LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.880978 2.880978 2.880978 Created orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23912.2170404509 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_115454747503_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8134.5883 -8134.5883 -8200 -8200 253.15 253.15 23912.217 23912.217 2921.8042 2921.8042 1000 -8067.3727 -8067.3727 -8132.8821 -8132.8821 253.52832 253.52832 24084.253 24084.253 3378.7616 3378.7616 Loop time of 152.011 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.225 hours/ns, 6.578 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 | 151.5 | 151.5 | 151.5 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097865 | 0.097865 | 0.097865 | 0.0 | 0.06 Output | 0.00021796 | 0.00021796 | 0.00021796 | 0.0 | 0.00 Modify | 0.35211 | 0.35211 | 0.35211 | 0.0 | 0.23 Other | | 0.06136 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8067.3727 -8067.3727 -8132.8821 -8132.8821 253.52832 253.52832 24084.253 24084.253 3378.7616 3378.7616 2000 -8066.2642 -8066.2642 -8132.8578 -8132.8578 257.72427 257.72427 24108.423 24108.423 1400.3185 1400.3185 Loop time of 149.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.630 hours/ns, 6.673 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 | 149.36 | 149.36 | 149.36 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097228 | 0.097228 | 0.097228 | 0.0 | 0.06 Output | 0.00023423 | 0.00023423 | 0.00023423 | 0.0 | 0.00 Modify | 0.35242 | 0.35242 | 0.35242 | 0.0 | 0.24 Other | | 0.06091 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209794 ave 209794 max 209794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209794 Ave neighs/atom = 104.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8066.2642 -8066.2642 -8132.8578 -8132.8578 257.72427 257.72427 24108.423 24108.423 1400.3185 1400.3185 3000 -8069.2541 -8069.2541 -8130.7811 -8130.7811 238.11595 238.11595 24109.289 24109.289 1120.7114 1120.7114 Loop time of 151.254 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.015 hours/ns, 6.611 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 | 150.74 | 150.74 | 150.74 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097805 | 0.097805 | 0.097805 | 0.0 | 0.06 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.35685 | 0.35685 | 0.35685 | 0.0 | 0.24 Other | | 0.06183 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209432 ave 209432 max 209432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209432 Ave neighs/atom = 104.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8069.2541 -8069.2541 -8130.7811 -8130.7811 238.11595 238.11595 24109.289 24109.289 1120.7114 1120.7114 4000 -8065.397 -8065.397 -8134.1992 -8134.1992 266.2719 266.2719 24116.548 24116.548 612.18948 612.18948 Loop time of 151.043 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.956 hours/ns, 6.621 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 | 150.53 | 150.53 | 150.53 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097412 | 0.097412 | 0.097412 | 0.0 | 0.06 Output | 0.00024795 | 0.00024795 | 0.00024795 | 0.0 | 0.00 Modify | 0.35363 | 0.35363 | 0.35363 | 0.0 | 0.23 Other | | 0.06099 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209130 ave 209130 max 209130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209130 Ave neighs/atom = 104.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8065.397 -8065.397 -8134.1992 -8134.1992 266.2719 266.2719 24116.548 24116.548 612.18948 612.18948 5000 -8069.3265 -8069.3265 -8134.6988 -8134.6988 252.99741 252.99741 24107.699 24107.699 990.07035 990.07035 Loop time of 152.832 on 1 procs for 1000 steps with 2000 atoms Performance: 0.565 ns/day, 42.453 hours/ns, 6.543 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 | 152.31 | 152.31 | 152.31 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099176 | 0.099176 | 0.099176 | 0.0 | 0.06 Output | 0.00016697 | 0.00016697 | 0.00016697 | 0.0 | 0.00 Modify | 0.36383 | 0.36383 | 0.36383 | 0.0 | 0.24 Other | | 0.06221 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209376 ave 209376 max 209376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209376 Ave neighs/atom = 104.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 247.834812003668, Press = -394.758070578651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8069.3265 -8069.3265 -8134.6988 -8134.6988 252.99741 252.99741 24107.699 24107.699 990.07035 990.07035 6000 -8066.372 -8066.372 -8133.542 -8133.542 259.95476 259.95476 24102.169 24102.169 1805.0495 1805.0495 Loop time of 154.141 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.817 hours/ns, 6.488 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 | 153.59 | 153.59 | 153.59 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099041 | 0.099041 | 0.099041 | 0.0 | 0.06 Output | 0.00016778 | 0.00016778 | 0.00016778 | 0.0 | 0.00 Modify | 0.38682 | 0.38682 | 0.38682 | 0.0 | 0.25 Other | | 0.06172 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209454 ave 209454 max 209454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209454 Ave neighs/atom = 104.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.338331136479, Press = -25.3225643954218 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8066.372 -8066.372 -8133.542 -8133.542 259.95476 259.95476 24102.169 24102.169 1805.0495 1805.0495 7000 -8066.866 -8066.866 -8135.6686 -8135.6686 266.27345 266.27345 24085.53 24085.53 2743.1175 2743.1175 Loop time of 154.568 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.935 hours/ns, 6.470 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 | 154.02 | 154.02 | 154.02 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098564 | 0.098564 | 0.098564 | 0.0 | 0.06 Output | 0.00016623 | 0.00016623 | 0.00016623 | 0.0 | 0.00 Modify | 0.38662 | 0.38662 | 0.38662 | 0.0 | 0.25 Other | | 0.06179 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209618 ave 209618 max 209618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209618 Ave neighs/atom = 104.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.663858629339, Press = -12.0244432424192 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8066.866 -8066.866 -8135.6686 -8135.6686 266.27345 266.27345 24085.53 24085.53 2743.1175 2743.1175 8000 -8068.4392 -8068.4392 -8135.0434 -8135.0434 257.76538 257.76538 24086.31 24086.31 2694.6508 2694.6508 Loop time of 154.928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.558 ns/day, 43.036 hours/ns, 6.455 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 | 154.38 | 154.38 | 154.38 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09993 | 0.09993 | 0.09993 | 0.0 | 0.06 Output | 0.00016668 | 0.00016668 | 0.00016668 | 0.0 | 0.00 Modify | 0.38719 | 0.38719 | 0.38719 | 0.0 | 0.25 Other | | 0.06242 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210044 ave 210044 max 210044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210044 Ave neighs/atom = 105.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.236332577871, Press = -10.9305808759779 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8068.4392 -8068.4392 -8135.0434 -8135.0434 257.76538 257.76538 24086.31 24086.31 2694.6508 2694.6508 9000 -8066.891 -8066.891 -8131.4145 -8131.4145 249.71248 249.71248 24105.459 24105.459 1737.7051 1737.7051 Loop time of 150.594 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.832 hours/ns, 6.640 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 | 150.06 | 150.06 | 150.06 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096782 | 0.096782 | 0.096782 | 0.0 | 0.06 Output | 0.00016435 | 0.00016435 | 0.00016435 | 0.0 | 0.00 Modify | 0.37711 | 0.37711 | 0.37711 | 0.0 | 0.25 Other | | 0.06107 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210008 ave 210008 max 210008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210008 Ave neighs/atom = 105.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.447866773865, Press = -6.58353421345232 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8066.891 -8066.891 -8131.4145 -8131.4145 249.71248 249.71248 24105.459 24105.459 1737.7051 1737.7051 10000 -8068.8352 -8068.8352 -8135.6668 -8135.6668 258.64522 258.64522 24118.506 24118.506 -81.864599 -81.864599 Loop time of 151.