0485 332.0485 31791.419 31791.419 1049.066 1049.066 Loop time of 17.9632 on 1 procs for 1000 steps with 2000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.669 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 | 17.886 | 17.886 | 17.886 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011018 | 0.011018 | 0.011018 | 0.0 | 0.06 Output | 2.1851e-05 | 2.1851e-05 | 2.1851e-05 | 0.0 | 0.00 Modify | 0.061439 | 0.061439 | 0.061439 | 0.0 | 0.34 Other | | 0.004774 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.530302729672, Press = 1.21405740454975 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17146.047 -17146.047 -17231.845 -17231.845 332.0485 332.0485 31791.419 31791.419 1049.066 1049.066 125000 -17150.536 -17150.536 -17235.484 -17235.484 328.75909 328.75909 31800.608 31800.608 -296.6012 -296.6012 Loop time of 17.9793 on 1 procs for 1000 steps with 2000 atoms Performance: 4.806 ns/day, 4.994 hours/ns, 55.620 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 | 17.902 | 17.902 | 17.902 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011062 | 0.011062 | 0.011062 | 0.0 | 0.06 Output | 2.1571e-05 | 2.1571e-05 | 2.1571e-05 | 0.0 | 0.00 Modify | 0.061382 | 0.061382 | 0.061382 | 0.0 | 0.34 Other | | 0.004773 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.5189468074, Press = 1.0145187196753 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17150.536 -17150.536 -17235.484 -17235.484 328.75909 328.75909 31800.608 31800.608 -296.6012 -296.6012 126000 -17144.891 -17144.891 -17232.54 -17232.54 339.21338 339.21338 31791.343 31791.343 1116.3613 1116.3613 Loop time of 17.9207 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.801 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 | 17.843 | 17.843 | 17.843 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011045 | 0.011045 | 0.011045 | 0.0 | 0.06 Output | 3.0226e-05 | 3.0226e-05 | 3.0226e-05 | 0.0 | 0.00 Modify | 0.061359 | 0.061359 | 0.061359 | 0.0 | 0.34 Other | | 0.004787 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498675534556, Press = 0.800774194787644 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17144.891 -17144.891 -17232.54 -17232.54 339.21338 339.21338 31791.343 31791.343 1116.3613 1116.3613 127000 -17149.044 -17149.044 -17235.429 -17235.429 334.31907 334.31907 31784.325 31784.325 1369.4434 1369.4434 Loop time of 17.9404 on 1 procs for 1000 steps with 2000 atoms Performance: 4.816 ns/day, 4.983 hours/ns, 55.740 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 | 17.863 | 17.863 | 17.863 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011013 | 0.011013 | 0.011013 | 0.0 | 0.06 Output | 2.162e-05 | 2.162e-05 | 2.162e-05 | 0.0 | 0.00 Modify | 0.061376 | 0.061376 | 0.061376 | 0.0 | 0.34 Other | | 0.004788 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.477748069646, Press = 0.646512634986616 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17149.044 -17149.044 -17235.429 -17235.429 334.31907 334.31907 31784.325 31784.325 1369.4434 1369.4434 128000 -17145.274 -17145.274 -17232.854 -17232.854 338.94329 338.94329 31789.81 31789.81 1065.0033 1065.0033 Loop time of 17.9415 on 1 procs for 1000 steps with 2000 atoms Performance: 4.816 ns/day, 4.984 hours/ns, 55.737 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 | 17.864 | 17.864 | 17.864 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010975 | 0.010975 | 0.010975 | 0.0 | 0.06 Output | 2.1631e-05 | 2.1631e-05 | 2.1631e-05 | 0.0 | 0.00 Modify | 0.061363 | 0.061363 | 0.061363 | 0.0 | 0.34 Other | | 0.004796 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.451304900155, Press = 0.616073676414954 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -17145.274 -17145.274 -17232.854 -17232.854 338.94329 338.94329 31789.81 31789.81 1065.0033 1065.0033 129000 -17150.917 -17150.917 -17235.474 -17235.474 327.24421 327.24421 31768.374 31768.374 2878.9129 2878.9129 Loop time of 17.9294 on 1 procs for 1000 steps with 2000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.774 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 | 17.852 | 17.852 | 17.852 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011107 | 0.011107 | 0.011107 | 0.0 | 0.06 Output | 2.9675e-05 | 2.9675e-05 | 2.9675e-05 | 0.0 | 0.00 Modify | 0.061393 | 0.061393 | 0.061393 | 0.0 | 0.34 Other | | 0.004798 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.443596338585, Press = 0.554350124803863 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -17150.917 -17150.917 -17235.474 -17235.474 327.24421 327.24421 31768.374 31768.374 2878.9129 2878.9129 130000 -17143.113 -17143.113 -17232.578 -17232.578 346.23606 346.23606 31761.021 31761.021 4033.8753 4033.8753 Loop time of 17.9742 on 1 procs for 1000 steps with 2000 atoms Performance: 4.807 ns/day, 4.993 hours/ns, 55.635 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 | 17.897 | 17.897 | 17.897 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011029 | 0.011029 | 0.011029 | 0.0 | 0.06 Output | 2.1881e-05 | 2.1881e-05 | 2.1881e-05 | 0.0 | 0.00 Modify | 0.061464 | 0.061464 | 0.061464 | 0.0 | 0.34 Other | | 0.004781 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420143253631, Press = 0.548582180250657 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -17143.113 -17143.113 -17232.578 -17232.578 346.23606 346.23606 31761.021 31761.021 4033.8753 4033.8753 131000 -17145.053 -17145.053 -17232.467 -17232.467 338.30042 338.30042 31759.59 31759.59 4057.2544 4057.2544 Loop time of 17.9179 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.810 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 | 17.841 | 17.841 | 17.841 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011003 | 0.011003 | 0.011003 | 0.0 | 0.06 Output | 2.1461e-05 | 2.1461e-05 | 2.1461e-05 | 0.0 | 0.00 Modify | 0.061361 | 0.061361 | 0.061361 | 0.0 | 0.34 Other | | 0.004782 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429516981215, Press = 0.626477938439433 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -17145.053 -17145.053 -17232.467 -17232.467 338.30042 338.30042 31759.59 31759.59 4057.2544 4057.2544 132000 -17144.877 -17144.877 -17232.765 -17232.765 340.13514 340.13514 31782.273 31782.273 1923.3377 1923.3377 Loop time of 17.9035 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.855 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 | 17.826 | 17.826 | 17.826 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011007 | 0.011007 | 0.011007 | 0.0 | 0.06 Output | 2.6499e-05 | 2.6499e-05 | 2.6499e-05 | 0.0 | 0.00 Modify | 0.061339 | 0.061339 | 0.061339 | 0.0 | 0.34 Other | | 0.004794 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420588768432, Press = 0.576719592263078 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -17144.877 -17144.877 -17232.765 -17232.765 340.13514 340.13514 31782.273 31782.273 1923.3377 1923.3377 133000 -17149.13 -17149.13 -17232.907 -17232.907 324.22443 324.22443 31789.455 31789.455 1019.3902 1019.3902 Loop time of 17.9485 on 1 procs for 1000 steps with 2000 atoms Performance: 4.814 ns/day, 4.986 hours/ns, 55.715 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 | 17.871 | 17.871 | 17.871 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 0.06 Output | 2.2111e-05 | 2.2111e-05 | 2.2111e-05 | 0.0 | 0.00 Modify | 0.061321 | 0.061321 | 0.061321 | 0.0 | 0.34 Other | | 0.004783 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425708800739, Press = 0.581430284409606 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -17149.13 -17149.13 -17232.907 -17232.907 324.22443 324.22443 31789.455 31789.455 1019.3902 1019.3902 134000 -17145.499 -17145.499 -17232.53 -17232.53 336.82098 336.82098 31807.088 31807.088 -570.08655 -570.08655 Loop time of 17.9531 on 1 procs for 1000 steps with 2000 atoms Performance: 4.813 ns/day, 4.987 hours/ns, 55.701 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 | 17.876 | 17.876 | 17.876 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011047 | 0.011047 | 0.011047 | 0.0 | 0.06 Output | 2.1741e-05 | 2.1741e-05 | 2.1741e-05 | 0.0 | 0.00 Modify | 0.061385 | 0.061385 | 0.061385 | 0.0 | 0.34 Other | | 0.004782 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.402852182072, Press = 0.622588448088419 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -17145.499 -17145.499 -17232.53 -17232.53 336.82098 336.82098 31807.088 31807.088 -570.08655 -570.08655 135000 -17148.661 -17148.661 -17234.19 -17234.19 331.00619 331.00619 31787.181 31787.181 1169.7881 1169.7881 Loop time of 17.8963 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.877 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 | 17.819 | 17.819 | 17.819 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011043 | 0.011043 | 0.011043 | 0.0 | 0.06 Output | 2.162e-05 | 2.162e-05 | 2.162e-05 | 0.0 | 0.00 Modify | 0.06133 | 0.06133 | 0.06133 | 0.0 | 0.34 Other | | 0.004809 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.39468779598, Press = 0.761080026450612 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -17148.661 -17148.661 -17234.19 -17234.19 331.00619 331.00619 31787.181 31787.181 1169.7881 1169.7881 136000 -17140.401 -17140.401 -17228.258 -17228.258 340.01602 340.01602 31776.249 31776.249 3026.5404 3026.5404 Loop time of 17.8592 on 1 procs for 1000 steps with 2000 atoms Performance: 4.838 ns/day, 4.961 hours/ns, 55.994 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 | 17.782 | 17.782 | 17.782 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011024 | 0.011024 | 0.011024 | 0.0 | 0.06 Output | 2.9385e-05 | 2.9385e-05 | 2.9385e-05 | 0.0 | 0.00 Modify | 0.061396 | 0.061396 | 0.061396 | 0.0 | 0.34 Other | | 0.004792 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.399237752156, Press = 1.04415978915507 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -17140.401 -17140.401 -17228.258 -17228.258 340.01602 340.01602 31776.249 31776.249 3026.5404 3026.5404 137000 -17147.285 -17147.285 -17235.247 -17235.247 340.42398 340.42398 31799.097 31799.097 41.338638 41.338638 Loop time of 17.9479 on 1 procs for 1000 steps with 2000 atoms Performance: 4.814 ns/day, 4.986 hours/ns, 55.717 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 | 17.871 | 17.871 | 17.871 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01104 | 0.01104 | 0.01104 | 0.0 | 0.06 Output | 2.153e-05 | 2.153e-05 | 2.153e-05 | 0.0 | 0.00 Modify | 0.061356 | 0.061356 | 0.061356 | 0.0 | 0.34 Other | | 0.004782 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.41416203521, Press = 0.909320299061146 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -17147.285 -17147.285 -17235.247 -17235.247 340.42398 340.42398 31799.097 31799.097 41.338638 41.338638 138000 -17142.308 -17142.308 -17230.533 -17230.533 341.44154 341.44154 31802.713 31802.713 188.35076 188.35076 Loop time of 17.9151 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.819 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 | 17.838 | 17.838 | 17.838 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011062 | 0.011062 | 0.011062 | 0.0 | 0.06 Output | 2.1611e-05 | 2.1611e-05 | 2.1611e-05 | 0.0 | 0.00 Modify | 0.061377 | 0.061377 | 0.061377 | 0.0 | 0.34 Other | | 0.004792 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430562075281, Press = 0.566216560939959 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -17142.308 -17142.308 -17230.533 -17230.533 341.44154 341.44154 31802.713 31802.713 188.35076 188.35076 139000 -17144.26 -17144.26 -17231.322 -17231.322 336.93817 336.93817 31806.925 31806.925 -371.56958 -371.56958 Loop time of 17.8808 on 1 procs for 1000 steps with 2000 atoms Performance: 4.832 ns/day, 4.967 hours/ns, 55.926 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 | 17.804 | 17.804 | 17.804 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011013 | 0.011013 | 0.011013 | 0.0 | 0.06 Output | 2.7421e-05 | 2.7421e-05 | 2.7421e-05 | 0.0 | 0.00 Modify | 0.061371 | 0.061371 | 0.061371 | 0.0 | 0.34 Other | | 0.0048 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422623760262, Press = 0.480478456321141 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -17144.26 -17144.26 -17231.322 -17231.322 336.93817 336.93817 31806.925 31806.925 -371.56958 -371.56958 140000 -17141.817 -17141.817 -17230.566 -17230.566 343.46801 343.46801 31829.38 31829.38 -2425.9784 -2425.9784 Loop time of 17.8922 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.890 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 | 17.815 | 17.815 | 17.815 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011009 | 0.011009 | 0.011009 | 0.0 | 0.06 Output | 2.2081e-05 | 2.2081e-05 | 2.2081e-05 | 0.0 | 0.00 Modify | 0.061407 | 0.061407 | 0.061407 | 0.0 | 0.34 Other | | 0.004806 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430493956625, Press = 0.578790614090891 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -17141.817 -17141.817 -17230.566 -17230.566 343.46801 343.46801 31829.38 31829.38 -2425.9784 -2425.9784 141000 -17146.715 -17146.715 -17231.734 -17231.734 329.02956 329.02956 31840.475 31840.475 -3814.115 -3814.115 Loop time of 17.9187 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.808 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 | 17.841 | 17.841 | 17.841 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011056 | 0.011056 | 0.011056 | 0.0 | 0.06 Output | 2.169e-05 | 2.169e-05 | 2.169e-05 | 0.0 | 0.00 Modify | 0.06137 | 0.06137 | 0.06137 | 0.0 | 0.34 Other | | 0.004792 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.450807390114, Press = 0.547457652227116 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -17146.715 -17146.715 -17231.734 -17231.734 329.02956 329.02956 31840.475 31840.475 -3814.115 -3814.115 142000 -17143.523 -17143.523 -17230.327 -17230.327 335.93696 335.93696 31827.074 31827.074 -2305.0837 -2305.0837 Loop time of 17.894 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.885 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.817 | 17.817 | 17.817 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011042 | 0.011042 | 0.011042 | 0.0 | 0.06 Output | 2.155e-05 | 2.155e-05 | 2.155e-05 | 0.0 | 0.00 Modify | 0.061347 | 0.061347 | 0.061347 | 0.0 | 0.34 Other | | 0.004798 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.450877927524, Press = 0.491963346470696 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -17143.523 -17143.523 -17230.327 -17230.327 335.93696 335.93696 31827.074 31827.074 -2305.0837 -2305.0837 143000 -17147.826 -17147.826 -17233.896 -17233.896 333.10071 333.10071 31819.804 31819.804 -2041.7916 -2041.7916 Loop time of 17.9421 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.984 hours/ns, 55.735 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 | 17.865 | 17.865 | 17.865 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011012 | 0.011012 | 0.011012 | 0.0 | 0.06 Output | 3.0007e-05 | 3.0007e-05 | 3.0007e-05 | 0.0 | 0.00 Modify | 0.061403 | 0.061403 | 0.061403 | 0.0 | 0.34 Other | | 0.004798 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.457659803009, Press = 0.36197765881013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -17147.826 -17147.826 -17233.896 -17233.896 333.10071 333.10071 31819.804 31819.804 -2041.7916 -2041.7916 144000 -17143.07 -17143.07 -17228.324 -17228.324 329.94224 329.94224 31837.834 31837.834 -3206.2809 -3206.2809 Loop time of 17.938 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.983 hours/ns, 55.747 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 | 17.861 | 17.861 | 17.861 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010932 | 0.010932 | 0.010932 | 0.0 | 0.06 Output | 2.2442e-05 | 2.2442e-05 | 2.2442e-05 | 0.0 | 0.00 Modify | 0.061343 | 0.061343 | 0.061343 | 0.0 | 0.34 Other | | 0.004742 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465687079484, Press = 0.109061623472616 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -17143.07 -17143.07 -17228.324 -17228.324 329.94224 329.94224 31837.834 31837.834 -3206.2809 -3206.2809 145000 -17147.993 -17147.993 -17232.651 -17232.651 327.63292 327.63292 31830.494 31830.494 -2954.3466 -2954.3466 Loop time of 17.8976 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.873 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 | 17.821 | 17.821 | 17.821 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010935 | 0.010935 | 0.010935 | 0.0 | 0.06 Output | 2.1571e-05 | 2.1571e-05 | 2.1571e-05 | 0.0 | 0.00 Modify | 0.061299 | 0.061299 | 0.061299 | 0.0 | 0.34 Other | | 0.004755 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.473972727105, Press = 0.182001967569649 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -17147.993 -17147.993 -17232.651 -17232.651 327.63292 327.63292 31830.494 31830.494 -2954.3466 -2954.3466 146000 -17145.217 -17145.217 -17229.28 -17229.28 325.33071 325.33071 31828.888 31828.888 -2438.6585 -2438.6585 Loop time of 17.8978 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.873 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 | 17.821 | 17.821 | 17.821 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011057 | 0.011057 | 0.011057 | 0.0 | 0.06 Output | 3.0196e-05 | 3.0196e-05 | 3.0196e-05 | 0.0 | 0.00 Modify | 0.06138 | 0.06138 | 0.06138 | 0.0 | 0.34 Other | | 0.004775 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.492820113975, Press = -0.0143888215354151 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -17145.217 -17145.217 -17229.28 -17229.28 325.33071 325.33071 31828.888 31828.888 -2438.6585 -2438.6585 147000 -17146.966 -17146.966 -17232.785 -17232.785 332.12645 332.12645 31828.864 31828.864 -2775.578 -2775.578 Loop time of 17.9081 on 1 procs for 1000 steps with 2000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.841 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 | 17.831 | 17.831 | 17.831 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01095 | 0.01095 | 0.01095 | 0.0 | 0.06 Output | 2.142e-05 | 2.142e-05 | 2.142e-05 | 0.0 | 0.00 Modify | 0.061323 | 0.061323 | 0.061323 | 0.0 | 0.34 Other | | 0.00476 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.509791000174, Press = 0.0907671308379221 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -17146.966 -17146.966 -17232.785 -17232.785 332.12645 332.12645 31828.864 31828.864 -2775.578 -2775.578 148000 -17147.975 -17147.975 -17234.164 -17234.164 333.56142 333.56142 31805.367 31805.367 -644.10494 -644.10494 Loop time of 17.9091 on 1 procs for 1000 steps with 2000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.837 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 | 17.832 | 17.832 | 17.832 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011061 | 0.011061 | 0.011061 | 0.0 | 0.06 Output | 2.146e-05 | 2.146e-05 | 2.146e-05 | 0.0 | 0.00 Modify | 0.061289 | 0.061289 | 0.061289 | 0.0 | 0.34 Other | | 0.004747 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.521098139049, Press = 0.231053215972893 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -17147.975 -17147.975 -17234.164 -17234.164 333.56142 333.56142 31805.367 31805.367 -644.10494 -644.10494 149000 -17139.548 -17139.548 -17225.85 -17225.85 333.99976 333.99976 31802.707 31802.707 626.55766 626.55766 Loop time of 17.9284 on 1 procs for 1000 steps with 2000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.777 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 | 17.851 | 17.851 | 17.851 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011062 | 0.011062 | 0.011062 | 0.0 | 0.06 Output | 2.7071e-05 | 2.7071e-05 | 2.7071e-05 | 0.0 | 0.00 Modify | 0.061331 | 0.061331 | 0.061331 | 0.0 | 0.34 Other | | 0.004756 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.532026111952, Press = 0.375227371518053 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -17139.548 -17139.548 -17225.85 -17225.85 333.99976 333.99976 31802.707 31802.707 626.55766 626.55766 150000 -17146.753 -17146.753 -17233.381 -17233.381 335.25844 335.25844 31822.839 31822.839 -2251.9947 -2251.9947 Loop time of 17.9349 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.982 hours/ns, 55.757 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 | 17.858 | 17.858 | 17.858 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010957 | 0.010957 | 0.010957 | 0.0 | 0.06 Output | 2.2052e-05 | 2.2052e-05 | 2.2052e-05 | 0.0 | 0.00 Modify | 0.061272 | 0.061272 | 0.061272 | 0.0 | 0.34 Other | | 0.004745 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.542144215134, Press = 0.292210190251916 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -17146.753 -17146.753 -17233.381 -17233.381 335.25844 335.25844 31822.839 31822.839 -2251.9947 -2251.9947 151000 -17145.311 -17145.311 -17230.679 -17230.679 330.38094 330.38094 31843.509 31843.509 -4039.6639 -4039.6639 Loop time of 17.9313 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.769 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 | 17.854 | 17.854 | 17.854 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010929 | 0.010929 | 0.010929 | 0.0 | 0.06 Output | 2.1711e-05 | 2.1711e-05 | 2.1711e-05 | 0.0 | 0.00 Modify | 0.061341 | 0.061341 | 0.061341 | 0.0 | 0.34 Other | | 0.004743 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.54997481925, Press = -0.0420313845480416 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -17145.311 -17145.311 -17230.679 -17230.679 330.38094 330.38094 31843.509 31843.509 -4039.6639 -4039.6639 152000 -17144.441 -17144.441 -17231.94 -17231.94 338.63043 338.63043 31857.269 31857.269 -5307.1336 -5307.1336 Loop time of 17.9175 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.811 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 | 17.84 | 17.84 | 17.84 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010985 | 0.010985 | 0.010985 | 0.0 | 0.06 Output | 2.1661e-05 | 2.1661e-05 | 2.1661e-05 | 0.0 | 0.00 Modify | 0.061268 | 0.061268 | 0.061268 | 0.0 | 0.34 Other | | 0.004756 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.558230607039, Press = -0.0233147750926316 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -17144.441 -17144.441 -17231.94 -17231.94 338.63043 338.63043 31857.269 31857.269 -5307.1336 -5307.1336 153000 -17147.87 -17147.87 -17234.67 -17234.67 335.92604 335.92604 31830.569 31830.569 -3151.8219 -3151.8219 Loop time of 17.943 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.984 hours/ns, 55.732 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 | 17.866 | 17.866 | 17.866 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010952 | 0.010952 | 0.010952 | 0.0 | 0.06 Output | 2.9085e-05 | 2.9085e-05 | 2.9085e-05 | 0.0 | 0.00 Modify | 0.061293 | 0.061293 | 0.061293 | 0.0 | 0.34 Other | | 0.004769 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.56366189864, Press = 0.338184525933546 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -17147.87 -17147.87 -17234.67 -17234.67 335.92604 335.92604 31830.569 31830.569 -3151.8219 -3151.8219 154000 -17146.434 -17146.434 -17230.487 -17230.487 325.29417 325.29417 31832.776 31832.776 -2968.401 -2968.401 Loop time of 17.9275 on 1 procs for 1000 steps with 2000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.780 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 | 17.85 | 17.85 | 17.85 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011036 | 0.011036 | 0.011036 | 0.0 | 0.06 Output | 2.146e-05 | 2.146e-05 | 2.146e-05 | 0.0 | 0.00 Modify | 0.061299 | 0.061299 | 0.061299 | 0.0 | 0.34 Other | | 0.004745 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.545990302694, Press = 0.178332670511764 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -17146.434 -17146.434 -17230.487 -17230.487 325.29417 325.29417 31832.776 31832.776 -2968.401 -2968.401 155000 -17148.551 -17148.551 -17232.453 -17232.453 324.70917 324.70917 31817.178 31817.178 -1588.5419 -1588.5419 Loop time of 17.9141 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.822 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 | 17.837 | 17.837 | 17.837 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010919 | 0.010919 | 0.010919 | 0.0 | 0.06 Output | 2.149e-05 | 2.149e-05 | 2.149e-05 | 0.0 | 0.00 Modify | 0.061295 | 0.061295 | 0.061295 | 0.0 | 0.34 Other | | 0.00475 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.538141730462, Press = 0.248242615400448 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -17148.551 -17148.551 -17232.453 -17232.453 324.70917 324.70917 31817.178 31817.178 -1588.5419 -1588.5419 156000 -17141.846 -17141.846 -17229.413 -17229.413 338.89495 338.89495 31817.343 31817.343 -1254.7242 -1254.7242 Loop time of 17.9138 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.823 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 | 17.837 | 17.837 | 17.837 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010913 | 0.010913 | 0.010913 | 0.0 | 0.06 Output | 2.8824e-05 | 2.8824e-05 | 2.8824e-05 | 0.0 | 0.00 Modify | 0.061284 | 0.061284 | 0.061284 | 0.0 | 0.34 Other | | 0.004758 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.539261785974, Press = 0.407013705591629 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -17141.846 -17141.846 -17229.413 -17229.413 338.89495 338.89495 31817.343 31817.343 -1254.7242 -1254.7242 157000 -17148.694 -17148.694 -17234.738 -17234.738 333.00125 333.00125 31808.679 31808.679 -969.16436 -969.16436 Loop time of 17.9023 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.859 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 | 17.825 | 17.825 | 17.825 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010973 | 0.010973 | 0.010973 | 0.0 | 0.06 Output | 2.145e-05 | 2.145e-05 | 2.145e-05 | 0.0 | 0.00 Modify | 0.061279 | 0.061279 | 0.061279 | 0.0 | 0.34 Other | | 0.004747 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.550290803121, Press = 0.342695146720269 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -17148.694 -17148.694 -17234.738 -17234.738 333.00125 333.00125 31808.679 31808.679 -969.16436 -969.16436 158000 -17145.786 -17145.786 -17232.243 -17232.243 334.597 334.597 31797.76 31797.76 441.65994 441.65994 Loop time of 17.9173 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.812 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 | 17.84 | 17.84 | 17.84 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010945 | 0.010945 | 0.010945 | 0.0 | 0.06 Output | 2.1721e-05 | 2.1721e-05 | 2.1721e-05 | 0.0 | 0.00 Modify | 0.06138 | 0.06138 | 0.06138 | 0.0 | 0.34 Other | | 0.004752 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.54173729682, Press = 0.116654706817579 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -17145.786 -17145.786 -17232.243 -17232.243 334.597 334.597 31797.76 31797.76 441.65994 441.65994 159000 -17143.428 -17143.428 -17229.592 -17229.592 333.46344 333.46344 31809.45 31809.45 -487.39959 -487.39959 Loop time of 17.9038 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.854 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 | 17.827 | 17.827 | 17.827 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01096 | 0.01096 | 0.01096 | 0.0 | 0.06 Output | 2.685e-05 | 2.685e-05 | 2.685e-05 | 0.0 | 0.00 Modify | 0.061318 | 0.061318 | 0.061318 | 0.0 | 0.34 Other | | 0.004748 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.525974859436, Press = 0.0904267029690984 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -17143.428 -17143.428 -17229.592 -17229.592 333.46344 333.46344 31809.45 31809.45 -487.39959 -487.39959 160000 -17146.975 -17146.975 -17236.411 -17236.411 346.12578 346.12578 31799.646 31799.646 -131.71428 -131.71428 Loop time of 17.9378 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.983 hours/ns, 55.748 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 | 17.861 | 17.861 | 17.861 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010916 | 0.010916 | 0.010916 | 0.0 | 0.06 Output | 2.1981e-05 | 2.1981e-05 | 2.1981e-05 | 0.0 | 0.00 Modify | 0.061295 | 0.061295 | 0.061295 | 0.0 | 0.34 Other | | 0.004734 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.538711532302, Press = -0.044081798635003 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -17146.975 -17146.975 -17236.411 -17236.411 346.12578 346.12578 31799.646 31799.646 -131.71428 -131.71428 161000 -17141.826 -17141.826 -17230.92 -17230.92 