LAMMPS (30 Jul 2021) 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 = 3.5200244 3.5200244 3.5200244 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200244 35.200244 35.200244) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200244 35.200244 35.200244) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43615.1131909852 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_532072268679_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17665.615 -17665.615 -17796.471 -17796.471 253.15 253.15 43615.113 43615.113 3204.6332 3204.6332 1000 -17525.166 -17525.166 -17656.058 -17656.058 253.21882 253.21882 43923.732 43923.732 -1680.2971 -1680.2971 Loop time of 67.0755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.632 hours/ns, 14.909 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.313 | 66.313 | 66.313 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.18 Output | 0.0004989 | 0.0004989 | 0.0004989 | 0.0 | 0.00 Modify | 0.55207 | 0.55207 | 0.55207 | 0.0 | 0.82 Other | | 0.0871 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000.0 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17525.166 -17525.166 -17656.058 -17656.058 253.21882 253.21882 43923.732 43923.732 -1680.2971 -1680.2971 2000 -17534.696 -17534.696 -17658.907 -17658.907 240.29545 240.29545 43850.522 43850.522 732.38632 732.38632 Loop time of 70.2786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.522 hours/ns, 14.229 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 | 69.503 | 69.503 | 69.503 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12863 | 0.12863 | 0.12863 | 0.0 | 0.18 Output | 0.00023173 | 0.00023173 | 0.00023173 | 0.0 | 0.00 Modify | 0.56523 | 0.56523 | 0.56523 | 0.0 | 0.80 Other | | 0.08129 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889566.0 ave 889566 max 889566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889566 Ave neighs/atom = 222.39150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17534.696 -17534.696 -17658.907 -17658.907 240.29545 240.29545 43850.522 43850.522 732.38632 732.38632 3000 -17531.837 -17531.837 -17666.737 -17666.737 260.97405 260.97405 43880.25 43880.25 -504.08971 -504.08971 Loop time of 71.4223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.840 hours/ns, 14.001 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 | 70.635 | 70.635 | 70.635 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13046 | 0.13046 | 0.13046 | 0.0 | 0.18 Output | 0.00024224 | 0.00024224 | 0.00024224 | 0.0 | 0.00 Modify | 0.5746 | 0.5746 | 0.5746 | 0.0 | 0.80 Other | | 0.08223 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890664.0 ave 890664 max 890664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890664 Ave neighs/atom = 222.66600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17531.837 -17531.837 -17666.737 -17666.737 260.97405 260.97405 43880.25 43880.25 -504.08971 -504.08971 4000 -17531.061 -17531.061 -17660.915 -17660.915 251.21284 251.21284 43881.797 43881.797 -229.10306 -229.10306 Loop time of 68.1646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.935 hours/ns, 14.670 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 | 67.406 | 67.406 | 67.406 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12585 | 0.12585 | 0.12585 | 0.0 | 0.18 Output | 0.00025106 | 0.00025106 | 0.00025106 | 0.0 | 0.00 Modify | 0.55192 | 0.55192 | 0.55192 | 0.0 | 0.81 Other | | 0.08091 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891088.0 ave 891088 max 891088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891088 Ave neighs/atom = 222.77200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17531.061 -17531.061 -17660.915 -17660.915 251.21284 251.21284 43881.797 43881.797 -229.10306 -229.10306 5000 -17534.44 -17534.44 -17664.899 -17664.899 252.38234 252.38234 43848.709 43848.709 644.31547 644.31547 Loop time of 71.5535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.876 hours/ns, 13.976 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 | 70.762 | 70.762 | 70.762 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13157 | 0.13157 | 0.13157 | 0.0 | 0.18 Output | 0.00018419 | 0.00018419 | 0.00018419 | 0.0 | 0.00 Modify | 0.57787 | 0.57787 | 0.57787 | 0.0 | 0.81 Other | | 0.08219 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889926.0 ave 889926 max 889926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889926 Ave neighs/atom = 222.48150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.355995016451, Press = 137.546554856439 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17534.44 -17534.44 -17664.899 -17664.899 252.38234 252.38234 43848.709 43848.709 644.31547 644.31547 6000 -17530.023 -17530.023 -17660.588 -17660.588 252.58753 252.58753 43910.081 43910.081 -1520.8302 -1520.8302 Loop time of 71.4869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.209 ns/day, 19.857 hours/ns, 13.989 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 | 70.683 | 70.683 | 70.683 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1318 | 0.1318 | 0.1318 | 0.0 | 0.18 Output | 0.00018146 | 0.00018146 | 0.00018146 | 0.0 | 0.00 Modify | 0.59041 | 0.59041 | 0.59041 | 0.0 | 0.83 Other | | 0.08196 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891118.0 ave 891118 max 891118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891118 Ave neighs/atom = 222.77950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.796514773617, Press = -6.52463883143261 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17530.023 -17530.023 -17660.588 -17660.588 252.58753 252.58753 43910.081 43910.081 -1520.8302 -1520.8302 7000 -17535.136 -17535.136 -17663.666 -17663.666 248.65182 248.65182 43817.943 43817.943 1905.6806 1905.6806 Loop time of 71.4266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.841 hours/ns, 14.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.622 | 70.622 | 70.622 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13108 | 0.13108 | 0.13108 | 0.0 | 0.18 Output | 0.00020175 | 0.00020175 | 0.00020175 | 0.0 | 0.00 Modify | 0.59034 | 0.59034 | 0.59034 | 0.0 | 0.83 Other | | 0.08271 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889966.0 ave 889966 max 889966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889966 Ave neighs/atom = 222.49150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.999231177385, Press = -4.59859876489443 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17535.136 -17535.136 -17663.666 -17663.666 248.65182 248.65182 43817.943 43817.943 1905.6806 1905.6806 8000 -17531.736 -17531.736 -17663.652 -17663.652 255.20072 255.20072 43917.479 43917.479 -1874.7179 -1874.7179 Loop time of 69.5236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.312 hours/ns, 14.384 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 | 68.741 | 68.741 | 68.741 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12821 | 0.12821 | 0.12821 | 0.0 | 0.18 Output | 0.00019609 | 0.00019609 | 0.00019609 | 0.0 | 0.00 Modify | 0.57457 | 0.57457 | 0.57457 | 0.0 | 0.83 Other | | 0.07948 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891024.0 ave 891024 max 891024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891024 Ave neighs/atom = 222.75600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.995208113221, Press = 9.41041607741633 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17531.736 -17531.736 -17663.652 -17663.652 255.20072 255.20072 43917.479 43917.479 -1874.7179 -1874.7179 9000 -17532.943 -17532.943 -17663.69 -17663.69 252.93848 252.93848 43860.121 43860.121 355.1731 355.1731 Loop time of 67.5975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.777 hours/ns, 14.793 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.84 | 66.84 | 66.84 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12441 | 0.12441 | 0.12441 | 0.0 | 0.18 Output | 0.00035161 | 0.00035161 | 0.00035161 | 0.0 | 0.00 Modify | 0.55844 | 0.55844 | 0.55844 | 0.0 | 0.83 Other | | 0.07428 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890074.0 ave 890074 max 890074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890074 Ave neighs/atom = 222.51850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.340149599699, Press = -4.20288873019639 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17532.943 -17532.943 -17663.69 -17663.69 252.93848 252.93848 43860.121 43860.121 355.1731 355.1731 10000 -17530.1 -17530.1 -17661.693 -17661.693 254.57598 254.57598 43870.125 43870.125 15.048018 15.048018 Loop time of 68.8549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.126 hours/ns, 14.523 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.085 | 68.085 | 68.085 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 0.19 Output | 0.00018641 | 0.00018641 | 0.00018641 | 0.0 | 0.00 Modify | 0.56533 | 0.56533 | 0.56533 | 0.0 | 0.82 Other | | 0.07666 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890480.0 ave 890480 max 890480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890480 Ave neighs/atom = 222.62000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391400049396, Press = 2.01417136575342 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17530.1 -17530.1 -17661.693 -17661.693 254.57598 254.57598 43870.125 43870.125 15.048018 15.048018 11000 -17532.148 -17532.148 -17662.111 -17662.111 251.42078 251.42078 43869.009 43869.009 89.260238 89.260238 Loop time of 69.0497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.180 hours/ns, 14.482 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.277 | 68.277 | 68.277 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12731 | 0.12731 | 0.12731 | 0.0 | 0.18 Output | 0.00018988 | 0.00018988 | 0.00018988 | 0.0 | 0.00 Modify | 0.56862 | 0.56862 | 0.56862 | 0.0 | 0.82 Other | | 0.07615 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890454.0 ave 890454 max 890454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890454 Ave neighs/atom = 222.61350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.336073798364, Press = -1.20917643080751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17532.148 -17532.148 -17662.111 -17662.111 251.42078 251.42078 43869.009 43869.009 89.260238 89.260238 12000 -17531.864 -17531.864 -17663.3 -17663.3 254.27201 254.27201 43877.504 43877.504 -292.5889 -292.5889 Loop time of 69.1522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.209 hours/ns, 14.461 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.38 | 68.38 | 68.38 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12771 | 0.12771 | 0.12771 | 0.0 | 0.18 Output | 0.00018595 | 0.00018595 | 0.00018595 | 0.0 | 0.00 Modify | 0.569 | 0.569 | 0.569 | 0.0 | 0.82 Other | | 0.07543 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890460.0 ave 890460 max 890460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890460 Ave neighs/atom = 222.61500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.559033461934, Press = 1.4456049991192 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17531.864 -17531.864 -17663.3 -17663.3 254.27201 254.27201 43877.504 43877.504 -292.5889 -292.5889 13000 -17530.642 -17530.642 -17664.789 -17664.789 259.51576 259.51576 43869.08 43869.08 184.16321 184.16321 Loop time of 65.136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.326 ns/day, 18.093 hours/ns, 15.352 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 | 64.403 | 64.403 | 64.403 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1203 | 0.1203 | 0.1203 | 0.0 | 0.18 Output | 0.00018713 | 0.00018713 | 0.00018713 | 0.0 | 0.00 Modify | 0.53946 | 0.53946 | 0.53946 | 0.0 | 0.83 Other | | 0.0731 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890530.0 ave 890530 max 890530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890530 Ave neighs/atom = 222.63250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.616022872832, Press = -2.05134171553914 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17530.642 -17530.642 -17664.789 -17664.789 259.51576 259.51576 43869.08 43869.08 184.16321 184.16321 14000 -17533.053 -17533.053 -17661.839 -17661.839 249.14462 249.14462 43857.981 43857.981 611.47892 611.47892 Loop time of 69.0817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.189 hours/ns, 14.476 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.309 | 68.309 | 68.309 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12771 | 0.12771 | 0.12771 | 0.0 | 0.18 Output | 0.00021166 | 0.00021166 | 0.00021166 | 0.0 | 0.00 Modify | 0.56934 | 0.56934 | 0.56934 | 0.0 | 0.82 Other | | 0.07542 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890782.0 ave 890782 max 890782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890782 Ave neighs/atom = 222.69550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.798577893824, Press = 1.94655842370445 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17533.053 -17533.053 -17661.839 -17661.839 249.14462 249.14462 43857.981 43857.981 611.47892 611.47892 15000 -17528.295 -17528.295 -17661.006 -17661.006 256.73859 256.73859 43901.832 43901.832 -1010.1496 -1010.1496 Loop time of 69.214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.226 hours/ns, 14.448 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 | 68.441 | 68.441 | 68.441 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12775 | 0.12775 | 