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.122 hours/ns, 6.595 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 | 151.1 | 151.1 | 151.1 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097602 | 0.097602 | 0.097602 | 0.0 | 0.06 Output | 0.00016364 | 0.00016364 | 0.00016364 | 0.0 | 0.00 Modify | 0.37948 | 0.37948 | 0.37948 | 0.0 | 0.25 Other | | 0.06202 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209142 ave 209142 max 209142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209142 Ave neighs/atom = 104.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.597996474633, Press = -4.93577695029161 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8068.8352 -8068.8352 -8135.6668 -8135.6668 258.64522 258.64522 24118.506 24118.506 -81.864599 -81.864599 11000 -8065.2532 -8065.2532 -8131.2369 -8131.2369 255.36386 255.36386 24120.665 24120.665 846.15671 846.15671 Loop time of 152.034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.232 hours/ns, 6.577 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 | 151.49 | 151.49 | 151.49 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097626 | 0.097626 | 0.097626 | 0.0 | 0.06 Output | 0.00020613 | 0.00020613 | 0.00020613 | 0.0 | 0.00 Modify | 0.38081 | 0.38081 | 0.38081 | 0.0 | 0.25 Other | | 0.0616 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209240 ave 209240 max 209240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209240 Ave neighs/atom = 104.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.026601781319, Press = -5.49155643568945 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8065.2532 -8065.2532 -8131.2369 -8131.2369 255.36386 255.36386 24120.665 24120.665 846.15671 846.15671 12000 -8066.9466 -8066.9466 -8132.8698 -8132.8698 255.12967 255.12967 24112.937 24112.937 977.05805 977.05805 Loop time of 150.805 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.890 hours/ns, 6.631 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 | 150.27 | 150.27 | 150.27 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098787 | 0.098787 | 0.098787 | 0.0 | 0.07 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.37725 | 0.37725 | 0.37725 | 0.0 | 0.25 Other | | 0.06179 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208824 ave 208824 max 208824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208824 Ave neighs/atom = 104.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.008120223404, Press = -4.69923655100586 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8066.9466 -8066.9466 -8132.8698 -8132.8698 255.12967 255.12967 24112.937 24112.937 977.05805 977.05805 13000 -8066.5979 -8066.5979 -8133.1287 -8133.1287 257.48083 257.48083 24113.95 24113.95 1039.3301 1039.3301 Loop time of 152.366 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.324 hours/ns, 6.563 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 | 151.82 | 151.82 | 151.82 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09894 | 0.09894 | 0.09894 | 0.0 | 0.06 Output | 0.00016455 | 0.00016455 | 0.00016455 | 0.0 | 0.00 Modify | 0.38093 | 0.38093 | 0.38093 | 0.0 | 0.25 Other | | 0.06159 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209344 ave 209344 max 209344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209344 Ave neighs/atom = 104.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.956198994266, Press = -4.22741217595175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8066.5979 -8066.5979 -8133.1287 -8133.1287 257.48083 257.48083 24113.95 24113.95 1039.3301 1039.3301 14000 -8067.5677 -8067.5677 -8133.907 -8133.907 256.74013 256.74013 24097.329 24097.329 2164.8314 2164.8314 Loop time of 151.085 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.968 hours/ns, 6.619 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 | 150.55 | 150.55 | 150.55 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097786 | 0.097786 | 0.097786 | 0.0 | 0.06 Output | 0.00016757 | 0.00016757 | 0.00016757 | 0.0 | 0.00 Modify | 0.37901 | 0.37901 | 0.37901 | 0.0 | 0.25 Other | | 0.06146 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209348 ave 209348 max 209348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209348 Ave neighs/atom = 104.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.779391297363, Press = -2.23223458639935 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8067.5677 -8067.5677 -8133.907 -8133.907 256.74013 256.74013 24097.329 24097.329 2164.8314 2164.8314 15000 -8063.3899 -8063.3899 -8131.5788 -8131.5788 263.898 263.898 24096.967 24096.967 2751.4104 2751.4104 Loop time of 151.152 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.987 hours/ns, 6.616 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 | 150.62 | 150.62 | 150.62 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097912 | 0.097912 | 0.097912 | 0.0 | 0.06 Output | 0.00016435 | 0.00016435 | 0.00016435 | 0.0 | 0.00 Modify | 0.37575 | 0.37575 | 0.37575 | 0.0 | 0.25 Other | | 0.06103 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209422 ave 209422 max 209422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209422 Ave neighs/atom = 104.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921553546056, Press = -0.195345343880037 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8063.3899 -8063.3899 -8131.5788 -8131.5788 263.898 263.898 24096.967 24096.967 2751.4104 2751.4104 16000 -8067.0421 -8067.0421 -8133.736 -8133.736 258.11204 258.11204 24104.144 24104.144 1619.9012 1619.9012 Loop time of 150.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.678 hours/ns, 6.665 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 | 149.51 | 149.51 | 149.51 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098048 | 0.098048 | 0.098048 | 0.0 | 0.07 Output | 0.00016641 | 0.00016641 | 0.00016641 | 0.0 | 0.00 Modify | 0.37459 | 0.37459 | 0.37459 | 0.0 | 0.25 Other | | 0.06136 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209432 ave 209432 max 209432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209432 Ave neighs/atom = 104.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.02044934094, Press = -0.896968463327436 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8067.0421 -8067.0421 -8133.736 -8133.736 258.11204 258.11204 24104.144 24104.144 1619.9012 1619.9012 17000 -8067.6246 -8067.6246 -8132.9055 -8132.9055 252.64361 252.64361 24108.508 24108.508 1243.7541 1243.7541 Loop time of 152.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.313 hours/ns, 6.565 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 | 151.78 | 151.78 | 151.78 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09878 | 0.09878 | 0.09878 | 0.0 | 0.06 Output | 0.00016649 | 0.00016649 | 0.00016649 | 0.0 | 0.00 Modify | 0.38058 | 0.38058 | 0.38058 | 0.0 | 0.25 Other | | 0.0616 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209434 ave 209434 max 209434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209434 Ave neighs/atom = 104.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.066391206483, Press = -0.780711061853579 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8067.6246 -8067.6246 -8132.9055 -8132.9055 252.64361 252.64361 24108.508 24108.508 1243.7541 1243.7541 18000 -8068.744 -8068.744 -8134.7203 -8134.7203 255.3351 255.3351 24097.044 24097.044 1832.5091 1832.5091 Loop time of 153.486 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.635 hours/ns, 6.515 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 | 152.94 | 152.94 | 152.94 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0989 | 0.0989 | 0.0989 | 0.0 | 0.06 Output | 0.00022863 | 0.00022863 | 0.00022863 | 0.0 | 0.00 Modify | 0.38311 | 0.38311 | 0.38311 | 0.0 | 0.25 Other | | 0.06168 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209412 ave 209412 max 209412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209412 Ave neighs/atom = 104.