344.79986 344.79986 31795.878 31795.878 834.87043 834.87043 Loop time of 17.9176 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.811 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 | 17.841 | 17.841 | 17.841 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010934 | 0.010934 | 0.010934 | 0.0 | 0.06 Output | 2.156e-05 | 2.156e-05 | 2.156e-05 | 0.0 | 0.00 Modify | 0.061315 | 0.061315 | 0.061315 | 0.0 | 0.34 Other | | 0.004734 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.552273482389, Press = 0.0545589893418894 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -17141.826 -17141.826 -17230.92 -17230.92 344.79986 344.79986 31795.878 31795.878 834.87043 834.87043 162000 -17146.748 -17146.748 -17233.335 -17233.335 335.09997 335.09997 31801.878 31801.878 -163.25863 -163.25863 Loop time of 17.9552 on 1 procs for 1000 steps with 2000 atoms Performance: 4.812 ns/day, 4.988 hours/ns, 55.694 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 | 17.878 | 17.878 | 17.878 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011128 | 0.011128 | 0.011128 | 0.0 | 0.06 Output | 2.1591e-05 | 2.1591e-05 | 2.1591e-05 | 0.0 | 0.00 Modify | 0.061319 | 0.061319 | 0.061319 | 0.0 | 0.34 Other | | 0.004746 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.55521292182, Press = 0.420569534090242 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -17146.748 -17146.748 -17233.335 -17233.335 335.09997 335.09997 31801.878 31801.878 -163.25863 -163.25863 163000 -17146.76 -17146.76 -17233.488 -17233.488 335.64381 335.64381 31796.195 31796.195 417.18043 417.18043 Loop time of 17.9219 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.798 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 | 17.845 | 17.845 | 17.845 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010943 | 0.010943 | 0.010943 | 0.0 | 0.06 Output | 2.9185e-05 | 2.9185e-05 | 2.9185e-05 | 0.0 | 0.00 Modify | 0.061296 | 0.061296 | 0.061296 | 0.0 | 0.34 Other | | 0.004753 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.554516125464, Press = 0.270455236718074 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -17146.76 -17146.76 -17233.488 -17233.488 335.64381 335.64381 31796.195 31796.195 417.18043 417.18043 164000 -17144.831 -17144.831 -17231.648 -17231.648 335.99179 335.99179 31786.257 31786.257 1546.3623 1546.3623 Loop time of 17.9465 on 1 procs for 1000 steps with 2000 atoms Performance: 4.814 ns/day, 4.985 hours/ns, 55.721 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 | 17.869 | 17.869 | 17.869 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011008 | 0.011008 | 0.011008 | 0.0 | 0.06 Output | 2.1611e-05 | 2.1611e-05 | 2.1611e-05 | 0.0 | 0.00 Modify | 0.061311 | 0.061311 | 0.061311 | 0.0 | 0.34 Other | | 0.004747 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.530733322496, Press = 0.383478557189834 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -17144.831 -17144.831 -17231.648 -17231.648 335.99179 335.99179 31786.257 31786.257 1546.3623 1546.3623 165000 -17147.867 -17147.867 -17233.872 -17233.872 332.85103 332.85103 31765.036 31765.036 3383.3104 3383.3104 Loop time of 17.9126 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.827 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 | 17.835 | 17.835 | 17.835 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011048 | 0.011048 | 0.011048 | 0.0 | 0.06 Output | 2.155e-05 | 2.155e-05 | 2.155e-05 | 0.0 | 0.00 Modify | 0.061326 | 0.061326 | 0.061326 | 0.0 | 0.34 Other | | 0.004745 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.52991184299, Press = 0.524995520340507 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -17147.867 -17147.867 -17233.872 -17233.872 332.85103 332.85103 31765.036 31765.036 3383.3104 3383.3104 166000 -17143.053 -17143.053 -17229.585 -17229.585 334.88554 334.88554 31762.87 31762.87 4035.3562 4035.3562 Loop time of 17.9081 on 1 procs for 1000 steps with 2000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.841 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 | 17.831 | 17.831 | 17.831 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010953 | 0.010953 | 0.010953 | 0.0 | 0.06 Output | 2.8714e-05 | 2.8714e-05 | 2.8714e-05 | 0.0 | 0.00 Modify | 0.061332 | 0.061332 | 0.061332 | 0.0 | 0.34 Other | | 0.004746 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.522860298427, Press = 0.550535870711097 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -17143.053 -17143.053 -17229.585 -17229.585 334.88554 334.88554 31762.87 31762.87 4035.3562 4035.3562 167000 -17148.351 -17148.351 -17233.204 -17233.204 328.38883 328.38883 31745.832 31745.832 5266.1377 5266.1377 Loop time of 17.9026 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.858 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 | 17.826 | 17.826 | 17.826 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010911 | 0.010911 | 0.010911 | 0.0 | 0.06 Output | 2.178e-05 | 2.178e-05 | 2.178e-05 | 0.0 | 0.00 Modify | 0.061341 | 0.061341 | 0.061341 | 0.0 | 0.34 Other | | 0.004743 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.519182061341, Press = 0.550985608974405 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -17148.351 -17148.351 -17233.204 -17233.204 328.38883 328.38883 31745.832 31745.832 5266.1377 5266.1377 168000 -17146.242 -17146.242 -17234.232 -17234.232 340.52862 340.52862 31765.187 31765.187 3382.9024 3382.9024 Loop time of 17.9469 on 1 procs for 1000 steps with 2000 atoms Performance: 4.814 ns/day, 4.985 hours/ns, 55.720 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 | 17.87 | 17.87 | 17.87 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010972 | 0.010972 | 0.010972 | 0.0 | 0.06 Output | 2.1501e-05 | 2.1501e-05 | 2.1501e-05 | 0.0 | 0.00 Modify | 0.061307 | 0.061307 | 0.061307 | 0.0 | 0.34 Other | | 0.004761 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.508348765698, Press = 0.521487910348913 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -17146.242 -17146.242 -17234.232 -17234.232 340.52862 340.52862 31765.187 31765.187 3382.9024 3382.9024 169000 -17144.745 -17144.745 -17232.15 -17232.15 338.26891 338.26891 31800.016 31800.016 162.15988 162.15988 Loop time of 17.9049 on 1 procs for 1000 steps with 2000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.851 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.828 | 17.828 | 17.828 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011045 | 0.011045 | 0.011045 | 0.0 | 0.06 Output | 2.6961e-05 | 2.6961e-05 | 2.6961e-05 | 0.0 | 0.00 Modify | 0.061322 | 0.061322 | 0.061322 | 0.0 | 0.34 Other | | 0.004745 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.49981642678, Press = 0.393754599577501 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -17144.745 -17144.745 -17232.15 -17232.15 338.26891 338.26891 31800.016 31800.016 162.15988 162.15988 170000 -17150.144 -17150.144 -17232.343 -17232.343 318.12059 318.12059 31799.832 31799.832 -26.179621 -26.179621 Loop time of 17.965 on 1 procs for 1000 steps with 2000 atoms Performance: 4.809 ns/day, 4.990 hours/ns, 55.664 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 | 17.888 | 17.888 | 17.888 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.06 Output | 2.1871e-05 | 2.1871e-05 | 2.1871e-05 | 0.0 | 0.00 Modify | 0.061298 | 0.061298 | 0.061298 | 0.0 | 0.34 Other | | 0.004755 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.486527441532, Press = 0.483424877213589 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -17150.144 -17150.144 -17232.343 -17232.343 318.12059 318.12059 31799.832 31799.832 -26.179621 -26.179621 171000 -17144.775 -17144.775 -17230.982 -17230.982 333.63025 333.63025 31804.387 31804.387 -130.58805 -130.58805 Loop time of 17.9221 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.797 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 | 17.845 | 17.845 | 17.845 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010963 | 0.010963 | 0.010963 | 0.0 | 0.06 Output | 2.15e-05 | 2.15e-05 | 2.15e-05 | 0.0 | 0.00 Modify | 0.061321 | 0.061321 | 0.061321 | 0.0 | 0.34 Other | | 0.004736 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.467218538569, Press = 0.398543302401462 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -17144.775 -17144.775 -17230.982 -17230.982 333.63025 333.63025 31804.387 31804.387 -130.58805 -130.58805 172000 -17143.191 -17143.191 -17228.269 -17228.269 329.26065 329.26065 31816.771 31816.771 -1132.2737 -1132.2737 Loop time of 17.8747 on 1 procs for 1000 steps with 2000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.945 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.798 | 17.798 | 17.798 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010935 | 0.010935 | 0.010935 | 0.0 | 0.06 Output | 2.156e-05 | 2.156e-05 | 2.156e-05 | 0.0 | 0.00 Modify | 0.061353 | 0.061353 | 0.061353 | 0.0 | 0.34 Other | | 0.00475 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.461947176585, Press = 0.370964768545601 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -17143.191 -17143.191 -17228.269 -17228.269 329.26065 329.26065 31816.771 31816.771 -1132.2737 -1132.2737 173000 -17147.174 -17147.174 -17232.999 -17232.999 332.15046 332.15046 31809.824 31809.824 -946.76426 -946.76426 Loop time of 17.9045 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.852 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 | 17.827 | 17.827 | 17.827 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010951 | 0.010951 | 0.010951 | 0.0 | 0.06 Output | 2.9105e-05 | 2.9105e-05 | 2.9105e-05 | 0.0 | 0.00 Modify | 0.061344 | 0.061344 | 0.061344 | 0.0 | 0.34 Other | | 0.004754 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.458475188316, Press = 0.244237333113642 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -17147.174 -17147.174 -17232.999 -17232.999 332.15046 332.15046 31809.824 31809.824 -946.76426 -946.76426 174000 -17145.324 -17145.324 -17232.994 -17232.994 339.29286 339.29286 31814.212 31814.212 -1289.6796 -1289.6796 Loop time of 17.8633 on 1 procs for 1000 steps with 2000 atoms Performance: 4.837 ns/day, 4.962 hours/ns, 55.981 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 | 17.786 | 17.786 | 17.786 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010952 | 0.010952 | 0.010952 | 0.0 | 0.06 Output | 2.4035e-05 | 2.4035e-05 | 2.4035e-05 | 0.0 | 0.00 Modify | 0.061325 | 0.061325 | 0.061325 | 0.0 | 0.34 Other | | 0.004762 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474400129126, Press = 0.105898482855342 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -17145.324 -17145.324 -17232.994 -17232.994 339.29286 339.29286 31814.212 31814.212 -1289.6796 -1289.6796 175000 -17143.306 -17143.306 -17230.705 -17230.705 338.24452 338.24452 31816.292 31816.292 -1230.9568 -1230.9568 Loop time of 17.8612 on 1 procs for 1000 steps with 2000 atoms Performance: 4.837 ns/day, 4.961 hours/ns, 55.987 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 | 17.784 | 17.784 | 17.784 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010895 | 0.010895 | 0.010895 | 0.0 | 0.06 Output | 2.17e-05 | 2.17e-05 | 2.17e-05 | 0.0 | 0.00 Modify | 0.061342 | 0.061342 | 0.061342 | 0.0 | 0.34 Other | | 0.004751 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.478202714981, Press = -0.0719867724871421 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -17143.306 -17143.306 -17230.705 -17230.705 338.24452 338.24452 31816.292 31816.292 -1230.9568 -1230.9568 176000 -17148.502 -17148.502 -17234.136 -17234.136 331.4122 331.4122 31812.74 31812.74 -1349.4565 -1349.4565 Loop time of 17.926 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.785 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 | 17.849 | 17.849 | 17.849 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010962 | 0.010962 | 0.010962 | 0.0 | 0.06 Output | 2.8593e-05 | 2.8593e-05 | 2.8593e-05 | 0.0 | 0.00 Modify | 0.061322 | 0.061322 | 0.061322 | 0.0 | 0.34 Other | | 0.004758 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.475463628961, Press = -0.0388416662298997 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -17148.502 -17148.502 -17234.136 -17234.136 331.4122 331.4122 31812.74 31812.74 -1349.4565 -1349.4565 177000 -17144.704 -17144.704 -17230.685 -17230.685 332.75413 332.75413 31812.86 31812.86 -947.8801 -947.8801 Loop time of 17.9097 on 1 procs for 1000 steps with 2000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.836 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 | 17.833 | 17.833 | 17.833 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010917 | 0.010917 | 0.010917 | 0.0 | 0.06 Output | 2.2101e-05 | 2.2101e-05 | 2.2101e-05 | 0.0 | 0.00 Modify | 0.061325 | 0.061325 | 0.061325 | 0.0 | 0.34 Other | | 0.00474 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.481187375099, Press = 0.155286793902366 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -17144.704 -17144.704 -17230.685 -17230.685 332.75413 332.75413 31812.86 31812.86 -947.8801 -947.8801 178000 -17141.754 -17141.754 -17230.617 -17230.617 343.90636 343.90636 31802.237 31802.237 211.31642 211.31642 Loop time of 17.9336 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.982 hours/ns, 55.761 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 | 17.857 | 17.857 | 17.857 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011005 | 0.011005 | 0.011005 | 0.0 | 0.06 Output | 2.146e-05 | 2.146e-05 | 2.146e-05 | 0.0 | 0.00 Modify | 0.061304 | 0.061304 | 0.061304 | 0.0 | 0.34 Other | | 0.004762 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.478117495969, Press = 0.239007729147453 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -17141.754 -17141.754 -17230.617 -17230.617 343.90636 343.90636 31802.237 31802.237 211.31642 211.31642 179000 -17147.8 -17147.8 -17234.041 -17234.041 333.76439 333.76439 31806.464 31806.464 -734.13346 -734.13346 Loop time of 17.96 on 1 procs for 1000 steps with 2000 atoms Performance: 4.811 ns/day, 4.989 hours/ns, 55.679 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 | 17.883 | 17.883 | 17.883 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010962 | 0.010962 | 0.010962 | 0.0 | 0.06 Output | 2.7742e-05 | 2.7742e-05 | 2.7742e-05 | 0.0 | 0.00 Modify | 0.061326 | 0.061326 | 0.061326 | 0.0 | 0.34 Other | | 0.004754 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.493630524285, Press = 0.102828181255395 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -17147.8 -17147.8 -17234.041 -17234.041 333.76439 333.76439 31806.464 31806.464 -734.13346 -734.13346 180000 -17145.277 -17145.277 -17230.374 -17230.374 329.33536 329.33536 31800.887 31800.887 191.36693 191.36693 Loop time of 17.9617 on 1 procs for 1000 steps with 2000 atoms Performance: 4.810 ns/day, 4.989 hours/ns, 55.674 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 | 17.885 | 17.885 | 17.885 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010923 | 0.010923 | 0.010923 | 0.0 | 0.06 Output | 2.2011e-05 | 2.2011e-05 | 2.2011e-05 | 0.0 | 0.00 Modify | 0.061293 | 0.061293 | 0.061293 | 0.0 | 0.34 Other | | 0.004752 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.497917031931, Press = 0.0787577909155335 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -17145.277 -17145.277 -17230.374 -17230.374 329.33536 329.33536 31800.887 31800.887 191.36693 191.36693 181000 -17149.935 -17149.935 -17233.102 -17233.102 321.86371 321.86371 31800.182 31800.182 -155.67842 -155.67842 Loop time of 17.9341 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.982 hours/ns, 55.760 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.857 | 17.857 | 17.857 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010975 | 0.010975 | 0.010975 | 0.0 | 0.06 Output | 2.1561e-05 | 2.1561e-05 | 2.1561e-05 | 0.0 | 0.00 Modify | 0.06129 | 0.06129 | 0.06129 | 0.0 | 0.34 Other | | 0.004752 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.478113110348, Press = 0.101603866114466 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -17149.935 -17149.935 -17233.102 -17233.102 321.86371 321.86371 31800.182 31800.182 -155.67842 -155.67842 182000 -17145.974 -17145.974 -17232.069 -17232.069 333.19838 333.19838 31806.046 31806.046 -512.86194 -512.86194 Loop time of 17.8957 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.879 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 | 17.819 | 17.819 | 17.819 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010917 | 0.010917 | 0.010917 | 0.0 | 0.06 Output | 2.158e-05 | 2.158e-05 | 2.158e-05 | 0.0 | 0.00 Modify | 0.061325 | 0.061325 | 0.061325 | 0.0 | 0.34 Other | | 0.004734 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.469420683984, Press = -0.147620057384265 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -17145.974 -17145.974 -17232.069 -17232.069 333.19838 333.19838 31806.046 31806.046 -512.86194 -512.86194 183000 -17143.245 -17143.245 -17230.023 -17230.023 335.84121 335.84121 31809.09 31809.09 -548.30779 -548.30779 Loop time of 17.9332 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.763 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 | 17.856 | 17.856 | 17.856 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011029 | 0.011029 | 0.011029 | 0.0 | 0.06 Output | 2.8904e-05 | 2.8904e-05 | 2.8904e-05 | 0.0 | 0.00 Modify | 0.061293 | 0.061293 | 0.061293 | 0.0 | 0.34 Other | | 0.004754 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46885147118, Press = 0.00165737212869314 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -17143.245 -17143.245 -17230.023 -17230.023 335.84121 335.84121 31809.09 31809.09 -548.30779 -548.30779 184000 -17145.975 -17145.975 -17232.491 -17232.491 334.82597 334.82597 31806.02 31806.02 -465.82043 -465.82043 Loop time of 17.9549 on 1 procs for 1000 steps with 2000 atoms Performance: 4.812 ns/day, 4.987 hours/ns, 55.695 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.878 | 17.878 | 17.878 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010996 | 0.010996 | 0.010996 | 0.0 | 0.06 Output | 2.1761e-05 | 2.1761e-05 | 2.1761e-05 | 0.0 | 0.00 Modify | 0.061301 | 0.061301 | 0.061301 | 0.0 | 0.34 Other | | 0.004767 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.463639023757, Press = 0.235030976238658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -17145.975 -17145.975 -17232.491 -17232.491 334.82597 334.82597 31806.02 31806.02 -465.82043 -465.82043 185000 -17142.911 -17142.911 -17231.419 -17231.419 342.53387 342.53387 31811.169 31811.169 -915.75877 -915.75877 Loop time of 17.9543 on 1 procs for 1000 steps with 2000 atoms Performance: 4.812 ns/day, 4.987 hours/ns, 55.697 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 | 17.877 | 17.877 | 17.877 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010954 | 0.010954 | 0.010954 | 0.0 | 0.06 Output | 2.1701e-05 | 2.1701e-05 | 2.1701e-05 | 0.0 | 0.00 Modify | 0.061307 | 0.061307 | 0.061307 | 0.0 | 0.34 Other | | 0.004757 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465382179113, Press = 0.2258228058042 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -17142.911 -17142.911 -17231.419 -17231.419 342.53387 342.53387 31811.169 31811.169 -915.75877 -915.75877 186000 -17147.461 -17147.461 -17234.04 -17234.04 335.06945 335.06945 31800.845 31800.845 -164.23779 -164.23779 Loop time of 17.9005 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.864 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 | 17.823 | 17.823 | 17.823 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010955 | 0.010955 | 0.010955 | 0.0 | 0.06 Output | 2.8814e-05 | 2.8814e-05 | 2.8814e-05 | 0.0 | 0.00 Modify | 0.061336 | 0.061336 | 0.061336 | 0.0 | 0.34 Other | | 0.004762 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.47494862323, Press = 0.230914226328587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -17147.461 -17147.461 -17234.04 -17234.04 335.06945 335.06945 31800.845 31800.845 -164.23779 -164.23779 187000 -17145.4 -17145.4 -17232.881 -17232.881 338.55854 338.55854 31781.877 31781.877 1817.8017 1817.8017 Loop time of 17.9302 on 1 procs for 1000 steps with 2000 atoms Performance: 4.819 ns/day, 4.981 hours/ns, 55.772 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 | 17.853 | 17.853 | 17.853 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010959 | 0.010959 | 0.010959 | 0.0 | 0.06 Output | 2.1851e-05 | 2.1851e-05 | 2.1851e-05 | 0.0 | 0.00 Modify | 0.061324 | 0.061324 | 0.061324 | 0.0 | 0.34 Other | | 0.004748 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.47886108034, Press = 0.335948781847799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -17145.4 -17145.4 -17232.881 -17232.881 338.55854 338.55854 31781.877 31781.877 1817.8017 1817.8017 188000 -17140.921 -17140.921 -17230.91 -17230.91 348.26737 348.26737 31770.509 31770.509 3289.7815 3289.7815 Loop time of 17.9109 on 1 procs for 1000 steps with 2000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.832 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 | 17.834 | 17.834 | 17.834 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010935 | 0.010935 | 0.010935 | 0.0 | 0.06 Output | 2.179e-05 | 2.179e-05 | 2.179e-05 | 0.0 | 0.00 Modify | 0.061286 | 0.061286 | 0.061286 | 0.0 | 0.34 Other | | 0.004735 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.479063709938, Press = 0.348773393574821 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -17140.921 -17140.921 -17230.91 -17230.91 348.26737 348.26737 31770.509 31770.509 3289.7815 3289.7815 189000 -17147.893 -17147.893 -17231.462 -17231.462 323.4219 323.4219 31757.443 31757.443 4263.9372 4263.9372 Loop time of 17.9328 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.764 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 | 17.856 | 17.856 | 17.856 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010953 | 0.010953 | 0.010953 | 0.0 | 0.06 Output | 2.699e-05 | 2.699e-05 | 2.699e-05 | 0.0 | 0.00 Modify | 0.061344 | 0.061344 | 0.061344 | 0.0 | 0.34 Other | | 0.004769 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.488151340443, Press = 0.295711626806568 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -17147.893 -17147.893 -17231.462 -17231.462 323.4219 323.4219 31757.443 31757.443 4263.9372 4263.9372 190000 -17145.8 -17145.8 -17232.665 -17232.665 336.17727 336.17727 31772.948 31772.948 2784.7532 2784.7532 Loop time of 17.9137 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.823 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 | 17.837 | 17.837 | 17.837 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010947 | 0.010947 | 0.010947 | 0.0 | 0.06 Output | 2.2011e-05 | 2.2011e-05 | 2.2011e-05 | 0.0 | 0.00 Modify | 0.061297 | 0.061297 | 0.061297 | 0.0 | 0.34 Other | | 0.004748 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.496197122942, Press = 0.378508216583532 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -17145.8 -17145.8 -17232.665 -17232.665 336.17727 336.17727 31772.948 31772.948 2784.7532 2784.7532 191000 -17146.968 -17146.968 -17233.819 -17233.819 336.12538 336.12538 31787.933 31787.933 1135.938 1135.938 Loop time of 17.9264 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.980 hours/ns, 55.784 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 | 17.849 | 17.849 | 17.849 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010974 | 0.010974 | 0.010974 | 0.0 | 0.06 Output | 2.1631e-05 | 2.1631e-05 | 2.1631e-05 | 0.0 | 0.00 Modify | 0.061329 | 0.061329 | 0.061329 | 0.0 | 0.34 Other | | 0.004748 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.508266641049, Press = 0.319539280108261 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -17146.968 -17146.968 -17233.819 -17233.819 336.12538 336.12538 31787.933 31787.933 1135.938 1135.938 192000 -17149.334 -17149.334 -17233.185 -17233.185 324.5116 324.5116 31775.037 31775.037 2395.0291 2395.0291 Loop time of 17.9315 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.768 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 | 17.854 | 17.854 | 17.854 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010968 | 0.010968 | 0.010968 | 0.0 | 0.06 Output | 2.1861e-05 | 2.1861e-05 | 2.1861e-05 | 0.0 | 0.00 Modify | 0.061341 | 0.061341 | 0.061341 | 0.0 | 0.34 Other | | 0.004751 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.499907421336, Press = 0.205372977092997 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -17149.334 -17149.334 -17233.185 -17233.185 324.5116 324.5116 31775.037 31775.037 2395.0291 2395.0291 193000 -17143.831 -17143.831 -17231.337 -17231.337 338.66051 338.66051 31768.932 31768.932 3366.8369 3366.8369 Loop time of 17.9631 on 1 procs for 1000 steps with 2000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.670 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 | 17.886 | 17.886 | 17.886 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010929 | 0.010929 | 0.010929 | 0.0 | 0.06 Output | 2.9745e-05 | 2.9745e-05 | 2.9745e-05 | 0.0 | 0.00 Modify | 0.061348 | 0.061348 | 0.061348 | 0.0 | 0.34 Other | | 0.004759 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.497420422164, Press = 0.34083258391738 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -17143.831 -17143.831 -17231.337 -17231.337 338.66051 338.66051 31768.932 31768.932 3366.8369 3366.8369 194000 -17149.664 -17149.664 -17234.066 -17234.066 326.64626 326.64626 31768.402 31768.402 2985.1004 2985.1004 Loop time of 17.9844 on 1 procs for 1000 steps with 2000 atoms Performance: 4.804 ns/day, 4.996 hours/ns, 55.604 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 | 17.907 | 17.907 | 17.907 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011043 | 0.011043 | 0.011043 | 0.0 | 0.06 Output | 2.1641e-05 | 2.1641e-05 | 2.1641e-05 | 0.0 | 0.00 Modify | 0.061358 | 0.061358 | 0.061358 | 0.0 | 0.34 Other | | 0.004764 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.482311264747, Press = 0.297923872388165 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -17149.664 -17149.664 -17234.066 -17234.066 326.64626 326.64626 31768.402 31768.402 2985.1004 2985.1004 195000 -17146.281 -17146.281 -17232.526 -17232.526 333.77862 333.77862 31735.256 31735.256 6434.1298 6434.1298 Loop time of 17.9062 on 1 procs for 1000 steps with 2000 atoms Performance: 4.825 ns/day, 4.974 hours/ns, 55.846 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 | 17.829 | 17.829 | 17.829 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010965 | 0.010965 | 0.010965 | 0.0 | 0.06 Output | 2.1711e-05 | 2.1711e-05 | 2.1711e-05 | 0.0 | 0.00 Modify | 0.061326 | 0.061326 | 0.061326 | 0.0 | 0.34 Other | | 0.004745 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.473034370643, Press = 0.447812211325474 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -17146.281 -17146.281 -17232.526 -17232.526 333.77862 333.77862 31735.256 31735.256 6434.1298 6434.1298 196000 -17143.691 -17143.691 -17229.257 -17229.257 331.1467 331.1467 31765.333 31765.333 3830.04 3830.04 Loop time of 17.9338 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.982 hours/ns, 55.761 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.857 | 17.857 | 17.857 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01097 | 0.01097 | 0.01097 | 0.0 | 0.06 Output | 2.7521e-05 | 2.7521e-05 | 2.7521e-05 | 0.0 | 0.00 Modify | 0.061378 | 0.061378 | 0.061378 | 0.0 | 0.34 Other | | 0.004765 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.459153786484, Press = 0.35292560831896 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -17143.691 -17143.691 -17229.257 -17229.257 331.1467 331.1467 31765.333 31765.333 3830.04 3830.04 197000 -17146.782 -17146.782 -17232.503 -17232.503 331.74936 331.74936 31792.597 31792.597 831.96522 831.96522 Loop time of 17.9216 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.798 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 | 17.845 | 17.845 | 17.845 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010988 | 0.010988 | 0.010988 | 0.0 | 0.06 Output | 2.1791e-05 | 2.1791e-05 | 2.1791e-05 | 0.0 | 0.00 Modify | 0.061332 | 0.061332 | 0.061332 | 0.0 | 0.34 Other | | 0.004755 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4619093001, Press = 0.468498718799626 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -17146.782 -17146.782 -17232.503 -17232.503 