0.12775 | 0.0 | 0.18 Output | 0.00021105 | 0.00021105 | 0.00021105 | 0.0 | 0.00 Modify | 0.56859 | 0.56859 | 0.56859 | 0.0 | 0.82 Other | | 0.07613 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890826.0 ave 890826 max 890826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890826 Ave neighs/atom = 222.70650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.776502154547, Press = -3.32973243160527 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17528.295 -17528.295 -17661.006 -17661.006 256.73859 256.73859 43901.832 43901.832 -1010.1496 -1010.1496 16000 -17534.588 -17534.588 -17664.534 -17664.534 251.39039 251.39039 43819.667 43819.667 1988.0486 1988.0486 Loop time of 69.2421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.234 hours/ns, 14.442 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 | 68.466 | 68.466 | 68.466 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12824 | 0.12824 | 0.12824 | 0.0 | 0.19 Output | 0.00018446 | 0.00018446 | 0.00018446 | 0.0 | 0.00 Modify | 0.57131 | 0.57131 | 0.57131 | 0.0 | 0.83 Other | | 0.0763 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890492.0 ave 890492 max 890492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890492 Ave neighs/atom = 222.62300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.755983953564, Press = 3.06345893781653 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17534.588 -17534.588 -17664.534 -17664.534 251.39039 251.39039 43819.667 43819.667 1988.0486 1988.0486 17000 -17530.286 -17530.286 -17664.389 -17664.389 259.43032 259.43032 43929.494 43929.494 -2274.4159 -2274.4159 Loop time of 69.2371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.233 hours/ns, 14.443 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 | 68.463 | 68.463 | 68.463 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12801 | 0.12801 | 0.12801 | 0.0 | 0.18 Output | 0.00018601 | 0.00018601 | 0.00018601 | 0.0 | 0.00 Modify | 0.56853 | 0.56853 | 0.56853 | 0.0 | 0.82 Other | | 0.07766 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891392.0 ave 891392 max 891392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891392 Ave neighs/atom = 222.84800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.836213268857, Press = -1.48827171448688 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17530.286 -17530.286 -17664.389 -17664.389 259.43032 259.43032 43929.494 43929.494 -2274.4159 -2274.4159 18000 -17533.354 -17533.354 -17662.79 -17662.79 250.40378 250.40378 43847.391 43847.391 907.96473 907.96473 Loop time of 69.1914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.220 hours/ns, 14.453 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.418 | 68.418 | 68.418 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 0.18 Output | 0.00018767 | 0.00018767 | 0.00018767 | 0.0 | 0.00 Modify | 0.56977 | 0.56977 | 0.56977 | 0.0 | 0.82 Other | | 0.07571 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890244.0 ave 890244 max 890244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890244 Ave neighs/atom = 222.56100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.77908303779, Press = -0.106880519203827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17533.354 -17533.354 -17662.79 -17662.79 250.40378 250.40378 43847.391 43847.391 907.96473 907.96473 19000 -17533.75 -17533.75 -17664.289 -17664.289 252.53632 252.53632 43891.52 43891.52 -875.2291 -875.2291 Loop time of 69.2156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.227 hours/ns, 14.448 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.444 | 68.444 | 68.444 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12749 | 0.12749 | 0.12749 | 0.0 | 0.18 Output | 0.00018567 | 0.00018567 | 0.00018567 | 0.0 | 0.00 Modify | 0.56849 | 0.56849 | 0.56849 | 0.0 | 0.82 Other | | 0.07574 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890926.0 ave 890926 max 890926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890926 Ave neighs/atom = 222.73150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.791132519591, Press = 0.341374527588021 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17533.75 -17533.75 -17664.289 -17664.289 252.53632 252.53632 43891.52 43891.52 -875.2291 -875.2291 20000 -17532.707 -17532.707 -17660.7 -17660.7 247.61177 247.61177 43858.741 43858.741 573.5017 573.5017 Loop time of 69.2171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.227 hours/ns, 14.447 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 | 68.445 | 68.445 | 68.445 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12781 | 0.12781 | 0.12781 | 0.0 | 0.18 Output | 0.00018965 | 0.00018965 | 0.00018965 | 0.0 | 0.00 Modify | 0.56893 | 0.56893 | 0.56893 | 0.0 | 0.82 Other | | 0.07565 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890584.0 ave 890584 max 890584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890584 Ave neighs/atom = 222.64600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.625034260276, Press = -1.45015680996586 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17532.707 -17532.707 -17660.7 -17660.7 247.61177 247.61177 43858.741 43858.741 573.5017 573.5017 21000 -17534.836 -17534.836 -17665.507 -17665.507 252.79167 252.79167 43886.801 43886.801 -694.65836 -694.65836 Loop time of 54.7359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.578 ns/day, 15.204 hours/ns, 18.270 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 | 54.108 | 54.108 | 54.108 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1023 | 0.1023 | 0.1023 | 0.0 | 0.19 Output | 0.00024029 | 0.00024029 | 0.00024029 | 0.0 | 0.00 Modify | 0.46025 | 0.46025 | 0.46025 | 0.0 | 0.84 Other | | 0.06502 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890536.0 ave 890536 max 890536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890536 Ave neighs/atom = 222.63400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.579186222835, Press = 2.05951090752888 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17534.836 -17534.836 -17665.507 -17665.507 252.79167 252.79167 43886.801 43886.801 -694.65836 -694.65836 22000 -17533.196 -17533.196 -17662.715 -17662.715 250.56408 250.56408 43859.175 43859.175 496.13195 496.13195 Loop time of 53.2005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.624 ns/day, 14.778 hours/ns, 18.797 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.589 | 52.589 | 52.589 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099307 | 0.099307 | 0.099307 | 0.0 | 0.19 Output | 0.00018808 | 0.00018808 | 0.00018808 | 0.0 | 0.00 Modify | 0.44589 | 0.44589 | 0.44589 | 0.0 | 0.84 Other | | 0.06584 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890464.0 ave 890464 max 890464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890464 Ave neighs/atom = 222.61600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.41454618445, Press = -3.83691994605767 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17533.196 -17533.196 -17662.715 -17662.715 250.56408 250.56408 43859.175 43859.175 496.13195 496.13195 23000 -17535.427 -17535.427 -17664.483 -17664.483 249.66625 249.66625 43854.685 43854.685 551.03712 551.03712 Loop time of 69.1836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.218 hours/ns, 14.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.414 | 68.414 | 68.414 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12759 | 0.12759 | 0.12759 | 0.0 | 0.18 Output | 0.00020226 | 0.00020226 | 0.00020226 | 0.0 | 0.00 Modify | 0.56683 | 0.56683 | 0.56683 | 0.0 | 0.82 Other | | 0.07518 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890700.0 ave 890700 max 890700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890700 Ave neighs/atom = 222.67500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.402529732345, Press = 2.61913590125397 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17535.427 -17535.427 -17664.483 -17664.483 249.66625 249.66625 43854.685 43854.685 551.03712 551.03712 24000 -17530.524 -17530.524 -17661.306 -17661.306 253.00664 253.00664 43894.707 43894.707 -834.15511 -834.15511 Loop time of 69.2037 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.223 hours/ns, 14.450 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.434 | 68.434 | 68.434 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12699 | 0.12699 | 0.12699 | 0.0 | 0.18 Output | 0.00018486 | 0.00018486 | 0.00018486 | 0.0 | 0.00 Modify | 0.56785 | 0.56785 | 0.56785 | 0.0 | 0.82 Other | | 0.0749 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890700.0 ave 890700 max 890700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890700 Ave neighs/atom = 222.67500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.326917131751, Press = -1.48050418534726 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17530.524 -17530.524 -17661.306 -17661.306 253.00664 253.00664 43894.707 43894.707 -834.15511 -834.15511 25000 -17536.108 -17536.108 -17664.439 -17664.439 248.26653 248.26653 43836.209 43836.209 1244.6318 1244.6318 Loop time of 69.1013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.195 hours/ns, 14.471 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.332 | 68.332 | 68.332 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12681 | 0.12681 | 0.12681 | 0.0 | 0.18 Output | 0.00018616 | 0.00018616 | 0.00018616 | 0.0 | 0.00 Modify | 0.56768 | 0.56768 | 0.56768 | 0.0 | 0.82 Other | | 0.07474 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890224.0 ave 890224 max 890224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890224 Ave neighs/atom = 222.55600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.271579087624, Press = 0.63996124941722 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17536.108 -17536.108 -17664.439 -17664.439 248.26653 248.26653 43836.209 43836.209 1244.6318 1244.6318 26000 -17530.866 -17530.866 -17663.521 -17663.521 256.63088 256.63088 43914.013 43914.013 -1734.9907 -1734.9907 Loop time of 69.0842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.190 hours/ns, 14.475 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pairair | 68.606 | 68.606 | 68.606 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12615 | 0.12615 | 0.12615 | 0.0 | 0.18 Output | 0.00016788 | 0.00016788 | 0.00016788 | 0.0 | 0.00 Modify | 0.56232 | 0.56232 | 0.56232 | 0.0 | 0.81 Other | | 0.07558 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890346.0 ave 890346 max 890346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890346 Ave neighs/atom = 222.58650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.901716117396, Press = 3.19817795279099 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17507.624 -17507.624 -17649.429 -17649.429 274.32985 274.32985 43888.089 43888.089 319.24194 319.24194 27000 -17514.484 -17514.484 -17652.557 -17652.557 267.11302 267.11302 43917.175 43917.175 -1102.9483 -1102.9483 Loop time of 69.319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.255 hours/ns, 14.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.557 | 68.557 | 68.557 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.126 | 0.126 | 0.126 | 0.0 | 0.18 Output | 0.00017426 | 0.00017426 | 0.00017426 | 0.0 | 0.00 Modify | 0.56134 | 0.56134 | 0.56134 | 0.0 | 0.81 Other | | 0.07491 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889480.0 ave 889480 max 889480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889480 Ave neighs/atom = 222.37000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886742056609, Press = 0.941244312768733 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17514.484 -17514.484 -17652.557 -17652.557 267.11302 267.11302 43917.175 43917.175 -1102.9483 -1102.9483 28000 -17509.544 -17509.544 -17654.239 -17654.239 279.92214 279.92214 43905.881 43905.881 -577.79371 -577.79371 Loop time of 69.2953 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.249 hours/ns, 14.431 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.535 | 68.535 | 68.535 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12578 | 0.12578 | 0.12578 | 0.0 | 0.18 Output | 0.00017451 | 0.00017451 | 0.00017451 | 0.0 | 0.00 Modify | 0.56005 | 0.56005 | 0.56005 | 0.0 | 0.81 Other | | 0.07441 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889478.0 ave 889478 max 889478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889478 Ave neighs/atom = 222.36950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.893350231586, Press = -0.0701776621256585 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17509.544 -17509.544 -17654.239 -17654.239 279.92214 279.92214 43905.881 43905.881 -577.79371 -577.79371 29000 -17507.787 -17507.787 -17653.115 -17653.115 281.14577 281.14577 43893.386 43893.386 1.705695 1.705695 Loop time of 69.232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.231 hours/ns, 14.444 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.471 | 68.471 | 68.471 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12579 | 0.12579 | 0.12579 | 0.0 | 0.18 Output | 0.00016827 | 0.00016827 | 0.00016827 | 0.0 | 0.00 Modify | 0.56042 | 0.56042 | 0.56042 | 0.0 | 0.81 Other | | 0.07452 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889596.0 ave 889596 max 889596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889596 Ave neighs/atom = 222.39900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875701996103, Press = -0.0710987199086798 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17507.787 -17507.787 -17653.115 -17653.115 281.14577 281.14577 43893.386 43893.386 1.705695 1.705695 30000 -17507.638 -17507.638 -17652.61 -17652.61 280.45649 280.45649 43861.963 43861.963 1342.9381 1342.9381 Loop time of 56.5388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.528 ns/day, 15.705 hours/ns, 17.