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156839182774, Press = -0.733265380225339 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8068.744 -8068.744 -8134.7203 -8134.7203 255.3351 255.3351 24097.044 24097.044 1832.5091 1832.5091 19000 -8066.557 -8066.557 -8132.9283 -8132.9283 256.86374 256.86374 24105.733 24105.733 1699.7362 1699.7362 Loop time of 150.506 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.807 hours/ns, 6.644 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 | 149.97 | 149.97 | 149.97 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097673 | 0.097673 | 0.097673 | 0.0 | 0.06 Output | 0.00021184 | 0.00021184 | 0.00021184 | 0.0 | 0.00 Modify | 0.37845 | 0.37845 | 0.37845 | 0.0 | 0.25 Other | | 0.06158 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209588 ave 209588 max 209588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209588 Ave neighs/atom = 104.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.256738061567, Press = 1.16498623903938 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8066.557 -8066.557 -8132.9283 -8132.9283 256.86374 256.86374 24105.733 24105.733 1699.7362 1699.7362 20000 -8070.95 -8070.95 -8136.2247 -8136.2247 252.62019 252.62019 24102.749 24102.749 1038.1733 1038.1733 Loop time of 150.895 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.915 hours/ns, 6.627 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 | 150.36 | 150.36 | 150.36 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098179 | 0.098179 | 0.098179 | 0.0 | 0.07 Output | 0.0002031 | 0.0002031 | 0.0002031 | 0.0 | 0.00 Modify | 0.37488 | 0.37488 | 0.37488 | 0.0 | 0.25 Other | | 0.06063 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209426 ave 209426 max 209426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209426 Ave neighs/atom = 104.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152296025879, Press = 2.61781141754734 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8070.95 -8070.95 -8136.2247 -8136.2247 252.62019 252.62019 24102.749 24102.749 1038.1733 1038.1733 21000 -8067.9203 -8067.9203 -8135.5671 -8135.5671 261.80006 261.80006 24114.053 24114.053 406.18015 406.18015 Loop time of 150.373 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.770 hours/ns, 6.650 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 | 149.84 | 149.84 | 149.84 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096659 | 0.096659 | 0.096659 | 0.0 | 0.06 Output | 0.00020938 | 0.00020938 | 0.00020938 | 0.0 | 0.00 Modify | 0.37247 | 0.37247 | 0.37247 | 0.0 | 0.25 Other | | 0.06163 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209586 ave 209586 max 209586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209586 Ave neighs/atom = 104.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.083578385764, Press = 2.74413628929256 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8067.9203 -8067.9203 -8135.5671 -8135.5671 261.80006 261.80006 24114.053 24114.053 406.18015 406.18015 22000 -8066.9428 -8066.9428 -8133.0873 -8133.0873 255.98605 255.98605 24119.421 24119.421 438.03044 438.03044 Loop time of 150.992 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.942 hours/ns, 6.623 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 | 150.45 | 150.45 | 150.45 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098426 | 0.098426 | 0.098426 | 0.0 | 0.07 Output | 0.00020457 | 0.00020457 | 0.00020457 | 0.0 | 0.00 Modify | 0.37862 | 0.37862 | 0.37862 | 0.0 | 0.25 Other | | 0.06128 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209282 ave 209282 max 209282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209282 Ave neighs/atom = 104.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.031142031947, Press = 0.464264742694407 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8066.9428 -8066.9428 -8133.0873 -8133.0873 255.98605 255.98605 24119.421 24119.421 438.03044 438.03044 23000 -8068.5611 -8068.5611 -8133.0677 -8133.0677 249.64729 249.64729 24121.267 24121.267 336.56417 336.56417 Loop time of 151.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.188 hours/ns, 6.584 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 | 151.34 | 151.34 | 151.34 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098038 | 0.098038 | 0.098038 | 0.0 | 0.06 Output | 0.00020129 | 0.00020129 | 0.00020129 | 0.0 | 0.00 Modify | 0.37791 | 0.37791 | 0.37791 | 0.0 | 0.25 Other | | 0.06114 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209220 ave 209220 max 209220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209220 Ave neighs/atom = 104.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.041861738228, Press = -0.378403139021122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8068.5611 -8068.5611 -8133.0677 -8133.0677 249.64729 249.64729 24121.267 24121.267 336.56417 336.56417 24000 -8065.7577 -8065.7577 -8132.2111 -8132.2111 257.18132 257.18132 24122.2 24122.2 510.17006 510.17006 Loop time of 151.196 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 41.999 hours/ns, 6.614 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 | 150.66 | 150.66 | 150.66 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097402 | 0.097402 | 0.097402 | 0.0 | 0.06 Output | 0.00025312 | 0.00025312 | 0.00025312 | 0.0 | 0.00 Modify | 0.37750.37498 | 0.37498 | 0.0 | 0.25 Other | | 0.06095 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206622 ave 206622 max 206622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206622 Ave neighs/atom = 103.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.452568243515, Press = -0.56030929239591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8032.8507 -8032.8507 -8114.33 -8114.33 315.33354 315.33354 24149.156 24149.156 2743.9393 2743.9393 25000 -8036.7576 -8036.7576 -8115.4104 -8115.4104 304.39452 304.39452 24190.815 24190.815 -860.24847 -860.24847 Loop time of 150.003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.668 hours/ns, 6.667 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 | 149.47 | 149.47 | 149.47 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096681 | 0.096681 | 0.096681 | 0.0 | 0.06 Output | 0.00016371 | 0.00016371 | 0.00016371 | 0.0 | 0.00 Modify | 0.37665 | 0.37665 | 0.37665 | 0.0 | 0.25 Other | | 0.06109 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207226 ave 207226 max 207226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207226 Ave neighs/atom = 103.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.471117562208, Press = 1.45988415926359 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8036.7576 -8036.7576 -8115.4104 -8115.4104 304.39452 304.39452 24190.815 24190.815 -860.24847 -860.24847 26000 -8033.9972 -8033.9972 -8114.5972 -8114.5972 311.93039 311.93039 24200.15 24200.15 -1569.5391 -1569.5391 Loop time of 150.655 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.849 hours/ns, 6.638 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 | 150.12 | 150.12 | 150.12 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096727 | 0.096727 | 0.096727 | 0.0 | 0.06 Output | 0.0001659 | 0.0001659 | 0.0001659 | 0.0 | 0.00 Modify | 0.37917 | 0.37917 | 0.37917 | 0.0 | 0.25 Other | | 0.06146 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206296 ave 206296 max 206296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206296 Ave neighs/atom = 103.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.459608239065, Press = -3.71684779084348 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8033.9972 -8033.9972 -8114.5972 -8114.5972 311.93039 311.93039 24200.15 24200.15 -1569.5391 -1569.5391 27000 -8037.2105 -8037.2105 -8116.9565 -8116.9565 308.6252 308.6252 24145.424 24145.424 2339.971 2339.971 Loop time of 149.173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.437 hours/ns, 6.704 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 | 148.64 | 148.64 | 148.64 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096323 | 0.096323 | 0.096323 | 0.0 | 0.06 Output | 0.00016644 | 0.00016644 | 0.00016644 | 0.0 | 0.00 Modify | 0.37381 | 0.37381 | 0.37381 | 0.0 | 0.25 Other | | 0.06112 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206204 ave 206204 max 206204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206204 Ave neighs/atom = 103.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.365076514807, Press = -1.55202116724096 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8037.2105 -8037.2105 -8116.9565 -8116.9565 308.6252 308.6252 24145.424 24145.424 2339.971 2339.971 28000 -8036.2423 -8036.2423 -8118.6231 -8118.6231 318.82217 318.82217 24182.995 24182.995 -743.4014 -743.4014 Loop time of 149.