331.74936 331.74936 31792.597 31792.597 831.96522 831.96522 198000 -17142.913 -17142.913 -17230.203 -17230.203 337.82205 337.82205 31807.565 31807.565 -360.70836 -360.70836 Loop time of 17.8921 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.891 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 | 17.815 | 17.815 | 17.815 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010973 | 0.010973 | 0.010973 | 0.0 | 0.06 Output | 2.159e-05 | 2.159e-05 | 2.159e-05 | 0.0 | 0.00 Modify | 0.061352 | 0.061352 | 0.061352 | 0.0 | 0.34 Other | | 0.004748 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.480099582062, Press = 0.468560924519146 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -17142.913 -17142.913 -17230.203 -17230.203 337.82205 337.82205 31807.565 31807.565 -360.70836 -360.70836 199000 -17146.278 -17146.278 -17230.749 -17230.749 326.90954 326.90954 31802.123 31802.123 21.630302 21.630302 Loop time of 17.8766 on 1 procs for 1000 steps with 2000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.939 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 | 17.799 | 17.799 | 17.799 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011007 | 0.011007 | 0.011007 | 0.0 | 0.06 Output | 2.6901e-05 | 2.6901e-05 | 2.6901e-05 | 0.0 | 0.00 Modify | 0.061377 | 0.061377 | 0.061377 | 0.0 | 0.34 Other | | 0.004775 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.481007150876, Press = 0.649244658742374 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -17146.278 -17146.278 -17230.749 -17230.749 326.90954 326.90954 31802.123 31802.123 21.630302 21.630302 200000 -17143.681 -17143.681 -17230.457 -17230.457 335.83375 335.83375 31808.669 31808.669 -528.5589 -528.5589 Loop time of 17.9288 on 1 procs for 1000 steps with 2000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.776 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 | 17.852 | 17.852 | 17.852 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010997 | 0.010997 | 0.010997 | 0.0 | 0.06 Output | 2.1801e-05 | 2.1801e-05 | 2.1801e-05 | 0.0 | 0.00 Modify | 0.061347 | 0.061347 | 0.061347 | 0.0 | 0.34 Other | | 0.00474 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.485993715858, Press = 0.776002821387511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -17143.681 -17143.681 -17230.457 -17230.457 335.83375 335.83375 31808.669 31808.669 -528.5589 -528.5589 201000 -17151.563 -17151.563 -17235.797 -17235.797 325.99673 325.99673 31795.882 31795.882 18.41084 18.41084 Loop time of 17.9159 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.977 hours/ns, 55.816 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 | 17.839 | 17.839 | 17.839 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010942 | 0.010942 | 0.010942 | 0.0 | 0.06 Output | 2.161e-05 | 2.161e-05 | 2.161e-05 | 0.0 | 0.00 Modify | 0.061335 | 0.061335 | 0.061335 | 0.0 | 0.34 Other | | 0.004761 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.47214334462, Press = 0.454574477562447 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -17151.563 -17151.563 -17235.797 -17235.797 325.99673 325.99673 31795.882 31795.882 18.41084 18.41084 202000 -17143.937 -17143.937 -17230.942 -17230.942 336.71723 336.71723 31789.72 31789.72 1319.0481 1319.0481 Loop time of 17.9518 on 1 procs for 1000 steps with 2000 atoms Performance: 4.813 ns/day, 4.987 hours/ns, 55.705 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 | 17.875 | 17.875 | 17.875 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010951 | 0.010951 | 0.010951 | 0.0 | 0.06 Output | 2.1611e-05 | 2.1611e-05 | 2.1611e-05 | 0.0 | 0.00 Modify | 0.061335 | 0.061335 | 0.061335 | 0.0 | 0.34 Other | | 0.004742 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.463934845178, Press = 0.396295889712046 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -17143.937 -17143.937 -17230.942 -17230.942 336.71723 336.71723 31789.72 31789.72 1319.0481 1319.0481 203000 -17142.577 -17142.577 -17231.124 -17231.124 342.68645 342.68645 31800.969 31800.969 125.39275 125.39275 Loop time of 17.9386 on 1 procs for 1000 steps with 2000 atoms Performance: 4.816 ns/day, 4.983 hours/ns, 55.746 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 | 17.861 | 17.861 | 17.861 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01099 | 0.01099 | 0.01099 | 0.0 | 0.06 Output | 2.9496e-05 | 2.9496e-05 | 2.9496e-05 | 0.0 | 0.00 Modify | 0.061369 | 0.061369 | 0.061369 | 0.0 | 0.34 Other | | 0.004762 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.462641568612, Press = 0.322739681739349 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -17142.577 -17142.577 -17231.124 -17231.124 342.68645 342.68645 31800.969 31800.969 125.39275 125.39275 204000 -17146.083 -17146.083 -17231.821 -17231.821 331.81698 331.81698 31801.607 31801.607 -4.844919 -4.844919 Loop time of 17.9471 on 1 procs for 1000 steps with 2000 atoms Performance: 4.814 ns/day, 4.985 hours/ns, 55.719 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 | 17.87 | 17.87 | 17.87 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010954 | 0.010954 | 0.010954 | 0.0 | 0.06 Output | 2.131e-05 | 2.131e-05 | 2.131e-05 | 0.0 | 0.00 Modify | 0.061365 | 0.061365 | 0.061365 | 0.0 | 0.34 Other | | 0.004747 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.476862607659, Press = 0.0525110925281383 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -17146.083 -17146.083 -17231.821 -17231.821 331.81698 331.81698 31801.607 31801.607 -4.844919 -4.844919 205000 -17143.739 -17143.739 -17231.833 -17231.833 340.93051 340.93051 31808.271 31808.271 -558.93363 -558.93363 Loop time of 17.9625 on 1 procs for 1000 steps with 2000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.672 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 | 17.885 | 17.885 | 17.885 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010928 | 0.010928 | 0.010928 | 0.0 | 0.06 Output | 2.1851e-05 | 2.1851e-05 | 2.1851e-05 | 0.0 | 0.00 Modify | 0.061297 | 0.061297 | 0.061297 | 0.0 | 0.34 Other | | 0.004743 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.480158731833, Press = 0.00211514605309995 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -17143.739 -17143.739 -17231.833 -17231.833 340.93051 340.93051 31808.271 31808.271 -558.93363 -558.93363 206000 -17147.405 -17147.405 -17234.099 -17234.099 335.51374 335.51374 31816.701 31816.701 -1711.5254 -1711.5254 Loop time of 17.9477 on 1 procs for 1000 steps with 2000 atoms Performance: 4.814 ns/day, 4.985 hours/ns, 55.717 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 | 17.871 | 17.871 | 17.871 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010973 | 0.010973 | 0.010973 | 0.0 | 0.06 Output | 2.9055e-05 | 2.9055e-05 | 2.9055e-05 | 0.0 | 0.00 Modify | 0.061327 | 0.061327 | 0.061327 | 0.0 | 0.34 Other | | 0.004756 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.493855919421, Press = -0.0379817304150585 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -17147.405 -17147.405 -17234.099 -17234.099 335.51374 335.51374 31816.701 31816.701 -1711.5254 -1711.5254 207000 -17144.881 -17144.881 -17229.881 -17229.881 328.95774 328.95774 31810.362 31810.362 -647.27969 -647.27969 Loop time of 17.922 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.797 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 | 17.845 | 17.845 | 17.845 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010977 | 0.010977 | 0.010977 | 0.0 | 0.06 Output | 2.181e-05 | 2.181e-05 | 2.181e-05 | 0.0 | 0.00 Modify | 0.0613 | 0.0613 | 0.0613 | 0.0 | 0.34 Other | | 0.004736 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.493646477937, Press = 0.0399895357649397 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -17144.881 -17144.881 -17229.881 -17229.881 328.95774 328.95774 31810.362 31810.362 -647.27969 -647.27969 208000 -17147.584 -17147.584 -17231.427 -17231.427 324.48192 324.48192 31800.778 31800.778 39.549306 39.549306 Loop time of 17.9105 on 1 procs for 1000 steps with 2000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.833 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 | 17.833 | 17.833 | 17.833 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010907 | 0.010907 | 0.010907 | 0.0 | 0.06 Output | 2.1661e-05 | 2.1661e-05 | 2.1661e-05 | 0.0 | 0.00 Modify | 0.061362 | 0.061362 | 0.061362 | 0.0 | 0.34 Other | | 0.004752 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.49751225289, Press = 0.202051228249865 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -17147.584 -17147.584 -17231.427 -17231.427 324.48192 324.48192 31800.778 31800.778 39.549306 39.549306 209000 -17146.057 -17146.057 -17231.714 -17231.714 331.49989 331.49989 31805.497 31805.497 -387.50992 -387.50992 Loop time of 17.9311 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.769 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 | 17.854 | 17.854 | 17.854 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011009 | 0.011009 | 0.011009 | 0.0 | 0.06 Output | 2.7341e-05 | 2.7341e-05 | 2.7341e-05 | 0.0 | 0.00 Modify | 0.061369 | 0.061369 | 0.061369 | 0.0 | 0.34 Other | | 0.004738 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.50544745817, Press = 0.170670098719281 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -17146.057 -17146.057 -17231.714 -17231.714 331.49989 331.49989 31805.497 31805.497 -387.50992 -387.50992 210000 -17144.797 -17144.797 -17230.897 -17230.897 333.21734 333.21734 31819.604 31819.604 -1625.166 -1625.166 Loop time of 17.9263 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.980 hours/ns, 55.784 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 | 17.849 | 17.849 | 17.849 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010931 | 0.010931 | 0.010931 | 0.0 | 0.06 Output | 2.1911e-05 | 2.1911e-05 | 2.1911e-05 | 0.0 | 0.00 Modify | 0.061356 | 0.061356 | 0.061356 | 0.0 | 0.34 Other | | 0.004752 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.493980408332, Press = 0.212108422656235 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -17144.797 -17144.797 -17230.897 -17230.897 333.21734 333.21734 31819.604 31819.604 -1625.166 -1625.166 211000 -17149.756 -17149.756 -17233.295 -17233.295 323.30616 323.30616 31829.536 31829.536 -2905.2048 -2905.2048 Loop time of 17.919 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.807 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 | 17.842 | 17.842 | 17.842 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011023 | 0.011023 | 0.011023 | 0.0 | 0.06 Output | 2.148e-05 | 2.148e-05 | 2.148e-05 | 0.0 | 0.00 Modify | 0.061353 | 0.061353 | 0.061353 | 0.0 | 0.34 Other | | 0.004765 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.481357292898, Press = 0.157735956022925 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -17149.756 -17149.756 -17233.295 -17233.295 323.30616 323.30616 31829.536 31829.536 -2905.2048 -2905.2048 212000 -17145.659 -17145.659 -17230.35 -17230.35 327.7623 327.7623 31874.265 31874.265 -6954.5414 -6954.5414 Loop time of 17.9327 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.764 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 | 17.856 | 17.856 | 17.856 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010978 | 0.010978 | 0.010978 | 0.0 | 0.06 Output | 2.128e-05 | 2.128e-05 | 2.128e-05 | 0.0 | 0.00 Modify | 0.061295 | 0.061295 | 0.061295 | 0.0 | 0.34 Other | | 0.004746 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465286529209, Press = 0.25987849244451 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -17145.659 -17145.659 -17230.35 -17230.35 327.7623 327.7623 31874.265 31874.265 -6954.5414 -6954.5414 213000 -17149.799 -17149.799 -17235.213 -17235.213 330.56243 330.56243 31829.525 31829.525 -3117.8191 -3117.8191 Loop time of 17.9535 on 1 procs for 1000 steps with 2000 atoms Performance: 4.812 ns/day, 4.987 hours/ns, 55.699 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 | 17.876 | 17.876 | 17.876 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010917 | 0.010917 | 0.010917 | 0.0 | 0.06 Output | 2.9355e-05 | 2.9355e-05 | 2.9355e-05 | 0.0 | 0.00 Modify | 0.06134 | 0.06134 | 0.06134 | 0.0 | 0.34 Other | | 0.004762 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.458725885727, Press = 0.310106535535888 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -17149.799 -17149.799 -17235.213 -17235.213 330.56243 330.56243 31829.525 31829.525 -3117.8191 -3117.8191 214000 -17146.106 -17146.106 -17231.758 -17231.758 331.48514 331.48514 31813.728 31813.728 -1155.8759 -1155.8759 Loop time of 17.8977 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.873 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 | 17.821 | 17.821 | 17.821 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010989 | 0.010989 | 0.010989 | 0.0 | 0.06 Output | 4.273e-05 | 4.273e-05 | 4.273e-05 | 0.0 | 0.00 Modify | 0.061371 | 0.061371 | 0.061371 | 0.0 | 0.34 Other | | 0.004742 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.444597569652, Press = 0.266897481295025 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -17146.106 -17146.106 -17231.758 -17231.758 331.48514 331.48514 31813.728 31813.728 -1155.8759 -1155.8759 215000 -17145.067 -17145.067 -17230.498 -17230.498 330.62856 330.62856 31813.922 31813.922 -1121.784 -1121.784 Loop time of 17.922 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.797 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 | 17.845 | 17.845 | 17.845 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010931 | 0.010931 | 0.010931 | 0.0 | 0.06 Output | 2.156e-05 | 2.156e-05 | 2.156e-05 | 0.0 | 0.00 Modify | 0.061346 | 0.061346 | 0.061346 | 0.0 | 0.34 Other | | 0.004734 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44855946784, Press = 0.218415438578393 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -17145.067 -17145.067 -17230.498 -17230.498 330.62856 330.62856 31813.922 31813.922 -1121.784 -1121.784 216000 -17150.09 -17150.09 -17234.789 -17234.789 327.79556 327.79556 31816.853 31816.853 -1830.3604 -1830.3604 Loop time of 17.8984 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.871 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 | 17.821 | 17.821 | 17.821 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010942 | 0.010942 | 0.010942 | 0.0 | 0.06 Output | 2.7331e-05 | 2.7331e-05 | 2.7331e-05 | 0.0 | 0.00 Modify | 0.061302 | 0.061302 | 0.061302 | 0.0 | 0.34 Other | | 0.004767 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.43771652333, Press = 0.0519501463529476 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -17150.09 -17150.09 -17234.789 -17234.789 327.79556 327.79556 31816.853 31816.853 -1830.3604 -1830.3604 217000 -17145.518 -17145.518 -17231.334 -17231.334 332.11665 332.11665 31822.168 31822.168 -2002.9294 -2002.9294 Loop time of 17.9021 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.859 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 | 17.825 | 17.825 | 17.825 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010937 | 0.010937 | 0.010937 | 0.0 | 0.06 Output | 2.172e-05 | 2.172e-05 | 2.172e-05 | 0.0 | 0.00 Modify | 0.061329 | 0.061329 | 0.061329 | 0.0 | 0.34 Other | | 0.004735 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42775064771, Press = -0.0966587663404082 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -17145.518 -17145.518 -17231.334 -17231.334 332.11665 332.11665 31822.168 31822.168 -2002.9294 -2002.9294 218000 -17143.623 -17143.623 -17232.659 -17232.659 344.5751 344.5751 31817.61 31817.61 -1565.7343 -1565.7343 Loop time of 17.9609 on 1 procs for 1000 steps with 2000 atoms Performance: 4.810 ns/day, 4.989 hours/ns, 55.677 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 | 17.884 | 17.884 | 17.884 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010992 | 0.010992 | 0.010992 | 0.0 | 0.06 Output | 2.171e-05 | 2.171e-05 | 2.171e-05 | 0.0 | 0.00 Modify | 0.061251 | 0.061251 | 0.061251 | 0.0 | 0.34 Other | | 0.00475 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42064728694, Press = 0.12505062305522 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -17143.623 -17143.623 -17232.659 -17232.659 344.5751 344.5751 31817.61 31817.61 -1565.7343 -1565.7343 219000 -17145.832 -17145.832 -17232.516 -17232.516 335.47679 335.47679 31808.891 31808.891 -787.79458 -787.79458 Loop time of 17.9222 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.797 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 | 17.845 | 17.845 | 17.845 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010964 | 0.010964 | 0.010964 | 0.0 | 0.06 Output | 2.168e-05 | 2.168e-05 | 2.168e-05 | 0.0 | 0.00 Modify | 0.061285 | 0.061285 | 0.061285 | 0.0 | 0.34 Other | | 0.004755 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.436763936749, Press = 0.0859811371474011 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -17145.832 -17145.832 -17232.516 -17232.516 335.47679 335.47679 31808.891 31808.891 -787.79458 -787.79458 220000 -17142.277 -17142.277 -17230.209 -17230.209 340.30551 340.30551 31801.219 31801.219 287.48798 287.48798 Loop time of 17.9534 on 1 procs for 1000 steps with 2000 atoms Performance: 4.812 ns/day, 4.987 hours/ns, 55.700 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 | 17.876 | 17.876 | 17.876 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010988 | 0.010988 | 0.010988 | 0.0 | 0.06 Output | 2.8935e-05 | 2.8935e-05 | 2.8935e-05 | 0.0 | 0.00 Modify | 0.061334 | 0.061334 | 0.061334 | 0.0 | 0.34 Other | | 0.004755 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442303070983, Press = 0.131938667628 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -17142.277 -17142.277 -17230.209 -17230.209 340.30551 340.30551 31801.219 31801.219 287.48798 287.48798 221000 -17146.402 -17146.402 -17231.104 -17231.104 327.80623 327.80623 31792.236 31792.236 933.12002 933.12002 Loop time of 17.9136 on 1 procs for 1000 steps with 2000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.823 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.837 | 17.837 | 17.837 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010969 | 0.010969 | 0.010969 | 0.0 | 0.06 Output | 2.1731e-05 | 2.1731e-05 | 2.1731e-05 | 0.0 | 0.00 Modify | 0.061288 | 0.061288 | 0.061288 | 0.0 | 0.34 Other | | 0.004741 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440915937912, Press = 0.176035536052538 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -17146.402 -17146.402 -17231.104 -17231.104 327.80623 327.80623 31792.236 31792.236 933.12002 933.12002 222000 -17147.316 -17147.316 -17232.241 -17232.241 328.6691 328.6691 31779.443 31779.443 2072.452 2072.452 Loop time of 17.8926 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.889 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.816 | 17.816 | 17.816 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010953 | 0.010953 | 0.010953 | 0.0 | 0.06 Output | 2.2001e-05 | 2.2001e-05 | 2.2001e-05 | 0.0 | 0.00 Modify | 0.061376 | 0.061376 | 0.061376 | 0.0 | 0.34 Other | | 0.004752 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.43429458947, Press = 0.187745776263727 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -17147.316 -17147.316 -17232.241 -17232.241 328.6691 328.6691 31779.443 31779.443 2072.452 2072.452 223000 -17145.766 -17145.766 -17232.501 -17232.501 335.67359 335.67359 31740.569 31740.569 5766.6892 5766.6892 Loop time of 17.9234 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.979 hours/ns, 55.793 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 | 17.846 | 17.846 | 17.846 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011018 | 0.011018 | 0.011018 | 0.0 | 0.06 Output | 2.9436e-05 | 2.9436e-05 | 2.9436e-05 | 0.0 | 0.00 Modify | 0.061344 | 0.061344 | 0.061344 | 0.0 | 0.34 Other | | 0.00476 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419385630258, Press = 0.010745266621495 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -17145.766 -17145.766 -17232.501 -17232.501 335.67359 335.67359 31740.569 31740.569 5766.6892 5766.6892 224000 -17148.347 -17148.347 -17233.164 -17233.164 328.24927 328.24927 31749.293 31749.293 4877.5552 4877.5552 Loop time of 17.9108 on 1 procs for 1000 steps with 2000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.832 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 | 17.834 | 17.834 | 17.834 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010911 | 0.010911 | 0.010911 | 0.0 | 0.06 Output | 2.1771e-05 | 2.1771e-05 | 2.1771e-05 | 0.0 | 0.00 Modify | 0.061333 | 0.061333 | 0.061333 | 0.0 | 0.34 Other | | 0.004727 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.414969551481, Press = 0.221025938218525 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -17148.347 -17148.347 -17233.164 -17233.164 328.24927 328.24927 31749.293 31749.293 4877.5552 4877.5552 225000 -17146.307 -17146.307 -17233.953 -17233.953 339.19957 339.19957 31783.534 31783.534 1622.8208 1622.8208 Loop time of 17.8914 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.893 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 | 17.814 | 17.814 | 17.814 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010932 | 0.010932 | 0.010932 | 0.0 | 0.06 Output | 2.167e-05 | 2.167e-05 | 2.167e-05 | 0.0 | 0.00 Modify | 0.061331 | 0.061331 | 0.061331 | 0.0 | 0.34 Other | | 0.004744 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.398684603498, Press = 0.276983543602297 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -17146.307 -17146.307 -17233.953 -17233.953 339.19957 339.19957 31783.534 31783.534 1622.8208 1622.8208 226000 -17140.059 -17140.059 -17230.13 -17230.13 348.584 348.584 31794.493 31794.493 942.78541 942.78541 Loop time of 17.9221 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.797 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 | 17.845 | 17.845 | 17.845 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010978 | 0.010978 | 0.010978 | 0.0 | 0.06 Output | 2.7762e-05 | 2.7762e-05 | 2.7762e-05 | 0.0 | 0.00 Modify | 0.061346 | 0.061346 | 0.061346 | 0.0 | 0.34 Other | | 0.004767 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.404643606295, Press = 0.2860819914148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -17140.059 -17140.059 -17230.13 -17230.13 348.584 348.584 31794.493 31794.493 942.78541 942.78541 227000 -17145.886 -17145.886 -17232.437 -17232.437 334.96031 334.96031 31787.085 31787.085 1329.4826 1329.4826 Loop time of 17.9389 on 1 procs for 1000 steps with 2000 atoms Performance: 4.816 ns/day, 4.983 hours/ns, 55.745 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 | 17.862 | 17.862 | 17.862 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01095 | 0.01095 | 0.01095 | 0.0 | 0.06 Output | 2.1801e-05 | 2.1801e-05 | 2.1801e-05 | 0.0 | 0.00 Modify | 0.061332 | 0.061332 | 0.061332 | 0.0 | 0.34 Other | | 0.004758 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416361778829, Press = 0.220361649489484 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -17145.886 -17145.886 -17232.437 -17232.437 334.96031 334.96031 31787.085 31787.085 1329.4826 1329.4826 228000 -17143.666 -17143.666 -17232.025 -17232.025 341.95599 341.95599 31777.246 31777.246 2461.592 2461.592 Loop time of 17.9023 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.859 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 | 17.825 | 17.825 | 17.825 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010998 | 0.010998 | 0.010998 | 0.0 | 0.06 Output | 2.1641e-05 | 2.1641e-05 | 2.1641e-05 | 0.0 | 0.00 Modify | 0.061355 | 0.061355 | 0.061355 | 0.0 | 0.34 Other | | 0.004755 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422003833294, Press = 0.361237621309431 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -17143.666 -17143.666 -17232.025 -17232.025 341.95599 341.95599 31777.246 31777.246 2461.592 2461.592 229000 -17147.549 -17147.549 -17232.506 -17232.506 328.79407 328.79407 31746.915 31746.915 5252.9192 5252.9192 Loop time of 17.899 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.869 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.822 | 17.822 | 17.822 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010925 | 0.010925 | 0.010925 | 0.0 | 0.06 Output | 2.1831e-05 | 2.1831e-05 | 2.1831e-05 | 0.0 | 0.00 Modify | 0.06132 | 0.06132 | 0.06132 | 0.0 | 0.34 Other | | 0.004751 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419133797069, Press = 0.364948705685708 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -17147.549 -17147.549 -17232.506 -17232.506 328.79407 328.79407 31746.915 31746.915 5252.9192 5252.9192 230000 -17147.036 -17147.036 -17232.766 -17232.766 331.78245 331.78245 31760.024 31760.024 4008.3002 4008.3002 Loop time of 17.937 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.982 hours/ns, 55.751 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 | 17.86 | 17.86 | 17.86 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010997 | 0.010997 | 0.010997 | 0.0 | 0.06 Output | 2.9385e-05 | 2.9385e-05 | 2.9385e-05 | 0.0 | 0.00 Modify | 0.061337 | 0.061337 | 0.061337 | 0.0 | 0.34 Other | | 0.004765 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.412576962029, Press = 0.296029842436569 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -17147.036 -17147.036 -17232.766 -17232.766 331.78245 331.78245 31760.024 31760.024 4008.3002 4008.3002 231000 -17144.23 -17144.23 -17233.16 -17233.16 344.16626 344.16626 31781.733 31781.733 1867.6698 1867.6698 Loop time of 17.8857 on 1 procs for 1000 steps with 2000 atoms Performance: 4.831 ns/day, 4.968 hours/ns, 55.911 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 | 17.808 | 17.808 | 17.808 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011092 | 0.011092 | 0.011092 | 0.0 | 0.06 Output | 2.157e-05 | 2.157e-05 | 2.157e-05 | 0.0 | 0.00 Modify | 0.061374 | 0.061374 | 0.061374 | 0.0 | 0.34 Other | | 0.004764 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.396172907622, Press = 0.307581192633389 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -17144.23 -17144.23 -17233.16 -17233.16 344.16626 344.16626 31781.733 31781.733 1867.6698 1867.6698 232000 -17148.378 -17148.378 -17233.156 -17233.156 328.09658 328.09658 31788.853 31788.853 1097.2177 1097.2177 Loop time of 17.9182 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.809 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 | 17.841 | 17.841 | 17.841 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011012 | 0.011012 | 0.011012 | 0.0 | 0.06 Output | 2.1831e-05 | 2.1831e-05 | 2.1831e-05 | 0.0 | 0.00 Modify | 0.061303 | 0.061303 | 0.061303 | 0.0 | 0.34 Other | | 0.004762 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.394566542075, Press = 0.234330091811315 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -17148.378 -17148.378 -17233.156 -17233.156 328.09658 328.09658 31788.853 31788.853 1097.2177 1097.2177 233000 -17144.136 -17144.136 -17230.044 -17230.044 332.47346 332.47346 31789.626 31789.626 1388.9208 1388.9208 Loop time of 17.8919 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.891 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 | 17.815 | 17.815 | 17.815 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010972 | 0.010972 | 0.010972 | 0.0 | 0.06 Output | 2.9345e-05 | 2.9345e-05 | 2.9345e-05 | 0.0 | 0.00 Modify | 0.061305 | 0.061305 | 0.061305 | 0.0 | 0.34 Other | | 0.004757 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.398500185528, Press = 0.285134335776709 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -17144.136 -17144.136 -17230.044 -17230.044 332.47346 332.47346 31789.626 31789.626 1388.9208 1388.9208 234000 -17146.584 -17146.584 -17232.85 -17232.85 333.8595 333.8595 31776.967 31776.967 2256.6103 2256.6103 Loop time of 17.963 on 1 procs for 1000 steps with 2000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.670 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 | 17.886 | 17.886 | 17.886 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011052 | 0.011052 | 0.011052 | 0.0 | 0.06 Output | 2.2031e-05 | 2.2031e-05 | 2.2031e-05 | 0.0 | 0.00 Modify | 0.061368 | 0.061368 | 0.061368 | 0.0 | 0.34 Other | | 0.004749 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.39609289214, Press = 0.313283028050185 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -17146.584 -17146.584 -17232.85 -17232.85 333.8595 333.8595 31776.967 31776.967 2256.6103 2256.6103 235000 -17144.457 -17144.457 -17231.363 -17231.363 336.33716 336.33716 31763.617 31763.617 3847.6934 3847.6934 Loop time of 17.943 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.984 hours/ns, 55.732 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 | 17.866 | 17.866 | 17.866 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010959 | 0.010959 | 0.010959 | 0.0 | 0.06 Output | 2.14e-05 | 2.14e-05 | 2.14e-05 | 0.0 | 0.00 Modify | 0.061328 | 0.061328 | 0.061328 | 0.0 | 0.34 Other | | 0.00475 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.395369506797, Press = 0.386018547140264 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -17144.457 -17144.457 -17231.363 -17231.363 336.33716 336.33716 31763.617 31763.617 3847.6934 3847.6934 236000 -17147.308 -17147.308 -17232.507 -17232.507 329.73011 329.73011 31755.657 31755.657 4349.7909 4349.7909 Loop time of 17.9396 on 1 procs for 1000 steps with 2000 atoms Performance: 4.816 ns/day, 4.983 hours/ns, 55.743 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 | 17.863 | 17.863 | 17.863 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010977 | 0.010977 | 0.010977 | 0.0 | 0.06 Output | 2.7472e-05 | 2.7472e-05 | 2.7472e-05 | 0.0 | 0.00 Modify | 0.061345 | 0.061345 | 0.061345 | 0.0 | 0.34 Other | | 0.004768 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37820617299, Press = 0.431769471405463 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -17147.308 -17147.308 -17232.507 -17232.507 329.73011 329.73011 31755.657 31755.657 4349.7909 4349.7909 237000 -17146.718 -17146.718 -17233.72 -17233.72 336.70395 336.70395 31774.921 31774.921 2398.7843 2398.7843 Loop time of 17.964 on 1 procs for 1000 steps with 2000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.667 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 | 17.887 | 17.887 | 17.887 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010981 | 0.010981 | 0.010981 | 0.0 | 0.06 Output | 2.1741e-05 | 2.1741e-05 | 2.1741e-05 | 0.0 | 0.00 Modify | 0.061345 | 0.061345 | 0.061345 | 0.0 | 0.34 Other | | 0.004752 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376657531259, Press = 0.46318737682263 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -17146.718 -17146.718 -17233.72 -17233.72 336.70395 336.70395 31774.921 31774.921 2398.7843 2398.7843 238000 -17141.759 -17141.759 -17230.229 -17230.229 342.38839 342.38839 31775.652 31775.652 2743.3518 2743.3518 Loop time of 17.91 on 1 procs for 1000 steps with 2000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.835 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 | 17.833 | 17.833 | 17.833 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010922 | 0.010922 | 0.010922 | 0.0 | 0.06 Output | 2.16e-05 | 2.16e-05 | 2.16e-05 | 0.0 | 0.00 Modify | 0.061331 | 0.061331 | 0.061331 | 0.0 | 0.34 Other | | 0.004745 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.379949914941, Press = 0.44930309519071 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -17141.759 -17141.759 -17230.229 -17230.229 342.38839 342.38839 31775.652 31775.652 2743.3518 2743.3518 239000 -17148.367 -17148.367 -17232.912 -17232.912 327.19479 327.19479 31781.087 31781.087 1847.6091 1847.6091 Loop time of 17.9719 on 1 procs for 1000 steps with 2000 atoms Performance: 4.808 ns/day, 4.992 hours/ns, 55.642 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.895 | 17.895 | 17.895 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010968 | 0.010968 | 0.010968 | 0.0 | 0.06 Output | 2.1711e-05 | 2.1711e-05 | 2.1711e-05 | 0.0 | 0.00 Modify | 0.061349 | 0.061349 | 0.061349 | 0.0 | 0.34 Other | | 0.004742 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.388015374442, Press = 0.531009109954431 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -17148.367 -17148.367 -17232.912 -17232.912 327.19479 327.19479 31781.087 31781.087 1847.6091 1847.6091 240000 -17148.55 -17148.55 -17233.306 -17233.306 328.01777 328.01777 31786.118 31786.118 1294.4339 1294.4339 Loop time of 17.898 on 1 procs for 1000 steps with 2000 atoms Performance: 4.827 ns/day, 4.972 hours/ns, 55.872 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 | 17.821 | 17.821 | 17.821 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010939 | 0.010939 | 0.010939 | 0.0 | 0.06 Output | 3.2721e-05 | 3.2721e-05 | 3.2721e-05 | 0.0 | 0.00 Modify | 0.061328 | 0.061328 | 0.061328 | 0.0 | 0.34 Other | | 0.004758 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.384791905309, Press = 0.508598374567649 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -17148.55 -17148.55 -17233.306 -17233.306 328.01777 328.01777 31786.118 31786.118 1294.4339 1294.4339 241000 -17146.645 -17146.645 -17231.273 -17231.273 327.51855 327.51855 31794.092 31794.092 721.47117 721.47117 Loop time of 17.9632 on 1 procs for 1000 steps with 2000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.669 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 | 17.886 | 17.886 | 17.886 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010975 | 0.010975 | 0.010975 | 0.0 | 0.06 Output | 2.148e-05 | 2.148e-05 | 2.148e-05 | 0.0 | 0.00 Modify | 0.06133 | 0.06133 | 0.06133 | 0.0 | 0.34 Other | | 0.004755 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.385674591824, Press = 0.413259730134933 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -17146.645 -17146.645 -17231.273 -17231.273 327.51855 327.51855 31794.092 31794.092 721.47117 721.47117 242000 -17148.105 -17148.105 -17232.252 -17232.252 325.65872 325.65872 31799.117 31799.117 124.27757 124.27757 Loop time of 17.9666 on 1 procs for 1000 steps with 2000 atoms Performance: 4.809 ns/day, 4.991 hours/ns, 55.659 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.89 | 17.89 | 17.89 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01095 | 0.01095 | 0.01095 | 0.0 | 0.06 Output | 2.1801e-05 | 2.1801e-05 | 2.1801e-05 | 0.0 | 0.00 Modify | 0.06139 | 0.06139 | 0.06139 | 0.0 | 0.34 Other | | 0.004749 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.370715399165, Press = 0.443837970473418 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -17148.105 -17148.105 -17232.252 -17232.252 325.65872 325.65872 31799.117 31799.117 124.27757 124.27757 243000 -17145.854 -17145.854 -17230.908 -17230.908 329.16711 329.16711 31788.598 31788.598 1402.7597 1402.7597 Loop time of 17.9281 on 1 procs for 1000 steps with 2000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.778 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 | 17.851 | 17.851 | 17.851 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010983 | 0.010983 | 0.010983 | 0.0 | 0.06 Output | 2.9175e-05 | 2.9175e-05 | 2.9175e-05 | 0.0 | 0.00 Modify | 0.061392 | 0.061392 | 0.061392 | 0.0 | 0.34 Other | | 0.004744 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368881742518, Press = 0.485885491125524 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -17145.854 -17145.854 -17230.908 -17230.908 329.16711 329.16711 31788.598 31788.598 1402.7597 1402.7597 244000 -17149.737 -17149.737 -17234.873 -17234.873 329.48314 329.48314 31787.209 31787.209 1047.046 1047.046 Loop time of 17.9578 on 1 procs for 1000 steps with 2000 atoms Performance: 4.811 ns/day, 4.988 hours/ns, 55.686 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 | 17.881 | 17.881 | 17.881 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010952 | 0.010952 | 0.010952 | 0.0 | 0.06 Output | 2.1861e-05 | 2.1861e-05 | 2.1861e-05 | 0.0 | 0.00 Modify | 0.061345 | 0.061345 | 0.061345 | 0.0 | 0.34 Other | | 0.004736 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.3542094312, Press = 0.505953219353505 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -17149.737 -17149.737 -17234.873 -17234.873 329.48314 329.48314 31787.209 31787.209 1047.046 1047.046 245000 -17147.334 -17147.334 -17232.788 -17232.788 330.71732 330.71732 31786.573 31786.573 1317.1625 1317.1625 Loop time of 17.8908 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.895 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 | 17.814 | 17.814 | 17.814 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010955 | 0.010955 | 0.010955 | 0.0 | 0.06 Output | 4.5545e-05 | 4.5545e-05 | 4.5545e-05 | 0.0 | 0.00 Modify | 0.061385 | 0.061385 | 0.061385 | 0.0 | 0.34 Other | | 0.004746 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.352548048911, Press = 0.510282471744206 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -17147.334 -17147.334 -17232.788 -17232.788 330.71732 330.71732 31786.573 31786.573 1317.1625 1317.1625 246000 -17142.203 -17142.203 -17230.82 -17230.82 342.95966 342.95966 31790.992 31790.992 1246.9682 1246.9682 Loop time of 17.9489 on 1 procs for 1000 steps with 2000 atoms Performance: 4.814 ns/day, 4.986 hours/ns, 55.714 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 | 17.872 | 17.872 | 17.872 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.06 Output | 2.7511e-05 | 2.7511e-05 | 2.7511e-05 | 0.0 | 0.00 Modify | 0.061391 | 0.061391 | 0.061391 | 0.0 | 0.34 Other | | 0.004768 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.360049093202, Press = 0.315716860902009 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -17142.203 -17142.203 -17230.82 -17230.82 342.95966 342.95966 31790.992 31790.992 1246.9682 1246.9682 247000 -17146.371 -17146.371 -17234.866 -17234.866 342.48685 342.48685 31803.548 31803.548 -402.51115 -402.51115 Loop time of 17.944 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.984 hours/ns, 55.729 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 | 17.867 | 17.867 | 17.867 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010896 | 0.010896 | 0.010896 | 0.0 | 0.06 Output | 2.1611e-05 | 2.1611e-05 | 2.1611e-05 | 0.0 | 0.00 Modify | 0.061399 | 0.061399 | 0.061399 | 0.0 | 0.34 Other | | 0.004751 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.366547092871, Press = 0.381312138772971 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -17146.371 -17146.371 -17234.866 -17234.866 342.48685 342.48685 31803.548 31803.548 -402.51115 -402.51115 248000 -17146.332 -17146.332 -17233.081 -17233.081 335.72758 335.72758 31822.051 31822.051 -2078.1429 -2078.1429 Loop time of 17.976 on 1 procs for 1000 steps with 2000 atoms Performance: 4.806 ns/day, 4.993 hours/ns, 55.630 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.899 | 17.899 | 17.899 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01093 | 0.01093 | 0.01093 | 0.0 | 0.06 Output | 2.141e-05 | 2.141e-05 | 2.141e-05 | 0.0 | 0.00 Modify | 0.061371 | 0.061371 | 0.061371 | 0.0 | 0.34 Other | | 0.004756 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.369238761096, Press = 0.361643844195653 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -17146.332 -17146.332 -17233.081 -17233.081 335.72758 335.72758 31822.051 31822.051 -2078.1429 -2078.1429 249000 -17149.003 -17149.003 -17231.88 -17231.88 320.74333 320.74333 31840.844 31840.844 -3901.9264 -3901.9264 Loop time of 17.926 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.785 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 | 17.849 | 17.849 | 17.849 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010911 | 0.010911 | 0.010911 | 0.0 | 0.06 Output | 2.1781e-05 | 2.1781e-05 | 2.1781e-05 | 0.0 | 0.00 Modify | 0.061339 | 0.061339 | 0.061339 | 0.0 | 0.34 Other | | 0.004733 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.354092142624, Press = 0.390234262745912 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -17149.003 -17149.003 -17231.88 -17231.88 320.74333 320.74333 31840.844 31840.844 -3901.9264 -3901.9264 250000 -17144.98 -17144.98 -17229.804 -17229.804 328.27794 328.27794 31828.154 31828.154 -2329.1591 -2329.1591 Loop time of 17.9454 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.985 hours/ns, 55.725 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 | 17.868 | 17.868 | 17.868 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011014 | 0.011014 | 0.011014 | 0.0 | 0.06 Output | 3.0216e-05 | 3.0216e-05 | 3.0216e-05 | 0.0 | 0.00 Modify | 0.06134 | 0.06134 | 0.06134 | 0.0 | 0.34 Other | | 0.004778 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.347169513846, Press = 0.373557361648198 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -17144.98 -17144.98 -17229.804 -17229.804 328.27794 328.27794 31828.154 31828.154 -2329.1591 -2329.1591 251000 -17146.99 -17146.99 -17233.694 -17233.694 335.55662 335.55662 31813.319 31813.319 -1245.8598 -1245.8598 Loop time of 17.947 on 1 procs for 1000 steps with 2000 atoms Performance: 4.814 ns/day, 4.985 hours/ns, 55.720 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.87 | 17.87 | 17.87 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010946 | 0.010946 | 0.010946 | 0.0 | 0.06 Output | 2.143e-05 | 2.143e-05 | 2.143e-05 | 0.0 | 0.00 Modify | 0.061316 | 0.061316 | 0.061316 | 0.0 | 0.34 Other | | 0.004747 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.339937477379, Press = 0.342744270482681 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -17146.99 -17146.99 -17233.694 -17233.694 335.55662 335.55662 31813.319 31813.319 -1245.8598 -1245.8598 252000 -17141.779 -17141.779 -17231.529 -17231.529 347.34132 347.34132 31824.684 31824.684 -2099.4038 -2099.4038 Loop time of 17.9744 on 1 procs for 1000 steps with 2000 atoms Performance: 4.807 ns/day, 4.993 hours/ns, 55.635 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 | 17.897 | 17.897 | 17.897 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01094 | 0.01094 | 0.01094 | 0.0 | 0.06 Output | 2.1931e-05 | 2.1931e-05 | 2.1931e-05 | 0.0 | 0.00 Modify | 0.061349 | 0.061349 | 0.061349 | 0.0 | 0.34 Other | | 0.004755 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.348005089159, Press = 0.264580388697172 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -17141.779 -17141.779 -17231.529 -17231.529 347.34132 347.34132 31824.684 31824.684 -2099.4038 -2099.4038 253000 -17147.602 -17147.602 -17233.1 -17233.1 330.88525 330.88525 31809.922 31809.922 -914.09562 -914.09562 Loop time of 17.9621 on 1 