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.895 | 55.895 | 55.895 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10398 | 0.10398 | 0.10398 | 0.0 | 0.18 Output | 0.00010284 | 0.00010284 | 0.00010284 | 0.0 | 0.00 Modify | 0.47194 | 0.47194 | 0.47194 | 0.0 | 0.83 Other | | 0.06794 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890012.0 ave 890012 max 890012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890012 Ave neighs/atom = 222.50300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.905966283947, Press = 0.215257220275094 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17507.638 -17507.638 -17652.61 -17652.61 280.45649 280.45649 43861.963 43861.963 1342.9381 1342.9381 31000 -17511.035 -17511.035 -17649.795 -17649.795 268.44043 268.44043 43851.12 43851.12 1773.5357 1773.5357 Loop time of 53.8125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.948 hours/ns, 18.583 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.205 | 53.205 | 53.205 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099073 | 0.099073 | 0.099073 | 0.0 | 0.18 Output | 0.00018335 | 0.00018335 | 0.00018335 | 0.0 | 0.00 Modify | 0.44345 | 0.44345 | 0.44345 | 0.0 | 0.82 Other | | 0.06453 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890086.0 ave 890086 max 890086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890086 Ave neighs/atom = 222.52150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.924154291157, Press = 3.44231762905764 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17511.035 -17511.035 -17649.795 -17649.795 268.44043 268.44043 43851.12 43851.12 1773.5357 1773.5357 32000 -17510.862 -17510.862 -17650.952 -17650.952 271.01368 271.01368 43934.103 43934.103 -1557.054 -1557.054 Loop time of 69.2637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.240 hours/ns, 14.438 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.502 | 68.502 | 68.502 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12615 | 0.12615 | 0.12615 | 0.0 | 0.18 Output | 0.00017776 | 0.00017776 | 0.00017776 | 0.0 | 0.00 Modify | 0.56089 | 0.56089 | 0.56089 | 0.0 | 0.81 Other | | 0.07459 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890182.0 ave 890182 max 890182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890182 Ave neighs/atom = 222.54550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.013790536083, Press = 2.08047226107161 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17510.862 -17510.862 -17650.952 -17650.952 271.01368 271.01368 43934.103 43934.103 -1557.054 -1557.054 33000 -17507.025 -17507.025 -17648.426 -17648.426 273.54865 273.54865 43934.986 43934.986 -1469.9788 -1469.9788 Loop time of 69.1614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.211 hours/ns, 14.459 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.399 | 68.399 | 68.399 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12657 | 0.12657 | 0.12657 | 0.0 | 0.18 Output | 0.0001696 | 0.0001696 | 0.0001696 | 0.0 | 0.00 Modify | 0.56079 | 0.56079 | 0.56079 | 0.0 | 0.81 Other | | 0.07475 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889204.0 ave 889204 max 889204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889204 Ave neighs/atom = 222.30100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.025233235507, Press = -0.257599810169542 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17507.025 -17507.025 -17648.426 -17648.426 273.54865 273.54865 43934.986 43934.986 -1469.9788 -1469.9788 34000 -17511.204 -17511.204 -17650.686 -17650.686 269.83664 269.83664 43885.188 43885.188 404.43109 404.43109 Loop time of 69.1854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.218 hours/ns, 14.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.427 | 68.427 | 68.427 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12553 | 0.12553 | 0.12553 | 0.0 | 0.18 Output | 0.0001729 | 0.0001729 | 0.0001729 | 0.0 | 0.00 Modify | 0.55885 | 0.55885 | 0.55885 | 0.0 | 0.81 Other | | 0.07388 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889136.0 ave 889136 max 889136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889136 Ave neighs/atom = 222.28400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.056388577384, Press = -0.628896174340384 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17511.204 -17511.204 -17650.686 -17650.686 269.83664 269.83664 43885.188 43885.188 404.43109 404.43109 35000 -17511.46 -17511.46 -17655.743 -17655.743 279.12487 279.12487 43864.996 43864.996 1060.7051 1060.7051 Loop time of 63.3991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.611 hours/ns, 15.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.703 | 62.703 | 62.703 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11524 | 0.11524 | 0.11524 | 0.0 | 0.18 Output | 0.00014555 | 0.00014555 | 0.00014555 | 0.0 | 0.00 Modify | 0.51307 | 0.51307 | 0.51307 | 0.0 | 0.81 Other | | 0.06763 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889920.0 ave 889920 max 889920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889920 Ave neighs/atom = 222.48000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.122671577813, Press = 0.316364602742326 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17511.46 -17511.46 -17655.743 -17655.743 279.12487 279.12487 43864.996 43864.996 1060.7051 1060.7051 36000 -17509.072 -17509.072 -17650.815 -17650.815 274.21315 274.21315 43891.306 43891.306 124.66063 124.66063 Loop time of 69.1947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.221 hours/ns, 14.452 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.435 | 68.435 | 68.435 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12544 | 0.12544 | 0.12544 | 0.0 | 0.18 Output | 0.00018277 | 0.00018277 | 0.00018277 | 0.0 | 0.00 Modify | 0.56015 | 0.56015 | 0.56015 | 0.0 | 0.81 Other | | 0.07436 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890136.0 ave 890136 max 890136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890136 Ave neighs/atom = 222.53400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.11796739082, Press = 1.26883819448929 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17509.072 -17509.072 -17650.815 -17650.815 274.21315 274.21315 43891.306 43891.306 124.66063 124.66063 37000 -17513.345 -17513.345 -17652.692 -17652.692 269.57571 269.57571 43914.922 43914.922 -964.44845 -964.44845 Loop time of 69.1449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.207 hours/ns, 14.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.386 | 68.386 | 68.386 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12542 | 0.12542 | 0.12542 | 0.0 | 0.18 Output | 0.00017067 | 0.00017067 | 0.00017067 | 0.0 | 0.00 Modify | 0.55927 | 0.55927 | 0.55927 | 0.0 | 0.81 Other | | 0.07388 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889628.0 ave 889628 max 889628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889628 Ave neighs/atom = 222.40700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.05841731358, Press = 0.926523838151717 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17513.345 -17513.345 -17652.692 -17652.692 269.57571 269.57571 43914.922 43914.922 -964.44845 -964.44845 38000 -17511.632 -17511.632 -17651.195 -17651.195 269.99409 269.99409 43945.792 43945.792 -2127.4079 -2127.4079 Loop time of 69.1862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.218 hours/ns, 14.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.428 | 68.428 | 68.428 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.18 Output | 0.00017426 | 0.00017426 | 0.00017426 | 0.0 | 0.00 Modify | 0.55909 | 0.55909 | 0.55909 | 0.0 | 0.81 Other | | 0.07361 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889522.0 ave 889522 max 889522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889522 Ave neighs/atom = 222.38050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.051548242712, Press = -0.400902860929601 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17511.632 -17511.632 -17651.195 -17651.195 269.99409 269.99409 43945.792 43945.792 -2127.4079 -2127.4079 39000 -17510.568 -17510.568 -17652.668 -17652.668 274.90263 274.90263 43906.041 43906.041 -571.79009 -571.79009 Loop time of 69.1213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.200 hours/ns, 14.467 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.364 | 68.364 | 68.364 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12563 | 0.12563 | 0.12563 | 0.0 | 0.18 Output | 0.00018289 | 0.00018289 | 0.00018289 | 0.0 | 0.00 Modify | 0.55812 | 0.55812 | 0.55812 | 0.0 | 0.81 Other | | 0.07354 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888792.0 ave 888792 max 888792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888792 Ave neighs/atom = 222.19800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.006474328285, Press = -1.69070152930775 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17510.568 -17510.568 -17652.668 -17652.668 274.90263 274.90263 43906.041 43906.041 -571.79009 -571.79009 40000 -17516.139 -17516.139 -17655.686 -17655.686 269.96388 269.96388 43850.463 43850.463 1404.7542 1404.7542 Loop time of 69.2419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.234 hours/ns, 14.442 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.481 | 68.481 | 68.481 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12651 | 0.12651 | 0.12651 | 0.0 | 0.18 Output | 0.00017089 | 0.00017089 | 0.00017089 | 0.0 | 0.00 Modify | 0.55969 | 0.55969 | 0.55969 | 0.0 | 0.81 Other | | 0.07406 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889518.0 ave 889518 max 889518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889518 Ave neighs/atom = 222.37950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.98683251479, Press = -0.207702094168558 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17516.139 -17516.139 -17655.686 -17655.686 269.96388 269.96388 43850.463 43850.463 1404.7542 1404.7542 41000 -17509.048 -17509.048 -17653.341 -17653.341 279.14309 279.14309 43874.898 43874.898 742.46107 742.46107 Loop time of 69.1693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.214 hours/ns, 14.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.41 | 68.41 | 68.41 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12559 | 0.12559 | 0.12559 | 0.0 | 0.18 Output | 0.00016885 | 0.00016885 | 0.00016885 | 0.0 | 0.00 Modify | 0.55981 | 0.55981 | 0.55981 | 0.0 | 0.81 Other | | 0.07363 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890228.0 ave 890228 max 890228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890228 Ave neighs/atom = 222.55700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.961100543499, Press = 0.951114450309758 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17509.048 -17509.048 -17653.341 -17653.341 279.14309 279.14309 43874.898 43874.898 742.46107 742.46107 42000 -17509.749 -17509.749 -17651.751 -17651.751 274.71165 274.71165 43904.815 43904.815 -375.05886 -375.05886 Loop time of 69.1935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.220 hours/ns, 14.452 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.435 | 68.435 | 68.435 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12603 | 0.12603 | 0.12603 | 0.0 | 0.18 Output | 0.00017556 | 0.00017556 | 0.00017556 | 0.0 | 0.00 Modify | 0.55828 | 0.55828 | 0.55828 | 0.0 | 0.81 Other | | 0.07366 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890040.0 ave 890040 max 890040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890040 Ave neighs/atom = 222.51000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.955737007294, Press = 1.06539709694658 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17509.749 -17509.749 -17651.751 -17651.751 274.71165 274.71165 43904.815 43904.815 -375.05886 -375.05886 43000 -17513.703 -17513.703 -17652.634 -17652.634 268.77141 268.77141 43929.198 43929.198 -1476.9551 -1476.9551 Loop time of 69.1472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.208 hours/ns, 14.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.389 | 68.389 | 68.389 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12561 | 0.12561 | 0.12561 | 0.0 | 0.18 Output | 0.00017819 | 0.00017819 | 0.00017819 | 0.0 | 0.00 Modify | 0.55884 | 0.55884 | 0.55884 | 0.0 | 0.81 Other | | 0.07384 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889712.0 ave 889712 max 889712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889712 Ave neighs/atom = 222.42800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.964628419191, Press = 0.2185012482641 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17513.703 -17513.703 -17652.634 -17652.634 268.77141 268.77141 43929.198 43929.198 -1476.9551 -1476.9551 44000 -17510.906 -17510.906 -17650.733 -17650.733 270.50522 270.50522 43904.611 43904.611 -388.34397 -388.34397 Loop time of 69.1999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.222 hours/ns, 14.451 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.442 | 68.442 | 68.442 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 0.18 Output | 0.00017055 | 0.00017055 | 0.00017055 | 0.0 | 0.00 Modify | 0.55806 | 0.55806 | 0.55806 | 0.0 | 0.81 Other | | 0.07329 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889156.0 ave 889156 max 889156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889156 Ave neighs/atom = 222.28900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.947061453564, Press = -1.14658106382337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17510.906 -17510.906 -17650.733 -17650.733 270.50522 270.50522 43904.611 43904.611 -388.34397 -388.34397 45000 -17510.578 -17510.578 -17651.924 -17651.924 273.44424 273.44424 43826.705 43826.705 2641.8785 2641.8785 Loop time of 60.567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.824 hours/ns, 16.