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.569 hours/ns, 6.682 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 | 149.12 | 149.12 | 149.12 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096823 | 0.096823 | 0.096823 | 0.0 | 0.06 Output | 0.00016485 | 0.00016485 | 0.00016485 | 0.0 | 0.00 Modify | 0.37353 | 0.37353 | 0.37353 | 0.0 | 0.25 Other | | 0.06061 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207266 ave 207266 max 207266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207266 Ave neighs/atom = 103.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.361717480526, Press = 0.949727132342434 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8036.2423 -8036.2423 -8118.6231 -8118.6231 318.82217 318.82217 24182.995 24182.995 -743.4014 -743.4014 29000 -8032.6877 -8032.6877 -8116.47 -8116.47 324.24631 324.24631 24200.289 24200.289 -1586.2497 -1586.2497 Loop time of 149.689 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.580 hours/ns, 6.681 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 | 149.16 | 149.16 | 149.16 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096586 | 0.096586 | 0.096586 | 0.0 | 0.06 Output | 0.00016559 | 0.00016559 | 0.00016559 | 0.0 | 0.00 Modify | 0.37585 | 0.37585 | 0.37585 | 0.0 | 0.25 Other | | 0.06089 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206948 ave 206948 max 206948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206948 Ave neighs/atom = 103.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.355337450119, Press = -2.40647268760254 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8032.6877 -8032.6877 -8116.47 -8116.47 324.24631 324.24631 24200.289 24200.289 -1586.2497 -1586.2497 30000 -8035.4617 -8035.4617 -8116.1841 -8116.1841 312.40404 312.40404 24140.865 24140.865 2936.7731 2936.7731 Loop time of 149.562 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.545 hours/ns, 6.686 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 | 149.03 | 149.03 | 149.03 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097089 | 0.097089 | 0.097089 | 0.0 | 0.06 Output | 0.00020511 | 0.00020511 | 0.00020511 | 0.0 | 0.00 Modify | 0.37855 | 0.37855 | 0.37855 | 0.0 | 0.25 Other | | 0.06044 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206214 ave 206214 max 206214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206214 Ave neighs/atom = 103.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.434923362081, Press = -1.86467724825808 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8035.4617 -8035.4617 -8116.1841 -8116.1841 312.40404 312.40404 24140.865 24140.865 2936.7731 2936.7731 31000 -8034.9569 -8034.9569 -8116.1228 -8116.1228 314.12064 314.12064 24173.701 24173.701 307.12813 307.12813 Loop time of 151.022 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.951 hours/ns, 6.622 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 | 150.49 | 150.49 | 150.49 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096375 | 0.096375 | 0.096375 | 0.0 | 0.06 Output | 0.00016471 | 0.00016471 | 0.00016471 | 0.0 | 0.00 Modify | 0.37836 | 0.37836 | 0.37836 | 0.0 | 0.25 Other | | 0.06119 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207446 ave 207446 max 207446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207446 Ave neighs/atom = 103.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.593578260859, Press = 3.34783819994711 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8034.9569 -8034.9569 -8116.1228 -8116.1228 314.12064 314.12064 24173.701 24173.701 307.12813 307.12813 32000 -8033.131 -8033.131 -8115.33 -8115.33 318.11874 318.11874 24205.473 24205.473 -1929.3449 -1929.3449 Loop time of 151.236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.010 hours/ns, 6.612 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 | 150.7 | 150.7 | 150.7 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096531 | 0.096531 | 0.096531 | 0.0 | 0.06 Output | 0.00020354 | 0.00020354 | 0.00020354 | 0.0 | 0.00 Modify | 0.3772 | 0.3772 | 0.3772 | 0.0 | 0.25 Other | | 0.06196 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206766 ave 206766 max 206766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206766 Ave neighs/atom = 103.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.638742626187, Press = -1.44146467765796 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8033.131 -8033.131 -8115.33 -8115.33 318.11874 318.11874 24205.473 24205.473 -1929.3449 -1929.3449 33000 -8038.1634 -8038.1634 -8118.632 -8118.632 311.42177 311.42177 24172.988 24172.988 -119.55897 -119.55897 Loop time of 151.839 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.178 hours/ns, 6.586 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 | 151.29 | 151.29 | 151.29 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097815 | 0.097815 | 0.097815 | 0.0 | 0.06 Output | 0.00016493 | 0.00016493 | 0.00016493 | 0.0 | 0.00 Modify | 0.38525 | 0.38525 | 0.38525 | 0.0 | 0.25 Other | | 0.06166 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206014 ave 206014 max 206014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206014 Ave neighs/atom = 103.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.721657686938, Press = -1.63323482137752 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8038.1634 -8038.1634 -8118.632 -8118.632 311.42177 311.42177 24172.988 24172.988 -119.55897 -119.55897 34000 -8035.8801 -8035.8801 -8118.0802 -8118.0802 318.12287 318.12287 24165.505 24165.505 840.9759 840.9759 Loop time of 149.248 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.458 hours/ns, 6.700 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 | 148.72 | 148.72 | 148.72 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096147 | 0.096147 | 0.096147 | 0.0 | 0.06 Output | 0.00019728 | 0.00019728 | 0.00019728 | 0.0 | 0.00 Modify | 0.37253 | 0.37253 | 0.37253 | 0.0 | 0.25 Other | | 0.06075 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206816 ave 206816 max 206816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206816 Ave neighs/atom = 103.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.70873449207, Press = -0.211285022618873 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8035.8801 -8035.8801 -8118.0802 -8118.0802 318.12287 318.12287 24165.505 24165.505 840.9759 840.9759 35000 -8035.7748 -8035.7748 -8118.6227 -8118.6227 320.62989 320.62989 24191.279 24191.279 -1451.7154 -1451.7154 Loop time of 150.16 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.711 hours/ns, 6.660 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 | 149.62 | 149.62 | 149.62 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09718 | 0.09718 | 0.09718 | 0.0 | 0.06 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.3785 | 0.3785 | 0.3785 | 0.0 | 0.25 Other | | 0.06138 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207336 ave 207336 max 207336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207336 Ave neighs/atom = 103.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.629988240905, Press = 0.382966005224623 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8035.7748 -8035.7748 -8118.6227 -8118.6227 320.62989 320.62989 24191.279 24191.279 -1451.7154 -1451.7154 36000 -8037.5442 -8037.5442 -8117.7397 -8117.7397 310.36481 310.36481 24182.121 24182.121 -636.28093 -636.28093 Loop time of 151.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.972 hours/ns, 6.618 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 | 150.56 | 150.56 | 150.56 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09742 | 0.09742 | 0.09742 | 0.0 | 0.06 Output | 0.0001643 | 0.0001643 | 0.0001643 | 0.0 | 0.00 Modify | 0.38054 | 0.38054 | 0.38054 | 0.0 | 0.25 Other | | 0.06117 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206658 ave 206658 max 206658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206658 Ave neighs/atom = 103.