procs for 1000 steps with 2000 atoms Performance: 4.810 ns/day, 4.989 hours/ns, 55.673 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 | 17.885 | 17.885 | 17.885 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010995 | 0.010995 | 0.010995 | 0.0 | 0.06 Output | 3.0336e-05 | 3.0336e-05 | 3.0336e-05 | 0.0 | 0.00 Modify | 0.061367 | 0.061367 | 0.061367 | 0.0 | 0.34 Other | | 0.004743 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350417471747, Press = 0.399999099650139 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -17147.602 -17147.602 -17233.1 -17233.1 330.88525 330.88525 31809.922 31809.922 -914.09562 -914.09562 254000 -17144.707 -17144.707 -17230.543 -17230.543 332.1924 332.1924 31811.185 31811.185 -710.75599 -710.75599 Loop time of 17.9259 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.785 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 | 17.849 | 17.849 | 17.849 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010969 | 0.010969 | 0.010969 | 0.0 | 0.06 Output | 2.1911e-05 | 2.1911e-05 | 2.1911e-05 | 0.0 | 0.00 Modify | 0.061328 | 0.061328 | 0.061328 | 0.0 | 0.34 Other | | 0.004757 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.343889126883, Press = 0.337561714968986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -17144.707 -17144.707 -17230.543 -17230.543 332.1924 332.1924 31811.185 31811.185 -710.75599 -710.75599 255000 -17149.155 -17149.155 -17234.181 -17234.181 329.06009 329.06009 31813.993 31813.993 -1469.6299 -1469.6299 Loop time of 17.9333 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.762 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 | 17.856 | 17.856 | 17.856 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010979 | 0.010979 | 0.010979 | 0.0 | 0.06 Output | 2.1952e-05 | 2.1952e-05 | 2.1952e-05 | 0.0 | 0.00 Modify | 0.061328 | 0.061328 | 0.061328 | 0.0 | 0.34 Other | | 0.004738 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.330915223823, Press = 0.313248172786608 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -17149.155 -17149.155 -17234.181 -17234.181 329.06009 329.06009 31813.993 31813.993 -1469.6299 -1469.6299 256000 -17146.058 -17146.058 -17231.682 -17231.682 331.37245 331.37245 31819.328 31819.328 -1606.1231 -1606.1231 Loop time of 17.9505 on 1 procs for 1000 steps with 2000 atoms Performance: 4.813 ns/day, 4.986 hours/ns, 55.709 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 | 17.873 | 17.873 | 17.873 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010986 | 0.010986 | 0.010986 | 0.0 | 0.06 Output | 2.7592e-05 | 2.7592e-05 | 2.7592e-05 | 0.0 | 0.00 Modify | 0.061356 | 0.061356 | 0.061356 | 0.0 | 0.34 Other | | 0.004749 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.329210773859, Press = 0.40587619951452 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -17146.058 -17146.058 -17231.682 -17231.682 331.37245 331.37245 31819.328 31819.328 -1606.1231 -1606.1231 257000 -17148.309 -17148.309 -17233.466 -17233.466 329.56845 329.56845 31829.393 31829.393 -2924.3179 -2924.3179 Loop time of 17.9233 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.979 hours/ns, 55.793 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 | 17.846 | 17.846 | 17.846 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010921 | 0.010921 | 0.010921 | 0.0 | 0.06 Output | 2.2011e-05 | 2.2011e-05 | 2.2011e-05 | 0.0 | 0.00 Modify | 0.061352 | 0.061352 | 0.061352 | 0.0 | 0.34 Other | | 0.004734 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.328171243213, Press = 0.375441166025807 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -17148.309 -17148.309 -17233.466 -17233.466 329.56845 329.56845 31829.393 31829.393 -2924.3179 -2924.3179 258000 -17143.046 -17143.046 -17231.563 -17231.563 342.57026 342.57026 31814.885 31814.885 -1126.2166 -1126.2166 Loop time of 17.9377 on 1 procs for 1000 steps with 2000 atoms Performance: 4.817 ns/day, 4.983 hours/ns, 55.749 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 | 17.861 | 17.861 | 17.861 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01096 | 0.01096 | 0.01096 | 0.0 | 0.06 Output | 2.152e-05 | 2.152e-05 | 2.152e-05 | 0.0 | 0.00 Modify | 0.061341 | 0.061341 | 0.061341 | 0.0 | 0.34 Other | | 0.004757 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.332189646581, Press = 0.392218757010673 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -17143.046 -17143.046 -17231.563 -17231.563 342.57026 342.57026 31814.885 31814.885 -1126.2166 -1126.2166 259000 -17146.537 -17146.537 -17233 -17233 334.62258 334.62258 31826.663 31826.663 -2502.5591 -2502.5591 Loop time of 17.9422 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.984 hours/ns, 55.735 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 | 17.865 | 17.865 | 17.865 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010937 | 0.010937 | 0.010937 | 0.0 | 0.06 Output | 2.169e-05 | 2.169e-05 | 2.169e-05 | 0.0 | 0.00 Modify | 0.061366 | 0.061366 | 0.061366 | 0.0 | 0.34 Other | | 0.00475 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.331434736753, Press = 0.424586404141909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -17146.537 -17146.537 -17233 -17233 334.62258 334.62258 31826.663 31826.663 -2502.5591 -2502.5591 260000 -17143.71 -17143.71 -17231.185 -17231.185 338.5352 338.5352 31842.597 31842.597 -3751.8086 -3751.8086 Loop time of 17.9442 on 1 procs for 1000 steps with 2000 atoms Performance: 4.815 ns/day, 4.985 hours/ns, 55.728 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 | 17.867 | 17.867 | 17.867 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010996 | 0.010996 | 0.010996 | 0.0 | 0.06 Output | 2.8433e-05 | 2.8433e-05 | 2.8433e-05 | 0.0 | 0.00 Modify | 0.061372 | 0.061372 | 0.061372 | 0.0 | 0.34 Other | | 0.004761 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.328807165115, Press = 0.473016721420492 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -17143.71 -17143.71 -17231.185 -17231.185 338.5352 338.5352 31842.597 31842.597 -3751.8086 -3751.8086 261000 -17148.302 -17148.302 -17233.027 -17233.027 327.89467 327.89467 31842.319 31842.319 -4097.7736 -4097.7736 Loop time of 17.8874 on 1 procs for 1000 steps with 2000 atoms Performance: 4.830 ns/day, 4.969 hours/ns, 55.905 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 | 17.81 | 17.81 | 17.81 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010911 | 0.010911 | 0.010911 | 0.0 | 0.06 Output | 2.1861e-05 | 2.1861e-05 | 2.1861e-05 | 0.0 | 0.00 Modify | 0.061331 | 0.061331 | 0.061331 | 0.0 | 0.34 Other | | 0.004744 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.330566690202, Press = 0.44317962320047 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -17148.302 -17148.302 -17233.027 -17233.027 327.89467 327.89467 31842.319 31842.319 -4097.7736 -4097.7736 262000 -17142.459 -17142.459 -17230.298 -17230.298 339.9457 339.9457 31840.176 31840.176 -3480.427 -3480.427 Loop time of 17.9251 on 1 procs for 1000 steps with 2000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.788 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 | 17.848 | 17.848 | 17.848 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010906 | 0.010906 | 0.010906 | 0.0 | 0.06 Output | 2.2031e-05 | 2.2031e-05 | 2.2031e-05 | 0.0 | 0.00 Modify | 0.061363 | 0.061363 | 0.061363 | 0.0 | 0.34 Other | | 0.004748 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.338351547548, Press = 0.289286328691491 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -17142.459 -17142.459 -17230.298 -17230.298 339.9457 339.9457 31840.176 31840.176 -3480.427 -3480.427 263000 -17145.076 -17145.076 -17231.477 -17231.477 334.38135 334.38135 31836.959 31836.959 -3323.8925 -3323.8925 Loop time of 17.9397 on 1 procs for 1000 steps with 2000 atoms Performance: 4.816 ns/day, 4.983 hours/ns, 55.742 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.862 | 17.862 | 17.862 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010991 | 0.010991 | 0.010991 | 0.0 | 0.06 Output | 2.9165e-05 | 2.9165e-05 | 2.9165e-05 | 0.0 | 0.00 Modify | 0.061409 | 0.061409 | 0.061409 | 0.0 | 0.34 Other | | 0.004753 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.342962369648, Press = 0.281333116223235 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 263000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -17145.076 -17145.076 -17231.477 -17231.477 334.38135 334.38135 31836.959 31836.959 -3323.8925 -3323.8925 264000 -17144.791 -17144.791 -17233.615 -17233.615 343.75975 343.75975 31836.879 31836.879 -3477.2141 -3477.2141 Loop time of 17.9275 on 1 procs for 1000 steps with 2000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.780 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 | 17.85 | 17.85 | 17.85 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010966 | 0.010966 | 0.010966 | 0.0 | 0.06 Output | 2.15e-05 | 2.15e-05 | 2.15e-05 | 0.0 | 0.00 Modify | 0.061383 | 0.061383 | 0.061383 | 0.0 | 0.34 Other | | 0.004737 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353473055254, Press = 0.332564867302653 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 264000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -17144.791 -17144.791 -17233.615 -17233.615 343.75975 343.75975 31836.879 31836.879 -3477.2141 -3477.2141 265000 -17145.78 -17145.78 -17231.503 -17231.503 331.75578 331.75578 31823.344 31823.344 -2062.2437 -2062.2437 Loop time of 17.9042 on 1 procs for 1000 steps with 2000 atoms Performance: 4.826 ns/day, 4.973 hours/ns, 55.853 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 | 17.827 | 17.827 | 17.827 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010995 | 0.010995 | 0.010995 | 0.0 | 0.06 Output | 2.1801e-05 | 2.1801e-05 | 2.1801e-05 | 0.0 | 0.00 Modify | 0.06129 | 0.06129 | 0.06129 | 0.0 | 0.34 Other | | 0.004739 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.351657021439, Press = 0.320401469889546 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 265000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -17145.78 -17145.78 -17231.503 -17231.503 331.75578 331.75578 31823.344 31823.344 -2062.2437 -2062.2437 266000 -17151.448 -17151.448 -17236.774 -17236.774 330.21986 330.21986 31816.146 31816.146 -1990.7458 -1990.7458 Loop time of 17.9303 on 1 procs for 1000 steps with 2000 atoms Performance: 4.819 ns/day, 4.981 hours/ns, 55.771 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.853 | 17.853 | 17.853 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010944 | 0.010944 | 0.010944 | 0.0 | 0.06 Output | 2.7341e-05 | 2.7341e-05 | 2.7341e-05 | 0.0 | 0.00 Modify | 0.061347 | 0.061347 | 0.061347 | 0.0 | 0.34 Other | | 0.004759 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.344430896973, Press = 0.336376910738935 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 266000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -17151.448 -17151.448 -17236.774 -17236.774 330.21986 330.21986 31816.146 31816.146 -1990.7458 -1990.7458 267000 -17146.123 -17146.123 -17234.239 -17234.239 341.01795 341.01795 31802.813 31802.813 -286.51697 -286.51697 Loop time of 17.9324 on 1 procs for 1000 steps with 2000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.765 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 | 17.855 | 17.855 | 17.855 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010945 | 0.010945 | 0.010945 | 0.0 | 0.06 Output | 2.1771e-05 | 2.1771e-05 | 2.1771e-05 | 0.0 | 0.00 Modify | 0.06136 | 0.06136 | 0.06136 | 0.0 | 0.34 Other | | 0.004755 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.343326601624, Press = 0.257336136186829 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 267000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -17146.123 -17146.123 -17234.239 -17234.239 341.01795 341.01795 31802.813 31802.813 -286.51697 -286.51697 268000 -17148.324 -17148.324 -17232.134 -17232.134 324.35409 324.35409 31788.516 31788.516 1215.6466 1215.6466 Loop time of 17.9528 on 1 procs for 1000 steps with 2000 atoms Performance: 4.813 ns/day, 4.987 hours/ns, 55.702 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 | 17.876 | 17.876 | 17.876 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010959 | 0.010959 | 0.010959 | 0.0 | 0.06 Output | 2.149e-05 | 2.149e-05 | 2.149e-05 | 0.0 | 0.00 Modify | 0.061325 | 0.061325 | 0.061325 | 0.0 | 0.34 Other | | 0.00474 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.34985158027, Press = 0.230853931943977 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 268000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -17148.324 -17148.324 -17232.134 -17232.134 324.35409 324.35409 31788.516 31788.516 1215.6466 1215.6466 269000 -17146.272 -17146.272 -17234.629 -17234.629 341.95082 341.95082 31786.325 31786.325 1244.7171 1244.7171 Loop time of 17.9176 on 1 procs for 1000 steps with 2000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.811 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 | 17.841 | 17.841 | 17.841 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010983 | 0.010983 | 0.010983 | 0.0 | 0.06 Output | 2.147e-05 | 2.147e-05 | 2.147e-05 | 0.0 | 0.00 Modify | 0.061315 | 0.061315 | 0.061315 | 0.0 | 0.34 Other | | 0.004752 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350866991209, Press = 0.0442125676256088 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 269000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -17146.272 -17146.272 -17234.629 -17234.629 341.95082 341.95082 31786.325 31786.325 1244.7171 1244.7171 270000 -17145.87 -17145.87 -17231.429 -17231.429 331.12136 331.12136 31778.451 31778.451 2386.5755 2386.5755 Loop time of 17.9758 on 1 procs for 1000 steps with 2000 atoms Performance: 4.806 ns/day, 4.993 hours/ns, 55.630 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 | 17.899 | 17.899 | 17.899 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010959 | 0.010959 | 0.010959 | 0.0 | 0.06 Output | 2.9145e-05 | 2.9145e-05 | 2.9145e-05 | 0.0 | 0.00 Modify | 0.061327 | 0.061327 | 0.061327 | 0.0 | 0.34 Other | | 0.004756 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 31801.5584182149 LAMMPS calculation completed