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.903 | 59.903 | 59.903 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11001 | 0.11001 | 0.11001 | 0.0 | 0.18 Output | 0.00021897 | 0.00021897 | 0.00021897 | 0.0 | 0.00 Modify | 0.48912 | 0.48912 | 0.48912 | 0.0 | 0.81 Other | | 0.06462 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889676.0 ave 889676 max 889676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889676 Ave neighs/atom = 222.41900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907601162608, Press = -0.671060167881326 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17510.578 -17510.578 -17651.924 -17651.924 273.44424 273.44424 43826.705 43826.705 2641.8785 2641.8785 46000 -17514.404 -17514.404 -17655.808 -17655.808 273.55542 273.55542 43845.298 43845.298 1682.1697 1682.1697 Loop time of 59.7236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.590 hours/ns, 16.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.062 | 59.062 | 59.062 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.18 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.48669 | 0.48669 | 0.48669 | 0.0 | 0.81 Other | | 0.06615 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890192.0 ave 890192 max 890192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890192 Ave neighs/atom = 222.54800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894184874433, Press = 1.17622239538353 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17514.404 -17514.404 -17655.808 -17655.808 273.55542 273.55542 43845.298 43845.298 1682.1697 1682.1697 47000 -17510.521 -17510.521 -17653.843 -17653.843 277.26604 277.26604 43903.249 43903.249 -451.0502 -451.0502 Loop time of 69.1295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.203 hours/ns, 14.466 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.371 | 68.371 | 68.371 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12566 | 0.12566 | 0.12566 | 0.0 | 0.18 Output | 0.00017257 | 0.00017257 | 0.00017257 | 0.0 | 0.00 Modify | 0.56 | 0.56 | 0.56 | 0.0 | 0.81 Other | | 0.07301 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890392.0 ave 890392 max 890392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890392 Ave neighs/atom = 222.59800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896238955805, Press = 0.953619204622585 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17510.521 -17510.521 -17653.843 -17653.843 277.26604 277.26604 43903.249 43903.249 -451.0502 -451.0502 48000 -17512.886 -17512.886 -17651.957 -17651.957 269.04133 269.04133 43912.632 43912.632 -807.44445 -807.44445 Loop time of 69.1732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.215 hours/ns, 14.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.415 | 68.415 | 68.415 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12511 | 0.12511 | 0.12511 | 0.0 | 0.18 Output | 0.00016853 | 0.00016853 | 0.00016853 | 0.0 | 0.00 Modify | 0.55942 | 0.55942 | 0.55942 | 0.0 | 0.81 Other | | 0.07331 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889692.0 ave 889692 max 889692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889692 Ave neighs/atom = 222.42300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.893282273568, Press = 0.152018627479563 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17512.886 -17512.886 -17651.957 -17651.957 269.04133 269.04133 43912.632 43912.632 -807.44445 -807.44445 49000 -17512.304 -17512.304 -17651.205 -17651.205 268.71386 268.71386 43900.034 43900.034 -252.39126 -252.39126 Loop time of 69.2478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.235 hours/ns, 14.441 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.49 | 68.49 | 68.49 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12576 | 0.12576 | 0.12576 | 0.0 | 0.18 Output | 0.00017088 | 0.00017088 | 0.00017088 | 0.0 | 0.00 Modify | 0.5591 | 0.5591 | 0.5591 | 0.0 | 0.81 Other | | 0.07308 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889644.0 ave 889644 max 889644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889644 Ave neighs/atom = 222.41100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889516490197, Press = -0.191038365175151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17512.304 -17512.304 -17651.205 -17651.205 268.71386 268.71386 43900.034 43900.034 -252.39126 -252.39126 50000 -17509.099 -17509.099 -17651.478 -17651.478 275.44144 275.44144 43853.088 43853.088 1631.6914 1631.6914 Loop time of 69.2174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.227 hours/ns, 14.447 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.46 | 68.46 | 68.46 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12557 | 0.12557 | 0.12557 | 0.0 | 0.18 Output | 0.0001739 | 0.0001739 | 0.0001739 | 0.0 | 0.00 Modify | 0.55844 | 0.55844 | 0.55844 | 0.0 | 0.81 Other | | 0.07309 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889604.0 ave 889604 max 889604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889604 Ave neighs/atom = 222.40100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.859380099042, Press = -0.4949369125793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17509.099 -17509.099 -17651.478 -17651.478 275.44144 275.44144 43853.088 43853.088 1631.6914 1631.6914 51000 -17511.769 -17511.769 -17654.818 -17654.818 276.73973 276.73973 43828.045 43828.045 2438.8388 2438.8388 Loop time of 69.1486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.208 hours/ns, 14.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.391 | 68.391 | 68.391 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1258 | 0.1258 | 0.1258 | 0.0 | 0.18 Output | 0.00018275 | 0.00018275 | 0.00018275 | 0.0 | 0.00 Modify | 0.55874 | 0.55874 | 0.55874 | 0.0 | 0.81 Other | | 0.0732 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890088.0 ave 890088 max 890088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890088 Ave neighs/atom = 222.52200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857136645961, Press = 1.20655610117591 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17511.769 -17511.769 -17654.818 -17654.818 276.73973 276.73973 43828.045 43828.045 2438.8388 2438.8388 52000 -17513.343 -17513.343 -17652.105 -17652.105 268.44475 268.44475 43895.324 43895.324 -62.482575 -62.482575 Loop time of 69.2072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.224 hours/ns, 14.449 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.449 | 68.449 | 68.449 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12535 | 0.12535 | 0.12535 | 0.0 | 0.18 Output | 0.00012925 | 0.00012925 | 0.00012925 | 0.0 | 0.00 Modify | 0.55917 | 0.55917 | 0.55917 | 0.0 | 0.81 Other | | 0.07312 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890370.0 ave 890370 max 890370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890370 Ave neighs/atom = 222.59250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869931341044, Press = 1.36539175408888 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17513.343 -17513.343 -17652.105 -17652.105 268.44475 268.44475 43895.324 43895.324 -62.482575 -62.482575 53000 -17509.987 -17509.987 -17651.973 -17651.973 274.68232 274.68232 43929.277 43929.277 -1411.0389 -1411.0389 Loop time of 69.1063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.196 hours/ns, 14.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.348 | 68.348 | 68.348 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12541 | 0.12541 | 0.12541 | 0.0 | 0.18 Output | 0.00018725 | 0.00018725 | 0.00018725 | 0.0 | 0.00 Modify | 0.55898 | 0.55898 | 0.55898 | 0.0 | 0.81 Other | | 0.07327 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889730.0 ave 889730 max 889730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889730 Ave neighs/atom = 222.43250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87240424876, Press = 0.441701526129059 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17509.987 -17509.987 -17651.973 -17651.973 274.68232 274.68232 43929.277 43929.277 -1411.0389 -1411.0389 54000 -17513.848 -17513.848 -17656.935 -17656.935 276.81076 276.81076 43908.91 43908.91 -873.0924 -873.0924 Loop time of 69.1719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.214 hours/ns, 14.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.414 | 68.414 | 68.414 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1257 | 0.1257 | 0.1257 | 0.0 | 0.18 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.55859 | 0.55859 | 0.55859 | 0.0 | 0.81 Other | | 0.07303 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889104.0 ave 889104 max 889104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889104 Ave neighs/atom = 222.27600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.852055737247, Press = -0.258141738326157 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17513.848 -17513.848 -17656.935 -17656.935 276.81076 276.81076 43908.91 43908.91 -873.0924 -873.0924 55000 -17510.78 -17510.78 -17651.316 -17651.316 271.8764 271.8764 43871.948 43871.948 807.34828 807.34828 Loop time of 69.2289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.230 hours/ns, 14.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.472 | 68.472 | 68.472 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1253 | 0.1253 | 0.1253 | 0.0 | 0.18 Output | 0.0001876 | 0.0001876 | 0.0001876 | 0.0 | 0.00 Modify | 0.55876 | 0.55876 | 0.55876 | 0.0 | 0.81 Other | | 0.07304 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889900.0 ave 889900 max 889900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889900 Ave neighs/atom = 222.47500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.821314831999, Press = -0.343141147066634 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17510.78 -17510.78 -17651.316 -17651.316 271.8764 271.8764 43871.948 43871.948 807.34828 807.34828 56000 -17515.2 -17515.2 -17657.737 -17657.737 275.74758 275.74758 43797.627 43797.627 3432.0478 3432.0478 Loop time of 69.1463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.207 hours/ns, 14.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.389 | 68.389 | 68.389 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12529 | 0.12529 | 0.12529 | 0.0 | 0.18 Output | 0.00016993 | 0.00016993 | 0.00016993 | 0.0 | 0.00 Modify | 0.55844 | 0.55844 | 0.55844 | 0.0 | 0.81 Other | | 0.07303 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889762.0 ave 889762 max 889762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889762 Ave neighs/atom = 222.44050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.816921622356, Press = 0.909865029716302 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17515.2 -17515.2 -17657.737 -17657.737 275.74758 275.74758 43797.627 43797.627 3432.0478 3432.0478 57000 -17511.036 -17511.036 -17651.676 -17651.676 272.07757 272.07757 43883.322 43883.322 353.45522 353.45522 Loop time of 69.2523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.237 hours/ns, 14.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.495 | 68.495 | 68.495 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.125 | 0.125 | 0.125 | 0.0 | 0.18 Output | 0.00012918 | 0.00012918 | 0.00012918 | 0.0 | 0.00 Modify | 0.55885 | 0.55885 | 0.55885 | 0.0 | 0.81 Other | | 0.07324 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890712.0 ave 890712 max 890712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890712 Ave neighs/atom = 222.67800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.81276987087, Press = 1.62321834853588 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17511.036 -17511.036 -17651.676 -17651.676 272.07757 272.07757 43883.322 43883.322 353.45522 353.45522 58000 -17510.383 -17510.383 -17652.944 -17652.944 275.79345 275.79345 43917.64 43917.64 -1029.2341 -1029.2341 Loop time of 69.177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.216 hours/ns, 14.