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.675150950923, Press = -2.95441683255392 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8037.5442 -8037.5442 -8117.7397 -8117.7397 310.36481 310.36481 24182.121 24182.121 -636.28093 -636.28093 37000 -8035.1728 -8035.1728 -8117.9343 -8117.9343 320.29541 320.29541 24135.367 24135.367 2958.0243 2958.0243 Loop time of 149.476 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.521 hours/ns, 6.690 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 | 148.94 | 148.94 | 148.94 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097063 | 0.097063 | 0.097063 | 0.0 | 0.06 Output | 0.00019966 | 0.00019966 | 0.00019966 | 0.0 | 0.00 Modify | 0.37902 | 0.37902 | 0.37902 | 0.0 | 0.25 Other | | 0.06052 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206812 ave 206812 max 206812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206812 Ave neighs/atom = 103.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.796168082813, Press = 0.0064996255204511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8035.1728 -8035.1728 -8117.9343 -8117.9343 320.29541 320.29541 24135.367 24135.367 2958.0243 2958.0243 38000 -8032.7368 -8032.7368 -8115.699 -8115.699 321.07228 321.07228 24208.417 24208.417 -2173.3199 -2173.3199 Loop time of 151.102 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.973 hours/ns, 6.618 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 | 150.56 | 150.56 | 150.56 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098215 | 0.098215 | 0.098215 | 0.0 | 0.06 Output | 0.0002128 | 0.0002128 | 0.0002128 | 0.0 | 0.00 Modify | 0.3822 | 0.3822 | 0.3822 | 0.0 | 0.25 Other | | 0.06129 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207690 ave 207690 max 207690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207690 Ave neighs/atom = 103.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.843504074329, Press = 0.846220300665265 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8032.7368 -8032.7368 -8115.699 -8115.699 321.07228 321.07228 24208.417 24208.417 -2173.3199 -2173.3199 39000 -8037.3477 -8037.3477 -8116.6204 -8116.6204 306.79367 306.79367 24187.926 24187.926 -1012.8582 -1012.8582 Loop time of 150.393 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.776 hours/ns, 6.649 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 | 149.85 | 149.85 | 149.85 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097149 | 0.097149 | 0.097149 | 0.0 | 0.06 Output | 0.00016684 | 0.00016684 | 0.00016684 | 0.0 | 0.00 Modify | 0.38109 | 0.38109 | 0.38109 | 0.0 | 0.25 Other | | 0.06105 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205974 ave 205974 max 205974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205974 Ave neighs/atom = 102.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853832226915, Press = -2.8186729057809 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8037.3477 -8037.3477 -8116.6204 -8116.6204 306.79367 306.79367 24187.926 24187.926 -1012.8582 -1012.8582 40000 -8034.1324 -8034.1324 -8115.9168 -8115.9168 316.51417 316.51417 24152.036 24152.036 2064.4105 2064.4105 Loop time of 150.286 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.746 hours/ns, 6.654 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 | 149.74 | 149.74 | 149.74 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097185 | 0.097185 | 0.097185 | 0.0 | 0.06 Output | 0.00020306 | 0.00020306 | 0.00020306 | 0.0 | 0.00 Modify | 0.38989 | 0.38989 | 0.38989 | 0.0 | 0.26 Other | | 0.0613 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206468 ave 206468 max 206468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206468 Ave neighs/atom = 103.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.774896440348, Press = -0.34386560018412 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8034.1324 -8034.1324 -8115.9168 -8115.9168 316.51417 316.51417 24152.036 24152.036 2064.4105 2064.4105 41000 -8037.1003 -8037.1003 -8115.8876 -8115.8876 304.91503 304.91503 24181.019 24181.019 -266.88282 -266.88282 Loop time of 150.251 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.736 hours/ns, 6.656 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 | 149.71 | 149.71 | 149.71 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096578 | 0.096578 | 0.096578 | 0.0 | 0.06 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.37809 | 0.37809 | 0.37809 | 0.0 | 0.25 Other | | 0.06075 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207030 ave 207030 max 207030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207030 Ave neighs/atom = 103.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.78101319246, Press = 0.281018968574841 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8037.1003 -8037.1003 -8115.8876 -8115.8876 304.91503 304.91503 24181.019 24181.019 -266.88282 -266.88282 42000 -8033.7763 -8033.7763 -8116.5738 -8116.5738 320.4351 320.4351 24190.742 24190.742 -935.77613 -935.77613 Loop time of 147.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.017 hours/ns, 6.772 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 | 147.13 | 147.13 | 147.13 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095258 | 0.095258 | 0.095258 | 0.0 | 0.06 Output | 0.00024818 | 0.00024818 | 0.00024818 | 0.0 | 0.00 Modify | 0.3699 | 0.3699 | 0.3699 | 0.0 | 0.25 Other | | 0.06053 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206564 ave 206564 max 206564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206564 Ave neighs/atom = 103.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.800738698165, Press = -1.21948545766577 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8033.7763 -8033.7763 -8116.5738 -8116.5738 320.4351 320.4351 24190.742 24190.742 -935.77613 -935.77613 43000 -8034.6839 -8034.6839 -8118.0467 -8118.0467 322.623 322.623 24171.226 24171.226 466.33463 466.33463 Loop time of 148.897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.360 hours/ns, 6.716 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 | 148.37 | 148.37 | 148.37 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096425 | 0.096425 | 0.096425 | 0.0 | 0.06 Output | 0.00016605 | 0.00016605 | 0.00016605 | 0.0 | 0.00 Modify | 0.3741 | 0.3741 | 0.3741 | 0.0 | 0.25 Other | | 0.06056 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206458 ave 206458 max 206458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206458 Ave neighs/atom = 103.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878570325843, Press = -0.984454436913494 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8034.6839 -8034.6839 -8118.0467 -8118.0467 322.623 322.623 24171.226 24171.226 466.33463 466.33463 44000 -8034.1936 -8034.1936 -8116.7124 -8116.7124 319.35645 319.35645 24185.949 24185.949 -535.76209 -535.76209 Loop time of 149.389 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.497 hours/ns, 6.694 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 | 148.85 | 148.85 | 148.85 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097339 | 0.097339 | 0.097339 | 0.0 | 0.07 Output | 0.0001653 | 0.0001653 | 0.0001653 | 0.0 | 0.00 Modify | 0.37788 | 0.37788 | 0.37788 | 0.0 | 0.25 Other | | 0.06066 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206944 ave 206944 max 206944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206944 Ave neighs/atom = 103.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.914653768639, Press = -0.604353302547101 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8034.1936 -8034.1936 -8116.7124 -8116.7124 319.35645 319.35645 24185.949 24185.949 -535.76209 -535.76209 45000 -8037.0225 -8037.0225 -8117.6603 -8117.6603 312.07652 312.07652 24183.018 24183.018 -546.74037 -546.74037 Loop time of 148.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.239 hours/ns, 6.736 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 | 147.93 | 147.93 | 147.93 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096668 | 0.096668 | 0.096668 | 0.0 | 0.07 Output | 0.00016547 | 0.00016547 | 0.00016547 | 0.0 | 0.00 Modify | 0.37489 | 0.37489 | 0.37489 | 0.0 | 0.25 Other | | 0.06035 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206418 ave 206418 max 206418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206418 Ave neighs/atom = 103.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.993302049298, Press = -1.04418694610777 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8037.0225 -8037.0225 -8117.6603 -8117.6603 312.07652 312.07652 24183.018 24183.018 -546.74037 -546.74037 46000 -8033.9259 -8033.9259 -8115.5073 -8115.5073 315.72826 315.72826 24182.71 24182.71 -122.58522 -122.58522 Loop time of 149.626 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.563 hours/ns, 6.683 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 | 149.09 | 149.09 | 149.09 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096935 | 0.096935 | 0.096935 | 0.0 | 0.06 Output | 0.00016384 | 0.00016384 | 0.00016384 | 0.0 | 0.00 Modify | 0.37788 | 0.37788 | 0.37788 | 0.0 | 0.25 Other | | 0.06077 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206716 ave 206716 max 206716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206716 Ave neighs/atom = 103.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.010459047223, Press = -1.23558323631377 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8033.9259 -8033.9259 -8115.5073 -8115.5073 315.72826 315.72826 24182.71 24182.71 -122.58522 -122.58522 47000 -8035.5169 -8035.5169 -8113.5501 -8113.5501 301.99671 301.99671 24160.399 24160.399 1952.4611 1952.4611 Loop time of 151.937 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.205 hours/ns, 6.582 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 | 151.39 | 151.39 | 151.39 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097921 | 0.097921 | 0.097921 | 0.0 | 0.06 Output | 0.00016452 | 0.00016452 | 0.00016452 | 0.0 | 0.00 Modify | 0.38497 | 0.38497 | 0.38497 | 0.0 | 0.25 Other | | 0.06101 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206606 ave 206606 max 206606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206606 Ave neighs/atom = 103.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.948912786591, Press = 0.450675453303849 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8035.5169 -8035.5169 -8113.5501 -8113.5501 301.99671 301.99671 24160.399 24160.399 1952.4611 1952.4611 48000 -8034.7725 -8034.7725 -8117.3166 -8117.3166 319.45427 319.45427 24221.164 24221.164 -3601.4791 -3601.4791 Loop time of 150.147 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.708 hours/ns, 6.660 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 | 149.61 | 149.61 | 149.61 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096782 | 0.096782 | 0.096782 | 0.0 | 0.06 Output | 0.00020344 | 0.00020344 | 0.00020344 | 0.0 | 0.00 Modify | 0.37978 | 0.37978 | 0.37978 | 0.0 | 0.25 Other | | 0.06112 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206878 ave 206878 max 206878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206878 Ave neighs/atom = 103.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924640968862, Press = -0.949956180988761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8034.7725 -8034.7725 -8117.3166 -8117.3166 319.45427 319.45427 24221.164 24221.164 -3601.4791 -3601.4791 49000 -8033.4229 -8033.4229 -8115.1948 -8115.1948 316.46565 316.46565 24168.33 24168.33 1237.4407 1237.4407 Loop time of 150.718 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.866 hours/ns, 6.635 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 | 150.18 | 150.18 | 150.18 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097699 | 0.097699 | 0.097699 | 0.0 | 0.06 Output | 0.00016259 | 0.00016259 | 0.00016259 | 0.0 | 0.00 Modify | 0.38104 | 0.38104 | 0.38104 | 0.0 | 0.25 Other | | 0.06088 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205808 ave 205808 max 205808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205808 Ave neighs/atom = 102.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896483338084, Press = -2.9496329792949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8033.4229 -8033.4229 -8115.1948 -8115.1948 316.46565 316.46565 24168.33 24168.33 1237.4407 1237.4407 50000 -8037.0759 -8037.0759 -8116.7403 -8116.7403 308.30939 308.30939 24150.501 24150.501 1907.4565 1907.4565 Loop time of 150.08 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.689 hours/ns, 6.663 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 | 149.55 | 149.55 | 149.55 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096468 | 0.096468 | 0.096468 | 0.0 | 0.06 Output | 0.00016649 | 0.00016649 | 0.00016649 | 0.0 | 0.00 Modify | 0.3773 | 0.3773 | 0.3773 | 0.0 | 0.25 Other | | 0.061 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206864 ave 206864 max 206864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206864 Ave neighs/atom = 103.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930221551222, Press = -0.0138670803023382 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8037.0759 -8037.0759 -8116.7403 -8116.7403 308.30939 308.30939 24150.501 24150.501 1907.4565 1907.4565 51000 -8032.8004 -8032.8004 -8112.0516 -8112.0516 306.71043 306.71043 24194.112 24194.112 -437.93922 -437.93922 Loop time of 150.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.694 hours/ns, 6.662 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 | 149.56 | 149.56 | 149.56 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096519 | 0.096519 | 0.096519 | 0.0 | 0.06 Output | 0.00020084 | 0.00020084 | 0.00020084 | 0.0 | 0.00 Modify | 0.37594 | 0.37594 | 0.37594 | 0.0 | 0.25 Other | | 0.06125 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207188 ave 207188 max 207188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207188 Ave neighs/atom = 103.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.994942018834, Press = -0.539407049462558 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal Pv_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8027.5386 -8027.5386 -8110.8656 -8110.8656 322.48399 322.48399 24185.883 24185.883 771.74902 771.74902 52000 -8024.8796 -8024.8796 -8109.9046 -8109.9046 329.05536 329.05536 24206.912 24206.912 -711.41659 -711.41659 Loop time of 148.383 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.218 hours/ns, 6.739 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 | 147.86 | 147.86 | 147.86 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096611 | 0.096611 | 0.096611 | 0.0 | 0.07 Output | 0.00016579 | 0.00016579 | 0.00016579 | 0.0 | 0.00 Modify | 0.37125 | 0.37125 | 0.37125 | 0.0 | 0.25 Other | | 0.06009 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206252 ave 206252 max 206252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206252 Ave neighs/atom = 103.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.657511678266, Press = 0.756412136063923 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8024.8796 -8024.8796 -8109.9046 -8109.9046 329.05536 329.05536 24206.912 24206.912 -711.41659 -711.41659 53000 -8022.0804 -8022.0804 -8109.6244 -8109.6244 338.80439 338.80439 24225.084 24225.084 -1758.2761 -1758.2761 Loop time of 149.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.592 hours/ns, 6.679 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 | 149.2 | 149.2 | 149.2 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097578 | 0.097578 | 0.097578 | 0.0 | 0.07 Output | 0.000165 | 0.000165 | 0.000165 | 0.0 | 0.00 Modify | 0.3762 | 0.3762 | 0.3762 | 0.0 | 0.25 Other | | 0.06011 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205734 ave 205734 max 205734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205734 Ave neighs/atom = 102.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.63500120465, Press = 0.2484228696934 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8022.0804 -8022.0804 -8109.6244 -8109.6244 338.80439 338.80439 24225.084 24225.084 -1758.2761 -1758.2761 54000 -8024.259 -8024.259 -8109.5781 -8109.5781 330.19364 330.19364 24235.548 24235.548 -2676.0784 -2676.0784 Loop time of 150.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.850 hours/ns, 6.637 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 | 150.12 | 150.12 | 150.12 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097718 | 0.097718 | 0.097718 | 0.0 | 0.06 Output | 0.00016623 | 0.00016623 | 0.00016623 | 0.0 | 0.00 Modify | 0.37978 | 0.37978 | 0.37978 | 0.0 | 0.25 Other | | 0.06056 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205420 ave 205420 max 205420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205420 Ave neighs/atom = 102.