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.419 | 68.419 | 68.419 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12531 | 0.12531 | 0.12531 | 0.0 | 0.18 Output | 0.00017061 | 0.00017061 | 0.00017061 | 0.0 | 0.00 Modify | 0.55956 | 0.55956 | 0.55956 | 0.0 | 0.81 Other | | 0.07328 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889736.0 ave 889736 max 889736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889736 Ave neighs/atom = 222.43400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.816731831468, Press = 0.819271273204686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17510.383 -17510.383 -17652.944 -17652.944 275.79345 275.79345 43917.64 43917.64 -1029.2341 -1029.2341 59000 -17514.315 -17514.315 -17652.222 -17652.222 266.79129 266.79129 43908.887 43908.887 -748.21372 -748.21372 Loop time of 69.1504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.208 hours/ns, 14.461 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.392 | 68.392 | 68.392 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12534 | 0.12534 | 0.12534 | 0.0 | 0.18 Output | 0.00014182 | 0.00014182 | 0.00014182 | 0.0 | 0.00 Modify | 0.55957 | 0.55957 | 0.55957 | 0.0 | 0.81 Other | | 0.07324 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889624.0 ave 889624 max 889624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889624 Ave neighs/atom = 222.40600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.823030514607, Press = 0.189046209795222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17514.315 -17514.315 -17652.222 -17652.222 266.79129 266.79129 43908.887 43908.887 -748.21372 -748.21372 60000 -17509.551 -17509.551 -17651.716 -17651.716 275.02827 275.02827 43888.888 43888.888 210.5599 210.5599 Loop time of 52.9885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.631 ns/day, 14.719 hours/ns, 18.872 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.379 | 52.379 | 52.379 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098314 | 0.098314 | 0.098314 | 0.0 | 0.19 Output | 0.00017601 | 0.00017601 | 0.00017601 | 0.0 | 0.00 Modify | 0.4447 | 0.4447 | 0.4447 | 0.0 | 0.84 Other | | 0.06643 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889638.0 ave 889638 max 889638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889638 Ave neighs/atom = 222.40950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.803544309318, Press = -0.134895807919255 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17509.551 -17509.551 -17651.716 -17651.716 275.02827 275.02827 43888.888 43888.888 210.5599 210.5599 61000 -17513.949 -17513.949 -17654.012 -17654.012 270.95963 270.95963 43813.66 43813.66 2911.7085 2911.7085 Loop time of 70.1138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.476 hours/ns, 14.263 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.32 | 69.32 | 69.32 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13057 | 0.13057 | 0.13057 | 0.0 | 0.19 Output | 0.00017489 | 0.00017489 | 0.00017489 | 0.0 | 0.00 Modify | 0.58244 | 0.58244 | 0.58244 | 0.0 | 0.83 Other | | 0.08068 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889668.0 ave 889668 max 889668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889668 Ave neighs/atom = 222.41700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.787405273172, Press = 0.0351387211274928 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17513.949 -17513.949 -17654.012 -17654.012 270.95963 270.95963 43813.66 43813.66 2911.7085 2911.7085 62000 -17510.542 -17510.542 -17651.62 -17651.62 272.92538 272.92538 43841.719 43841.719 2065.7558 2065.7558 Loop time of 70.2197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.505 hours/ns, 14.241 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.422 | 69.422 | 69.422 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13072 | 0.13072 | 0.13072 | 0.0 | 0.19 Output | 0.00017464 | 0.00017464 | 0.00017464 | 0.0 | 0.00 Modify | 0.58496 | 0.58496 | 0.58496 | 0.0 | 0.83 Other | | 0.08134 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890556.0 ave 890556 max 890556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890556 Ave neighs/atom = 222.63900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.796334994758, Press = 1.24106378645607 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17510.542 -17510.542 -17651.62 -17651.62 272.92538 272.92538 43841.719 43841.719 2065.7558 2065.7558 63000 -17513.409 -17513.409 -17650.431 -17650.431 265.07722 265.07722 43903.492 43903.492 -451.15748 -451.15748 Loop time of 69.9426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.429 hours/ns, 14.297 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 | 69.152 | 69.152 | 69.152 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13006 | 0.13006 | 0.13006 | 0.0 | 0.19 Output | 0.00018118 | 0.00018118 | 0.00018118 | 0.0 | 0.00 Modify | 0.57958 | 0.57958 | 0.57958 | 0.0 | 0.83 Other | | 0.08052 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890330.0 ave 890330 max 890330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890330 Ave neighs/atom = 222.58250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.800632893929, Press = 0.95979871905576 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17513.409 -17513.409 -17650.431 -17650.431 265.07722 265.07722 43903.492 43903.492 -451.15748 -451.15748 64000 -17507.712 -17507.712 -17650.989 -17650.989 277.17922 277.17922 43929.589 43929.589 -1319.8651 -1319.8651 Loop time of 69.9489 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.430 hours/ns, 14.296 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.162 | 69.162 | 69.162 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12947 | 0.12947 | 0.12947 | 0.0 | 0.19 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.57778 | 0.57778 | 0.57778 | 0.0 | 0.83 Other | | 0.08003 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889228.0 ave 889228 max 889228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889228 Ave neighs/atom = 222.30700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.804769937191, Press = 0.268807155176197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17507.712 -17507.712 -17650.989 -17650.989 277.17922 277.17922 43929.589 43929.589 -1319.8651 -1319.8651 65000 -17511.072 -17511.072 -17654.641 -17654.641 277.74337 277.74337 43893.783 43893.783 -146.75106 -146.75106 Loop time of 70.0246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.234 ns/day, 19.451 hours/ns, 14.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.231 | 69.231 | 69.231 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13029 | 0.13029 | 0.13029 | 0.0 | 0.19 Output | 0.00017256 | 0.00017256 | 0.00017256 | 0.0 | 0.00 Modify | 0.58166 | 0.58166 | 0.58166 | 0.0 | 0.83 Other | | 0.08106 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888980.0 ave 888980 max 888980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888980 Ave neighs/atom = 222.24500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788046181032, Press = -0.175661324325107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17511.072 -17511.072 -17654.641 -17654.641 277.74337 277.74337 43893.783 43893.783 -146.75106 -146.75106 66000 -17511.938 -17511.938 -17654.205 -17654.205 275.2253 275.2253 43828 43828 2438.8557 2438.8557 Loop time of 70.1714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.492 hours/ns, 14.251 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.373 | 69.373 | 69.373 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13045 | 0.13045 | 0.13045 | 0.0 | 0.19 Output | 0.00017044 | 0.00017044 | 0.00017044 | 0.0 | 0.00 Modify | 0.58573 | 0.58573 | 0.58573 | 0.0 | 0.83 Other | | 0.08253 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889652.0 ave 889652 max 889652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889652 Ave neighs/atom = 222.41300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.787116555847, Press = 0.0110835934069581 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17511.938 -17511.938 -17654.205 -17654.205 275.2253 275.2253 43828 43828 2438.8557 2438.8557 67000 -17511.9 -17511.9 -17654.009 -17654.009 274.92019 274.92019 43836.658 43836.658 2115.9413 2115.9413 Loop time of 70.0887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.233 ns/day, 19.469 hours/ns, 14.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.297 | 69.297 | 69.297 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12972 | 0.12972 | 0.12972 | 0.0 | 0.19 Output | 0.00016954 | 0.00016954 | 0.00016954 | 0.0 | 0.00 Modify | 0.58151 | 0.58151 | 0.58151 | 0.0 | 0.83 Other | | 0.08074 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890414.0 ave 890414 max 890414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890414 Ave neighs/atom = 222.60350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.765919549944, Press = 1.4372020142904 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17511.9 -17511.9 -17654.009 -17654.009 274.92019 274.92019 43836.658 43836.658 2115.9413 2115.9413 68000 -17511.987 -17511.987 -17651.293 -17651.293 269.49541 269.49541 43908.736 43908.736 -611.84103 -611.84103 Loop time of 67.7165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.810 hours/ns, 14.767 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.946 | 66.946 | 66.946 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12629 | 0.12629 | 0.12629 | 0.0 | 0.19 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.56414 | 0.56414 | 0.56414 | 0.0 | 0.83 Other | | 0.07959 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890232.0 ave 890232 max 890232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890232 Ave neighs/atom = 222.55800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.768261636912, Press = 0.939215466125949 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17511.987 -17511.987 -17651.293 -17651.293 269.49541 269.49541 43908.736 43908.736 -611.84103 -611.84103 69000 -17515.043 -17515.043 -17654.221 -17654.221 269.24937 269.24937 43922.78 43922.78 -1332.1741 -1332.1741 Loop time of 69.4188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.283 hours/ns, 14.405 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.648 | 68.648 | 68.648 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12753 | 0.12753 | 0.12753 | 0.0 | 0.18 Output | 0.00017438 | 0.00017438 | 0.00017438 | 0.0 | 0.00 Modify | 0.56599 | 0.56599 | 0.56599 | 0.0 | 0.82 Other | | 0.07732 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889354.0 ave 889354 max 889354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889354 Ave neighs/atom = 222.33850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.737561221082, Press = 0.231390069794501 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17515.043 -17515.043 -17654.221 -17654.221 269.24937 269.24937 43922.78 43922.78 -1332.1741 -1332.1741 70000 -17513.545 -17513.545 -17652.011 -17652.011 267.8726 267.8726 43890.636 43890.636 1.9889357 1.9889357 Loop time of 69.5857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.329 hours/ns, 14.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.807 | 68.807 | 68.807 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12813 | 0.12813 | 0.12813 | 0.0 | 0.18 Output | 0.0001718 | 0.0001718 | 0.0001718 | 0.0 | 0.00 Modify | 0.57142 | 0.57142 | 0.57142 | 0.0 | 0.82 Other | | 0.07861 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889592.0 ave 889592 max 889592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889592 Ave neighs/atom = 222.39800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.741867070666, Press = -0.185980694134207 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17513.545 -17513.545 -17652.011 -17652.011 267.8726 267.8726 43890.636 43890.636 1.9889357 1.9889357 71000 -17510.905 -17510.905 -17652.095 -17652.095 273.14239 273.14239 43847.099 43847.099 1800.3173 1800.3173 Loop time of 69.9567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.432 hours/ns, 14.295 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.17 | 69.17 | 69.17 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12937 | 0.12937 | 0.12937 | 0.0 | 0.18 Output | 0.00017722 | 0.00017722 | 0.00017722 | 0.0 | 0.00 Modify | 0.57707 | 0.57707 | 0.57707 | 0.0 | 0.82 Other | | 0.08048 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889854.0 ave 889854 max 889854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889854 Ave neighs/atom = 222.46350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.745491103605, Press = 0.165510124515289 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17510.905 -17510.905 -17652.095 -17652.095 273.14239 273.14239 43847.099 43847.099 1800.3173 1800.3173 72000 -17513.482 -17513.482 -17653.353 -17653.353 270.58917 270.58917 43826.659 43826.659 2518.0416 2518.0416 Loop time of 70.2361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.510 hours/ns, 14.238 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.436 | 69.436 | 69.436 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13157 | 0.13157 | 0.13157 | 0.0 | 0.19 Output | 0.00017425 | 0.00017425 | 0.00017425 | 0.0 | 0.00 Modify | 0.58546 | 0.58546 | 0.58546 | 0.0 | 0.83 Other | | 0.08317 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890236.0 ave 890236 max 890236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890236 Ave neighs/atom = 222.55900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.760963677743, Press = 1.73758499746578 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17513.482 -17513.482 -17653.353 -17653.353 270.58917 270.58917 43826.659 43826.659 2518.0416 2518.0416 73000 -17510.08 -17510.08 -17651.66 -17651.66 273.8952 273.8952 43927.335 43927.335 -1349.6979 -1349.6979 Loop time of 69.6047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.335 hours/ns, 14.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.827 | 68.827 | 68.827 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12781 | 0.12781 | 0.12781 | 0.0 | 0.18 Output | 0.00013039 | 0.00013039 | 0.00013039 | 0.0 | 0.00 Modify | 0.57124 | 0.57124 | 0.57124 | 0.0 | 0.82 Other | | 0.07828 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890328.0 ave 890328 max 890328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890328 Ave neighs/atom = 222.58200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.77026875881, Press = 0.998542916438218 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17510.08 -17510.08 -17651.66 -17651.66 273.8952 273.8952 43927.335 43927.335 -1349.6979 -1349.6979 74000 -17509.517 -17509.517 -17651.128 -17651.128 273.95598 273.95598 43927.55 43927.55 -1335.5322 -1335.5322 Loop time of 70.1285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.480 hours/ns, 14.260 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.337 | 69.337 | 69.337 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13007 | 0.13007 | 0.13007 | 0.0 | 0.19 Output | 0.00017925 | 0.00017925 | 0.00017925 | 0.0 | 0.00 Modify | 0.5803 | 0.5803 | 0.5803 | 0.0 | 0.83 Other | | 0.08124 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889334.0 ave 889334 max 889334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889334 Ave neighs/atom = 222.33350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.757039062189, Press = 0.242011527098748 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17509.517 -17509.517 -17651.128 -17651.128 273.95598 273.95598 43927.55 43927.55 -1335.5322 -1335.5322 75000 -17513.995 -17513.995 -17654.182 -17654.182 271.20071 271.20071 43894.907 43894.907 -309.56575 -309.56575 Loop time of 70.0884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.233 ns/day, 19.469 hours/ns, 14.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.296 | 69.296 | 69.296 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12999 | 0.12999 | 0.12999 | 0.0 | 0.19 Output | 0.00017739 | 0.00017739 | 0.00017739 | 0.0 | 0.00 Modify | 0.58108 | 0.58108 | 0.58108 | 0.0 | 0.83 Other | | 0.0808 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889166.0 ave 889166 max 889166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889166 Ave neighs/atom = 222.29150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.743834476711, Press = -0.113378984405083 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17513.995 -17513.995 -17654.182 -17654.182 271.20071 271.20071 43894.907 43894.907 -309.56575 -309.56575 76000 -17505.761 -17505.761 -17647.768 -17647.768 274.72203 274.72203 43854.958 43854.958 1757.8484 1757.8484 Loop time of 70.136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.482 hours/ns, 14.258 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.342 | 69.342 | 69.342 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13007 | 0.13007 | 0.13007 | 0.0 | 0.19 Output | 0.0001819 | 0.0001819 | 0.0001819 | 0.0 | 0.00 Modify | 0.58247 | 0.58247 | 0.58247 | 0.0 | 0.83 Other | | 0.0816 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889774.0 ave 889774 max 889774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889774 Ave neighs/atom = 222.44350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.762206581214, Press = 0.172131929841544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17505.761 -17505.761 -17647.768 -17647.768 274.72203 274.72203 43854.958 43854.958 1757.8484 1757.8484 77000 -17510.349 -17510.349 -17652.29 -17652.29 274.59389 274.59389 43835.367 43835.367 2328.3006 2328.3006 Loop time of 69.6462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.346 hours/ns, 14.358 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.869 | 68.869 | 68.869 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12842 | 0.12842 | 0.12842 | 0.0 | 0.18 Output | 0.00013148 | 0.00013148 | 0.00013148 | 0.0 | 0.00 Modify | 0.57089 | 0.57089 | 0.57089 | 0.0 | 0.82 Other | | 0.07824 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889880.0 ave 889880 max 889880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889880 Ave neighs/atom = 222.47000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.775025471343, Press = 1.36481621866752 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17510.349 -17510.349 -17652.29 -17652.29 274.59389 274.59389 43835.367 43835.367 2328.3006 2328.3006 78000 -17517.95 -17517.95 -17654.611 -17654.611 264.38019 264.38019 43907.462 43907.462 -904.60824 -904.60824 Loop time of 49.3142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.698 hours/ns, 20.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.733 | 48.733 | 48.733 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092338 | 0.092338 | 0.092338 | 0.0 | 0.19 Output | 0.00011508 | 0.00011508 | 0.00011508 | 0.0 | 0.00 Modify | 0.42225 | 0.42225 | 0.42225 | 0.0 | 0.86 Other | | 0.066 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890260.0 ave 890260 max 890260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890260 Ave neighs/atom = 222.56500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.770495117453, Press = 1.18354746186902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17517.95 -17517.95 -17654.611 -17654.611 264.38019 264.38019 43907.462 43907.462 -904.60824 -904.60824 79000 -17510.219 -17510.219 -17653.563 -17653.563 277.30797 277.30797 43924.415 43924.415 -1373.5546 -1373.5546 Loop time of 46.3678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.863 ns/day, 12.880 hours/ns, 21.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.831 | 45.831 | 45.831 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086112 | 0.086112 | 0.086112 | 0.0 | 0.19 Output | 0.00017384 | 0.00017384 | 0.00017384 | 0.0 | 0.00 Modify | 0.38932 | 0.38932 | 0.38932 | 0.0 | 0.84 Other | | 0.06171 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889592.0 ave 889592 max 889592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889592 Ave neighs/atom = 222.39800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.75764816325, Press = 0.323570568885207 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17510.219 -17510.219 -17653.563 -17653.563 277.30797 277.30797 43924.415 43924.415 -1373.5546 -1373.5546 80000 -17513.883 -17513.883 -17653.43 -17653.43 269.96342 269.96342 43892.129 43892.129 -158.78014 -158.78014 Loop time of 66.3707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.436 hours/ns, 15.067 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.608 | 65.608 | 65.608 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.19 Output | 7.5947e-05 | 7.5947e-05 | 7.5947e-05 | 0.0 | 0.00 Modify | 0.55775 | 0.55775 | 0.55775 | 0.0 | 0.84 Other | | 0.08014 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889378.0 ave 889378 max 889378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889378 Ave neighs/atom = 222.34450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.742055331457, Press = 0.0782705076000131 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17513.883 -17513.883 -17653.43 -17653.43 269.96342 269.96342 43892.129 43892.129 -158.78014 -158.78014 81000 -17513.355 -17513.355 -17652.429 -17652.429 269.04686 269.04686 43867.736 43867.736 894.71555 894.71555 Loop time of 33.6036 on 1 procs for 1000 steps with 4000 atoms Performance: 2.571 ns/day, 9.334 hours/ns, 29.759 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.217 | 33.217 | 33.217 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062464 | 0.062464 | 0.062464 | 0.0 | 0.19 Output | 0.00010333 | 0.00010333 | 0.00010333 | 0.0 | 0.00 Modify | 0.28206 | 0.28206 | 0.28206 | 0.0 | 0.84 Other | | 0.04214 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889670.0 ave 889670 max 889670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889670 Ave neighs/atom = 222.41750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.752029957243, Press = 0.189020311912363 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17513.355 -17513.355 -17652.429 -17652.429 269.04686 269.04686 43867.736 43867.736 894.71555 894.71555 82000 -17512.797 -17512.797 -17654.561 -17654.561 274.25279 274.25279 43843.287 43843.287 1887.1339 1887.1339 Loop time of 34.1523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.530 ns/day, 9.487 hours/ns, 29.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.749 | 33.749 | 33.749 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064108 | 0.064108 | 0.064108 | 0.0 | 0.19 Output | 0.00017751 | 0.00017751 | 0.00017751 | 0.0 | 0.00 Modify | 0.29382 | 0.29382 | 0.29382 | 0.0 | 0.86 Other | | 0.04561 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889990.0 ave 889990 max 889990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889990 Ave neighs/atom = 222.49750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.771037374318, Press = 1.01419491652063 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17512.797 -17512.797 -17654.561 -17654.561 274.25279 274.25279 43843.287 43843.287 1887.1339 1887.1339 83000 -17503.632 -17503.632 -17648.817 -17648.817 280.87041 280.87041 43932.731 43932.731 -1252.6365 -1252.6365 Loop time of 40.2411 on 1 procs for 1000 steps with 4000 atoms Performance: 2.147 ns/day, 11.178 hours/ns, 24.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.768 | 39.768 | 39.768 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075888 | 0.075888 | 0.075888 | 0.0 | 0.19 Output | 9.9008e-05 | 9.9008e-05 | 9.9008e-05 | 0.0 | 0.00 Modify | 0.34384 | 0.34384 | 0.34384 | 0.0 | 0.85 Other | | 0.05327 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890312.0 ave 890312 max 890312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890312 Ave neighs/atom = 222.57800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.795982382503, Press = 1.12048193146659 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17503.632 -17503.632 -17648.817 -17648.817 280.87041 280.87041 43932.731 43932.731 -1252.6365 -1252.6365 84000 -17513.514 -17513.514 -17653.208 -17653.208 270.24761 270.24761 43937.543 43937.543 -1851.6393 -1851.6393 Loop time of 35.3786 on 1 procs for 1000 steps with 4000 atoms Performance: 2.442 ns/day, 9.827 hours/ns, 28.266 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.964 | 34.964 | 34.964 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066233 | 0.066233 | 0.066233 | 0.0 | 0.19 Output | 0.00013528 | 0.00013528 | 0.00013528 | 0.0 | 0.00 Modify | 0.30163 | 0.30163 | 0.30163 | 0.0 | 0.85 Other | | 0.04639 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889114.0 ave 889114 max 889114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889114 Ave neighs/atom = 222.27850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.809810581552, Press = 0.182141891993425 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17513.514 -17513.514 -17653.208 -17653.208 270.24761 270.24761 43937.543 43937.543 -1851.6393 -1851.6393 85000 -17509.333 -17509.333 -17653.784 -17653.784 279.45051 279.45051 43902.488 43902.488 -409.59741 -409.59741 Loop time of 39.2417 on 1 procs for 1000 steps with 4000 atoms Performance: 2.202 ns/day, 10.900 hours/ns, 25.483 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.777 | 38.777 | 38.777 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073668 | 0.073668 | 0.073668 | 0.0 | 0.19 Output | 9.9074e-05 | 9.9074e-05 | 9.9074e-05 | 0.0 | 0.00 Modify | 0.33912 | 0.33912 | 0.33912 | 0.0 | 0.86 Other | | 0.0516 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889462.0 ave 889462 max 889462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889462 Ave neighs/atom = 222.36550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.817128697871, Press = -0.0800286603138451 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17509.333 -17509.333 -17653.784 -17653.784 279.45051 279.45051 43902.488 43902.488 -409.59741 -409.59741 86000 -17514.095 -17514.095 -17655.229 -17655.229 273.03246 273.03246 43855.092 43855.092 1367.2468 1367.2468 Loop time of 33.648 on 1 procs for 1000 steps with 4000 atoms Performance: 2.568 ns/day, 9.347 hours/ns, 29.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.26 | 33.26 | 33.26 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062576 | 0.062576 | 0.062576 | 0.0 | 0.19 Output | 0.00010017 | 0.00010017 | 0.00010017 | 0.0 | 0.00 Modify | 0.28331 | 0.28331 | 0.28331 | 0.0 | 0.84 Other | | 0.04242 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889732.0 ave 889732 max 889732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889732 Ave neighs/atom = 222.43300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.813532367428, Press = 0.33578653479916 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17514.095 -17514.095 -17655.229 -17655.229 273.03246 273.03246 43855.092 43855.092 1367.2468 1367.2468 87000 -17503.982 -17503.982 -17647.613 -17647.613 277.86322 277.86322 43876.302 43876.302 915.17838 915.17838 Loop time of 34.0649 on 1 procs for 1000 steps with 4000 atoms Performance: 2.536 ns/day, 9.462 hours/ns, 29.