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.638978075605, Press = -0.51718985718285 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8024.259 -8024.259 -8109.5781 -8109.5781 330.19364 330.19364 24235.548 24235.548 -2676.0784 -2676.0784 55000 -8025.393 -8025.393 -8110.7059 -8110.7059 330.16982 330.16982 24228.917 24228.917 -2352.0604 -2352.0604 Loop time of 148.333 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.204 hours/ns, 6.742 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.8 | 147.8 | 147.8 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096521 | 0.096521 | 0.096521 | 0.0 | 0.07 Output | 0.00016686 | 0.00016686 | 0.00016686 | 0.0 | 0.00 Modify | 0.37462 | 0.37462 | 0.37462 | 0.0 | 0.25 Other | | 0.06054 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205224 ave 205224 max 205224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205224 Ave neighs/atom = 102.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.691487938818, Press = -1.89480326553278 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8025.393 -8025.393 -8110.7059 -8110.7059 330.16982 330.16982 24228.917 24228.917 -2352.0604 -2352.0604 56000 -8022.2282 -8022.2282 -8110.4206 -8110.4206 341.3137 341.3137 24200.203 24200.203 81.180115 81.180115 Loop time of 148.895 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.360 hours/ns, 6.716 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 | 148.36 | 148.36 | 148.36 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096859 | 0.096859 | 0.096859 | 0.0 | 0.07 Output | 0.00016488 | 0.00016488 | 0.00016488 | 0.0 | 0.00 Modify | 0.37637 | 0.37637 | 0.37637 | 0.0 | 0.25 Other | | 0.0604 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205264 ave 205264 max 205264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205264 Ave neighs/atom = 102.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.714962315959, Press = -1.29700201490168 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8022.2282 -8022.2282 -8110.4206 -8110.4206 341.3137 341.3137 24200.203 24200.203 81.180115 81.180115 57000 -8024.8685 -8024.8685 -8112.6623 -8112.6623 339.77113 339.77113 24178.071 24178.071 1420.2054 1420.2054 Loop time of 149.169 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.436 hours/ns, 6.704 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 | 148.64 | 148.64 | 148.64 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097173 | 0.097173 | 0.097173 | 0.0 | 0.07 Output | 0.0001642 | 0.0001642 | 0.0001642 | 0.0 | 0.00 Modify | 0.37335 | 0.37335 | 0.37335 | 0.0 | 0.25 Other | | 0.06017 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205798 ave 205798 max 205798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205798 Ave neighs/atom = 102.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.736452128761, Press = -0.653938693915061 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8024.8685 -8024.8685 -8112.6623 -8112.6623 339.77113 339.77113 24178.071 24178.071 1420.2054 1420.2054 58000 -8024.7028 -8024.7028 -8111.4424 -8111.4424 335.69104 335.69104 24170.703 24170.703 2316.0285 2316.0285 Loop time of 149.642 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.567 hours/ns, 6.683 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 | 149.11 | 149.11 | 149.11 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096649 | 0.096649 | 0.096649 | 0.0 | 0.06 Output | 0.00020711 | 0.00020711 | 0.00020711 | 0.0 | 0.00 Modify | 0.37065 | 0.37065 | 0.37065 | 0.0 | 0.25 Other | | 0.06048 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206688 ave 206688 max 206688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206688 Ave neighs/atom = 103.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.724710551444, Press = 0.00267741392954631 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8024.7028 -8024.7028 -8111.4424 -8111.4424 335.69104 335.69104 24170.703 24170.703 2316.0285 2316.0285 59000 -8026.693 -8026.693 -8111.6548 -8111.6548 328.81102 328.81102 24170.09 24170.09 1880.5757 1880.5757 Loop time of 149.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.543 hours/ns, 6.687 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 | 149.02 | 149.02 | 149.02 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098029 | 0.098029 | 0.098029 | 0.0 | 0.07 Output | 0.00020219 | 0.00020219 | 0.00020219 | 0.0 | 0.00 Modify | 0.37443 | 0.37443 | 0.37443 | 0.0 | 0.25 Other | | 0.06025 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206632 ave 206632 max 206632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206632 Ave neighs/atom = 103.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.706740488416, Press = 1.06799739766936 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8026.693 -8026.693 -8111.6548 -8111.6548 328.81102 328.81102 24170.09 24170.09 1880.5757 1880.5757 60000 -8025.1071 -8025.1071 -8112.2818 -8112.2818 337.37497 337.37497 24190.717 24190.717 415.1642 415.1642 Loop time of 149.899 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.639 hours/ns, 6.671 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 | 149.36 | 149.36 | 149.36 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09751 | 0.09751 | 0.09751 | 0.0 | 0.07 Output | 0.00020328 | 0.00020328 | 0.00020328 | 0.0 | 0.00 Modify | 0.37943 | 0.37943 | 0.37943 | 0.0 | 0.25 Other | | 0.06082 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206492 ave 206492 max 206492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206492 Ave neighs/atom = 103.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.737080082477, Press = 1.57319932686282 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8025.1071 -8025.1071 -8112.2818 -8112.2818 337.37497 337.37497 24190.717 24190.717 415.1642 415.1642 61000 -8025.1472 -8025.1472 -8110.9144 -8110.9144 331.92817 331.92817 24222.022 24222.022 -1934.756 -1934.756 Loop time of 151.634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.121 hours/ns, 6.595 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 | 151.09 | 151.09 | 151.09 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098619 | 0.098619 | 0.098619 | 0.0 | 0.07 Output | 0.00016324 | 0.00016324 | 0.00016324 | 0.0 | 0.00 Modify | 0.38112 | 0.38112 | 0.38112 | 0.0 | 0.25 Other | | 0.06061 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206332 ave 206332 max 206332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206332 Ave neighs/atom = 103.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.760170426368, Press = 1.36734555301364 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8025.1472 -8025.1472 -8110.9144 -8110.9144 331.92817 331.92817 24222.022 24222.022 -1934.756 -1934.756 62000 -8029.3554 -8029.3554 -8111.9246 -8111.9246 319.55157 319.55157 24221.249 24221.249 -2159.9185 -2159.9185 Loop time of 150.324 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.757 hours/ns, 6.652 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 | 149.78 | 149.78 | 149.78 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098607 | 0.098607 | 0.098607 | 0.0 | 0.07 Output | 0.00016557 | 0.00016557 | 0.00016557 | 0.0 | 0.00 Modify | 0.38077 | 0.38077 | 0.38077 | 0.0 | 0.25 Other | | 0.06045 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205598 ave 205598 max 205598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205598 Ave neighs/atom = 102.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.749266041156, Press = 0.38592716815333 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8029.3554 -8029.3554 -8111.9246 -8111.9246 319.55157 319.55157 24221.249 24221.249 -2159.9185 -2159.9185 63000 -8024.0875 -8024.0875 -8110.7097 -8110.7097 335.23676 335.23676 24216.721 24216.721 -1411.9208 -1411.9208 Loop time of 149.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.456 hours/ns, 6.701 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 | 148.71 | 148.71 | 148.71 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097817 | 0.097817 | 0.097817 | 0.0 | 0.07 Output | 0.00016452 | 0.00016452 | 0.00016452 | 0.0 | 0.00 Modify | 0.37725 | 0.37725 | 0.37725 | 0.0 | 0.25 Other | | 0.06013 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205502 ave 205502 max 205502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205502 Ave neighs/atom = 102.