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.665 | 33.665 | 33.665 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063869 | 0.063869 | 0.063869 | 0.0 | 0.19 Output | 8.6437e-05 | 8.6437e-05 | 8.6437e-05 | 0.0 | 0.00 Modify | 0.29138 | 0.29138 | 0.29138 | 0.0 | 0.86 Other | | 0.04498 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890364.0 ave 890364 max 890364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890364 Ave neighs/atom = 222.59100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.831893608873, Press = 0.892332896769317 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17503.982 -17503.982 -17647.613 -17647.613 277.86322 277.86322 43876.302 43876.302 915.17838 915.17838 88000 -17511.422 -17511.422 -17654.15 -17654.15 276.11802 276.11802 43919.496 43919.496 -1171.9177 -1171.9177 Loop time of 33.659 on 1 procs for 1000 steps with 4000 atoms Performance: 2.567 ns/day, 9.350 hours/ns, 29.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.271 | 33.271 | 33.271 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062324 | 0.062324 | 0.062324 | 0.0 | 0.19 Output | 0.00010096 | 0.00010096 | 0.00010096 | 0.0 | 0.00 Modify | 0.28248 | 0.28248 | 0.28248 | 0.0 | 0.84 Other | | 0.04284 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889394.0 ave 889394 max 889394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889394 Ave neighs/atom = 222.34850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.848717738787, Press = 0.78555925630601 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17511.422 -17511.422 -17654.15 -17654.15 276.11802 276.11802 43919.496 43919.496 -1171.9177 -1171.9177 89000 -17504.674 -17504.674 -17651.171 -17651.171 283.40812 283.40812 43942.171 43942.171 -1711.2883 -1711.2883 Loop time of 33.9392 on 1 procs for 1000 steps with 4000 atoms Performance: 2.546 ns/day, 9.428 hours/ns, 29.464 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.543 | 33.543 | 33.543 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063399 | 0.063399 | 0.063399 | 0.0 | 0.19 Output | 7.6382e-05 | 7.6382e-05 | 7.6382e-05 | 0.0 | 0.00 Modify | 0.28828 | 0.28828 | 0.28828 | 0.0 | 0.85 Other | | 0.04489 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889596.0 ave 889596 max 889596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889596 Ave neighs/atom = 222.39900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876572041958, Press = 0.175054113451464 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17504.674 -17504.674 -17651.171 -17651.171 283.40812 283.40812 43942.171 43942.171 -1711.2883 -1711.2883 90000 -17510.059 -17510.059 -17654.069 -17654.069 278.59648 278.59648 43903.148 43903.148 -477.96892 -477.96892 Loop time of 34.5408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.501 ns/day, 9.595 hours/ns, 28.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.128 | 34.128 | 34.128 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065191 | 0.065191 | 0.065191 | 0.0 | 0.19 Output | 9.6962e-05 | 9.6962e-05 | 9.6962e-05 | 0.0 | 0.00 Modify | 0.30121 | 0.30121 | 0.30121 | 0.0 | 0.87 Other | | 0.04663 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 888944.0 ave 888944 max 888944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 888944 Ave neighs/atom = 222.23600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883176454478, Press = -0.197244863175592 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17510.059 -17510.059 -17654.069 -17654.069 278.59648 278.59648 43903.148 43903.148 -477.96892 -477.96892 91000 -17516.718 -17516.718 -17655.655 -17655.655 268.78302 268.78302 43839.472 43839.472 1875.8472 1875.8472 Loop time of 33.6887 on 1 procs for 1000 steps with 4000 atoms Performance: 2.565 ns/day, 9.358 hours/ns, 29.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.299 | 33.299 | 33.299 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062583 | 0.062583 | 0.062583 | 0.0 | 0.19 Output | 7.4992e-05 | 7.4992e-05 | 7.4992e-05 | 0.0 | 0.00 Modify | 0.28414 | 0.28414 | 0.28414 | 0.0 | 0.84 Other | | 0.04247 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889688.0 ave 889688 max 889688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889688 Ave neighs/atom = 222.42200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876527346039, Press = 0.0876520388089603 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17516.718 -17516.718 -17655.655 -17655.655 268.78302 268.78302 43839.472 43839.472 1875.8472 1875.8472 92000 -17508.751 -17508.751 -17650.771 -17650.771 274.74685 274.74685 43860.161 43860.161 1354.0841 1354.0841 Loop time of 34.5429 on 1 procs for 1000 steps with 4000 atoms Performance: 2.501 ns/day, 9.595 hours/ns, 28.949 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.132 | 34.132 | 34.132 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065553 | 0.065553 | 0.065553 | 0.0 | 0.19 Output | 9.8546e-05 | 9.8546e-05 | 9.8546e-05 | 0.0 | 0.00 Modify | 0.29853 | 0.29853 | 0.29853 | 0.0 | 0.86 Other | | 0.04654 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890438.0 ave 890438 max 890438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890438 Ave neighs/atom = 222.60950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.871733164069, Press = 0.809025272170859 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17508.751 -17508.751 -17650.771 -17650.771 274.74685 274.74685 43860.161 43860.161 1354.0841 1354.0841 93000 -17513.446 -17513.446 -17652.468 -17652.468 268.94877 268.94877 43904.692 43904.692 -607.15483 -607.15483 Loop time of 36.3921 on 1 procs for 1000 steps with 4000 atoms Performance: 2.374 ns/day, 10.109 hours/ns, 27.478 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.972 | 35.972 | 35.972 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06753 | 0.06753 | 0.06753 | 0.0 | 0.19 Output | 9.75e-05 | 9.75e-05 | 9.75e-05 | 0.0 | 0.00 Modify | 0.3059 | 0.3059 | 0.3059 | 0.0 | 0.84 Other | | 0.04663 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890108.0 ave 890108 max 890108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890108 Ave neighs/atom = 222.52700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879717281607, Press = 0.624262797818521 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17513.446 -17513.446 -17652.468 -17652.468 268.94877 268.94877 43904.692 43904.692 -607.15483 -607.15483 94000 -17506.743 -17506.743 -17649.494 -17649.494 276.16121 276.16121 43920.588 43920.588 -868.25067 -868.25067 Loop time of 38.1699 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.603 hours/ns, 26.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.744 | 37.744 | 37.744 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069411 | 0.069411 | 0.069411 | 0.0 | 0.18 Output | 0.00013071 | 0.00013071 | 0.00013071 | 0.0 | 0.00 Modify | 0.31229 | 0.31229 | 0.31229 | 0.0 | 0.82 Other | | 0.04366 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889646.0 ave 889646 max 889646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889646 Ave neighs/atom = 222.41150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.892177340125, Press = 0.326554424647505 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17506.743 -17506.743 -17649.494 -17649.494 276.16121 276.16121 43920.588 43920.588 -868.25067 -868.25067 95000 -17512.092 -17512.092 -17652.667 -17652.667 271.95219 271.95219 43898.38 43898.38 -173.65154 -173.65154 Loop time of 43.0135 on 1 procs for 1000 steps with 4000 atoms Performance: 2.009 ns/day, 11.948 hours/ns, 23.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.536 | 42.536 | 42.536 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0785 | 0.0785 | 0.0785 | 0.0 | 0.18 Output | 0.00010087 | 0.00010087 | 0.00010087 | 0.0 | 0.00 Modify | 0.3507 | 0.3507 | 0.3507 | 0.0 | 0.82 Other | | 0.04826 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889182.0 ave 889182 max 889182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889182 Ave neighs/atom = 222.29550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.908774554061, Press = 0.195846296877782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17512.092 -17512.092 -17652.667 -17652.667 271.95219 271.95219 43898.38 43898.38 -173.65154 -173.65154 96000 -17510.436 -17510.436 -17652.735 -17652.735 275.28834 275.28834 43875.727 43875.727 642.22244 642.22244 Loop time of 36.4701 on 1 procs for 1000 steps with 4000 atoms Performance: 2.369 ns/day, 10.131 hours/ns, 27.420 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.036 | 36.036 | 36.036 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069047 | 0.069047 | 0.069047 | 0.0 | 0.19 Output | 9.8492e-05 | 9.8492e-05 | 9.8492e-05 | 0.0 | 0.00 Modify | 0.31497 | 0.31497 | 0.31497 | 0.0 | 0.86 Other | | 0.04966 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889614.0 ave 889614 max 889614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889614 Ave neighs/atom = 222.40350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915581382653, Press = 0.209125780277512 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17510.436 -17510.436 -17652.735 -17652.735 275.28834 275.28834 43875.727 43875.727 642.22244 642.22244 97000 -17514.371 -17514.371 -17656.554 -17656.554 275.06433 275.06433 43870.275 43870.275 641.68345 641.68345 Loop time of 33.447 on 1 procs for 1000 steps with 4000 atoms Performance: 2.583 ns/day, 9.291 hours/ns, 29.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.07 | 33.07 | 33.07 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061361 | 0.061361 | 0.061361 | 0.0 | 0.18 Output | 9.8378e-05 | 9.8378e-05 | 9.8378e-05 | 0.0 | 0.00 Modify | 0.27619 | 0.27619 | 0.27619 | 0.0 | 0.83 Other | | 0.03982 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889916.0 ave 889916 max 889916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889916 Ave neighs/atom = 222.47900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910480589261, Press = 0.479724809119107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17514.371 -17514.371 -17656.554 -17656.554 275.06433 275.06433 43870.275 43870.275 641.68345 641.68345 98000 -17510.727 -17510.727 -17651.682 -17651.682 272.68682 272.68682 43898.651 43898.651 -235.69857 -235.69857 Loop time of 34.4788 on 1 procs for 1000 steps with 4000 atoms Performance: 2.506 ns/day, 9.577 hours/ns, 29.003 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.088 | 34.088 | 34.088 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06327 | 0.06327 | 0.06327 | 0.0 | 0.18 Output | 0.00021363 | 0.00021363 | 0.00021363 | 0.0 | 0.00 Modify | 0.28582 | 0.28582 | 0.28582 | 0.0 | 0.83 Other | | 0.04184 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890376.0 ave 890376 max 890376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890376 Ave neighs/atom = 222.59400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906381506564, Press = 0.847174886116306 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17510.727 -17510.727 -17651.682 -17651.682 272.68682 272.68682 43898.651 43898.651 -235.69857 -235.69857 99000 -17519.347 -17519.347 -17655.685 -17655.685 263.75435 263.75435 43935.173 43935.173 -1990.3562 -1990.3562 Loop time of 39.5138 on 1 procs for 1000 steps with 4000 atoms Performance: 2.187 ns/day, 10.976 hours/ns, 25.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.049 | 39.049 | 39.049 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074076 | 0.074076 | 0.074076 | 0.0 | 0.19 Output | 9.8136e-05 | 9.8136e-05 | 9.8136e-05 | 0.0 | 0.00 Modify | 0.33925 | 0.33925 | 0.33925 | 0.0 | 0.86 Other | | 0.05112 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889624.0 ave 889624 max 889624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889624 Ave neighs/atom = 222.40600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895583315101, Press = 0.376056387758055 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17519.347 -17519.347 -17655.685 -17655.685 263.75435 263.75435 43935.173 43935.173 -1990.3562 -1990.3562 100000 -17508.32 -17508.32 -17654.153 -17654.153 282.12356 282.12356 43925.222 43925.222 -1331.0445 -1331.0445 Loop time of 33.3721 on 1 procs for 1000 steps with 4000 atoms Performance: 2.589 ns/day, 9.270 hours/ns, 29.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.997 | 32.997 | 32.997 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060987 | 0.060987 | 0.060987 | 0.0 | 0.18 Output | 7.2911e-05 | 7.2911e-05 | 7.2911e-05 | 0.0 | 0.00 Modify | 0.27484 | 0.27484 | 0.27484 | 0.0 | 0.82 Other | | 0.03892 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889326.0 ave 889326 max 889326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889326 Ave neighs/atom = 222.33150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883687824933, Press = -0.0874358612642095 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17508.32 -17508.32 -17654.153 -17654.153 282.12356 282.12356 43925.222 43925.222 -1331.0445 -1331.0445 101000 -17511.545 -17511.545 -17652.92 -17652.92 273.49812 273.49812 43888.814 43888.814 119.6194 119.6194 Loop time of 43.2308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.999 ns/day, 12.009 hours/ns, 23.132 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.751 | 42.751 | 42.751 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078619 | 0.078619 | 0.078619 | 0.0 | 0.18 Output | 8.1857e-05 | 8.1857e-05 | 8.1857e-05 | 0.0 | 0.00 Modify | 0.35234 | 0.35234 | 0.35234 | 0.0 | 0.82 Other | | 0.04841 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889416.0 ave 889416 max 889416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889416 Ave neighs/atom = 222.35400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890948318483, Press = 0.096974203643295 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17511.545 -17511.545 -17652.92 -17652.92 273.49812 273.49812 43888.814 43888.814 119.6194 119.6194 102000 -17510.916 -17510.916 -17651.153 -17651.153 271.29779 271.29779 43876.789 43876.789 624.8194 624.8194 Loop time of 33.5565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.575 ns/day, 9.321 hours/ns, 29.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.175 | 33.175 | 33.175 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061832 | 0.061832 | 0.061832 | 0.0 | 0.18 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.27895 | 0.27895 | 0.27895 | 0.0 | 0.83 Other | | 0.04026 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889660.0 ave 889660 max 889660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889660 Ave neighs/atom = 222.41500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912796013729, Press = 0.19298207633673 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17510.916 -17510.916 -17651.153 -17651.153 271.29779 271.29779 43876.789 43876.789 624.8194 624.8194 103000 -17508.643 -17508.643 -17652.248 -17652.248 277.81395 277.81395 43892.407 43892.407 65.708326 65.708326 Loop time of 34.3815 on 1 procs for 1000 steps with 4000 atoms Performance: 2.513 ns/day, 9.550 hours/ns, 29.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.971 | 33.971 | 33.971 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065565 | 0.065565 | 0.065565 | 0.0 | 0.19 Output | 9.8721e-05 | 9.8721e-05 | 9.8721e-05 | 0.0 | 0.00 Modify | 0.29834 | 0.29834 | 0.29834 | 0.0 | 0.87 Other | | 0.04656 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889756.0 ave 889756 max 889756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889756 Ave neighs/atom = 222.43900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.918228082892, Press = 0.400732826704807 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17508.643 -17508.643 -17652.248 -17652.248 277.81395 277.81395 43892.407 43892.407 65.708326 65.708326 104000 -17515.349 -17515.349 -17653.568 -17653.568 267.39476 267.39476 43907.574 43907.574 -830.2169 -830.2169 Loop time of 33.5457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.576 ns/day, 9.318 hours/ns, 29.810 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.163 | 33.163 | 33.163 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061927 | 0.061927 | 0.061927 | 0.0 | 0.18 Output | 7.4985e-05 | 7.4985e-05 | 7.4985e-05 | 0.0 | 0.00 Modify | 0.27941 | 0.27941 | 0.27941 | 0.0 | 0.83 Other | | 0.04121 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889506.0 ave 889506 max 889506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889506 Ave neighs/atom = 222.37650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.922025776634, Press = 0.259192122991074 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17515.349 -17515.349 -17653.568 -17653.568 267.39476 267.39476 43907.574 43907.574 -830.2169 -830.2169 105000 -17511.669 -17511.669 -17652.521 -17652.521 272.48849 272.48849 43908.159 43908.159 -681.12457 -681.12457 Loop time of 34.6272 on 1 procs for 1000 steps with 4000 atoms Performance: 2.495 ns/day, 9.619 hours/ns, 28.879 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.213 | 34.213 | 34.213 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06575 | 0.06575 | 0.06575 | 0.0 | 0.19 Output | 7.2822e-05 | 7.2822e-05 | 7.2822e-05 | 0.0 | 0.00 Modify | 0.30191 | 0.30191 | 0.30191 | 0.0 | 0.87 Other | | 0.04683 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889476.0 ave 889476 max 889476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889476 Ave neighs/atom = 222.36900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.920949840408, Press = -0.345913538563326 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17511.669 -17511.669 -17652.521 -17652.521 272.48849 272.48849 43908.159 43908.159 -681.12457 -681.12457 106000 -17506.777 -17506.777 -17649.444 -17649.444 275.99806 275.99806 43843.846 43843.846 2090.4841 2090.4841 Loop time of 33.5444 on 1 procs for 1000 steps with 4000 atoms Performance: 2.576 ns/day, 9.318 hours/ns, 29.811 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.162 | 33.162 | 33.162 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061715 | 0.061715 | 0.061715 | 0.0 | 0.18 Output | 7.3219e-05 | 7.3219e-05 | 7.3219e-05 | 0.0 | 0.00 Modify | 0.27929 | 0.27929 | 0.27929 | 0.0 | 0.83 Other | | 0.04145 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889580.0 ave 889580 max 889580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889580 Ave neighs/atom = 222.39500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.927798625826, Press = -0.0987420103577575 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17506.777 -17506.777 -17649.444 -17649.444 275.99806 275.99806 43843.846 43843.846 2090.4841 2090.4841 107000 -17511.905 -17511.905 -17652.343 -17652.343 271.68802 271.68802 43858.569 43858.569 1246.7682 1246.7682 Loop time of 34.3203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.517 ns/day, 9.533 hours/ns, 29.137 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.909 | 33.909 | 33.909 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064838 | 0.064838 | 0.064838 | 0.0 | 0.19 Output | 0.00010796 | 0.00010796 | 0.00010796 | 0.0 | 0.00 Modify | 0.29861 | 0.29861 | 0.29861 | 0.0 | 0.87 Other | | 0.04739 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889994.0 ave 889994 max 889994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889994 Ave neighs/atom = 222.49850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943591541435, Press = 0.519456446805737 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17511.905 -17511.905 -17652.343 -17652.343 271.68802 271.68802 43858.569 43858.569 1246.7682 1246.7682 108000 -17508.793 -17508.793 -17648.557 -17648.557 270.38357 270.38357 43900.497 43900.497 -174.74119 -174.74119 Loop time of 33.8366 on 1 procs for 1000 steps with 4000 atoms Performance: 2.553 ns/day, 9.399 hours/ns, 29.554 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.441 | 33.441 | 33.441 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063311 | 0.063311 | 0.063311 | 0.0 | 0.19 Output | 7.1572e-05 | 7.1572e-05 | 7.1572e-05 | 0.0 | 0.00 Modify | 0.28709 | 0.28709 | 0.28709 | 0.0 | 0.85 Other | | 0.04468 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890028.0 ave 890028 max 890028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890028 Ave neighs/atom = 222.50700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.946498752099, Press = 0.511203499238305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17508.793 -17508.793 -17648.557 -17648.557 270.38357 270.38357 43900.497 43900.497 -174.74119 -174.74119 109000 -17514.413 -17514.413 -17656.895 -17656.895 275.63974 275.63974 43913.768 43913.768 -1113.2789 -1113.2789 Loop time of 34.2767 on 1 procs for 1000 steps with 4000 atoms Performance: 2.521 ns/day, 9.521 hours/ns, 29.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.864 | 33.864 | 33.864 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064931 | 0.064931 | 0.064931 | 0.0 | 0.19 Output | 0.00010957 | 0.00010957 | 0.00010957 | 0.0 | 0.00 Modify | 0.2988 | 0.2988 | 0.2988 | 0.0 | 0.87 Other | | 0.04925 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889376.0 ave 889376 max 889376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889376 Ave neighs/atom = 222.34400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940621903521, Press = 0.229711866160783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17514.413 -17514.413 -17656.895 -17656.895 275.63974 275.63974 43913.768 43913.768 -1113.2789 -1113.2789 110000 -17509.265 -17509.265 -17649.782 -17649.782 271.83796 271.83796 43901.657 43901.657 -222.68971 -222.68971 Loop time of 34.3111 on 1 procs for 1000 steps with 4000 atoms Performance: 2.518 ns/day, 9.531 hours/ns, 29.145 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.901 | 33.901 | 33.901 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065014 | 0.065014 | 0.065014 | 0.0 | 0.19 Output | 7.4142e-05 | 7.4142e-05 | 7.4142e-05 | 0.0 | 0.00 Modify | 0.29737 | 0.29737 | 0.29737 | 0.0 | 0.87 Other | | 0.04778 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889760.0 ave 889760 max 889760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889760 Ave neighs/atom = 222.44000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.938396953684, Press = -0.148931505352588 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17509.265 -17509.265 -17649.782 -17649.782 271.83796 271.83796 43901.657 43901.657 -222.68971 -222.68971 111000 -17511.421 -17511.421 -17651.801 -17651.801 271.57549 271.57549 43830.934 43830.934 2428.0776 2428.0776 Loop time of 33.4246 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.285 hours/ns, 29.918 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.045 | 33.045 | 33.045 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061661 | 0.061661 | 0.061661 | 0.0 | 0.18 Output | 0.00010358 | 0.00010358 | 0.00010358 | 0.0 | 0.00 Modify | 0.27767 | 0.27767 | 0.27767 | 0.0 | 0.83 Other | | 0.0404 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889462.0 ave 889462 max 889462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889462 Ave neighs/atom = 222.36550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939560213271, Press = -0.005254403611138 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17511.421 -17511.421 -17651.801 -17651.801 271.57549 271.57549 43830.934 43830.934 2428.0776 2428.0776 112000 -17508.396 -17508.396 -17650.507 -17650.507 274.92315 274.92315 43844.694 43844.694 2020.599 2020.599 Loop time of 33.7301 on 1 procs for 1000 steps with 4000 atoms Performance: 2.562 ns/day, 9.369 hours/ns, 29.647 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.338 | 33.338 | 33.338 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062757 | 0.062757 | 0.062757 | 0.0 | 0.19 Output | 7.2374e-05 | 7.2374e-05 | 7.2374e-05 | 0.0 | 0.00 Modify | 0.28518 | 0.28518 | 0.28518 | 0.0 | 0.85 Other | | 0.0437 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890378.0 ave 890378 max 890378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890378 Ave neighs/atom = 222.59450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.953405260173, Press = 0.667886177454923 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17508.396 -17508.396 -17650.507 -17650.507 274.92315 274.92315 43844.694 43844.694 2020.599 2020.599 113000 -17509.33 -17509.33 -17650.492 -17650.492 273.08762 273.08762 43901.026 43901.026 -310.5335 -310.5335 Loop time of 34.409 on 1 procs for 1000 steps with 4000 atoms Performance: 2.511 ns/day, 9.558 hours/ns, 29.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.998 | 33.998 | 33.998 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065011 | 0.065011 | 0.065011 | 0.0 | 0.19 Output | 0.00011696 | 0.00011696 | 0.00011696 | 0.0 | 0.00 Modify | 0.29965 | 0.29965 | 0.29965 | 0.0 | 0.87 Other | | 0.04623 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890132.0 ave 890132 max 890132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890132 Ave neighs/atom = 222.53300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958596003437, Press = 0.566126627781776 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17509.33 -17509.33 -17650.492 -17650.492 273.08762 273.08762 43901.026 43901.026 -310.5335 -310.5335 114000 -17511.214 -17511.214 -17654.338 -17654.338 276.8831 276.8831 43916.152 43916.152 -1118.569 -1118.569 Loop time of 34.1931 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.498 hours/ns, 29.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.786 | 33.786 | 33.786 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064585 | 0.064585 | 0.064585 | 0.0 | 0.19 Output | 7.4167e-05 | 7.4167e-05 | 7.4167e-05 | 0.0 | 0.00 Modify | 0.29674 | 0.29674 | 0.29674 | 0.0 | 0.87 Other | | 0.04539 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889326.0 ave 889326 max 889326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889326 Ave neighs/atom = 222.33150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.980891016422, Press = 0.248621810182174 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17511.214 -17511.214 -17654.338 -17654.338 276.8831 276.8831 43916.152 43916.152 -1118.569 -1118.569 115000 -17506.563 -17506.563 -17650.123 -17650.123 277.72787 277.72787 43903.297 43903.297 -271.66627 -271.66627 Loop time of 33.7969 on 1 procs for 1000 steps with 4000 atoms Performance: 2.556 ns/day, 9.388 hours/ns, 29.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.405 | 33.405 | 33.405 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063074 | 0.063074 | 0.063074 | 0.0 | 0.19 Output | 9.8033e-05 | 9.8033e-05 | 9.8033e-05 | 0.0 | 0.00 Modify | 0.28584 | 0.28584 | 0.28584 | 0.0 | 0.85 Other | | 0.04338 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889712.0 ave 889712 max 889712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889712 Ave neighs/atom = 222.42800 Neighbor list builds = 0 Dangerous builds = 0 43892.0950893218 LAMMPS calculation completed