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.710375494925, Press = -0.254695902226346 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8024.0875 -8024.0875 -8110.7097 -8110.7097 335.23676 335.23676 24216.721 24216.721 -1411.9208 -1411.9208 64000 -8027.1113 -8027.1113 -8111.2869 -8111.2869 325.76841 325.76841 24195.325 24195.325 55.80825 55.80825 Loop time of 148.208 on 1 procs for 1000 steps with 2000 atoms Performance: 0.583 ns/day, 41.169 hours/ns, 6.747 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 | 147.68 | 147.68 | 147.68 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096504 | 0.096504 | 0.096504 | 0.0 | 0.07 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.37325 | 0.37325 | 0.37325 | 0.0 | 0.25 Other | | 0.06033 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205508 ave 205508 max 205508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205508 Ave neighs/atom = 102.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.6462914149, Press = -0.394364124668029 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8027.1113 -8027.1113 -8111.2869 -8111.2869 325.76841 325.76841 24195.325 24195.325 55.80825 55.80825 65000 -8025.092 -8025.092 -8112.7342 -8112.7342 339.18438 339.18438 24183 24183 795.14244 795.14244 Loop time of 151.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.005 hours/ns, 6.613 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 | 150.68 | 150.68 | 150.68 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097885 | 0.097885 | 0.097885 | 0.0 | 0.06 Output | 0.00016695 | 0.00016695 | 0.00016695 | 0.0 | 0.00 Modify | 0.37909 | 0.37909 | 0.37909 | 0.0 | 0.25 Other | | 0.06097 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205996 ave 205996 max 205996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205996 Ave neighs/atom = 102.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.633723485825, Press = -0.346352345819932 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8025.092 -8025.092 -8112.7342 -8112.7342 339.18438 339.18438 24183 24183 795.14244 795.14244 66000 -8024.2146 -8024.2146 -8112.2586 -8112.2586 340.73958 340.73958 24170.332 24170.332 1872.2249 1872.2249 Loop time of 151.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.955 hours/ns, 6.621 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 | 150.5 | 150.5 | 150.5 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0974 | 0.0974 | 0.0974 | 0.0 | 0.06 Output | 0.00016604 | 0.00016604 | 0.00016604 | 0.0 | 0.00 Modify | 0.37908 | 0.37908 | 0.37908 | 0.0 | 0.25 Other | | 0.06054 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206482 ave 206482 max 206482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206482 Ave neighs/atom = 103.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.608937473094, Press = 0.179552464657746 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8024.2146 -8024.2146 -8112.2586 -8112.2586 340.73958 340.73958 24170.332 24170.332 1872.2249 1872.2249 67000 -8026.1894 -8026.1894 -8110.5786 -8110.5786 326.59486 326.59486 24152.686 24152.686 3310.0858 3310.0858 Loop time of 152.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.360 hours/ns, 6.558 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 | 151.95 | 151.95 | 151.95 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0994 | 0.0994 | 0.0994 | 0.0 | 0.07 Output | 0.00016378 | 0.00016378 | 0.00016378 | 0.0 | 0.00 Modify | 0.38433 | 0.38433 | 0.38433 | 0.0 | 0.25 Other | | 0.06078 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206630 ave 206630 max 206630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206630 Ave neighs/atom = 103.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.625868855708, Press = 1.1163571172762 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8026.1894 -8026.1894 -8110.5786 -8110.5786 326.59486 326.59486 24152.686 24152.686 3310.0858 3310.0858 68000 -8020.7282 -8020.7282 -8109.2079 -8109.2079 342.42551 342.42551 24188.671 24188.671 989.33324 989.33324 Loop time of 151.194 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 41.998 hours/ns, 6.614 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 | 150.66 | 150.66 | 150.66 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09774 | 0.09774 | 0.09774 | 0.0 | 0.06 Output | 0.0001993 | 0.0001993 | 0.0001993 | 0.0 | 0.00 Modify | 0.37939 | 0.37939 | 0.37939 | 0.0 | 0.25 Other | | 0.06034 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206776 ave 206776 max 206776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206776 Ave neighs/atom = 103.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.66107313866, Press = 1.70327649255272 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8020.7282 -8020.7282 -8109.2079 -8109.2079 342.42551 342.42551 24188.671 24188.671 989.33324 989.33324 69000 -8025.0764 -8025.0764 -8112.3127 -8112.3127 337.6136 337.6136 24213.984 24213.984 -1511.5953 -1511.5953 Loop time of 150.953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.931 hours/ns, 6.625 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 | 150.41 | 150.41 | 150.41 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098279 | 0.098279 | 0.098279 | 0.0 | 0.07 Output | 0.00016385 | 0.00016385 | 0.00016385 | 0.0 | 0.00 Modify | 0.38278 | 0.38278 | 0.38278 | 0.0 | 0.25 Other | | 0.06117 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205896 ave 205896 max 205896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205896 Ave neighs/atom = 102.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.703929479994, Press = 0.857401194215617 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8025.0764 -8025.0764 -8112.3127 -8112.3127 337.6136 337.6136 24213.984 24213.984 -1511.5953 -1511.5953 70000 -8021.7565 -8021.7565 -8106.6543 -8106.6543 328.56355 328.56355 24221.91 24221.91 -1111.8133 -1111.8133 Loop time of 151.303 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.029 hours/ns, 6.609 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 | 150.76 | 150.76 | 150.76 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098181 | 0.098181 | 0.098181 | 0.0 | 0.06 Output | 0.00016458 | 0.00016458 | 0.00016458 | 0.0 | 0.00 Modify | 0.38104 | 0.38104 | 0.38104 | 0.0 | 0.25 Other | | 0.06054 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205728 ave 205728 max 205728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205728 Ave neighs/atom = 102.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.702464785677, Press = 0.620257946118021 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8021.7565 -8021.7565 -8106.6543 -8106.6543 328.56355 328.56355 24221.91 24221.91 -1111.8133 -1111.8133 71000 -8024.8287 -8024.8287 -8111.7231 -8111.7231 336.29062 336.29062 24221.695 24221.695 -2222.3844 -2222.3844 Loop time of 149.787 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.608 hours/ns, 6.676 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 | 149.25 | 149.25 | 149.25 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097479 | 0.097479 | 0.097479 | 0.0 | 0.07 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.37945 | 0.37945 | 0.37945 | 0.0 | 0.25 Other | | 0.06097 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205228 ave 205228 max 205228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205228 Ave neighs/atom = 102.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.739918393933, Press = -0.25031062565104 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8024.8287 -8024.8287 -8111.7231 -8111.7231 336.29062 336.29062 24221.695 24221.695 -2222.3844 -2222.3844 72000 -8021.7093 -8021.7093 -8108.0362 -8108.0362 334.09415 334.09415 24218.654 24218.654 -1214.0387 -1214.0387 Loop time of 150.235 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.732 hours/ns, 6.656 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 | 149.7 | 149.7 | 149.7 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096954 | 0.096954 | 0.096954 | 0.0 | 0.06 Output | 0.00020181 | 0.00020181 | 0.00020181 | 0.0 | 0.00 Modify | 0.37859 | 0.37859 | 0.37859 | 0.0 | 0.25 Other | | 0.06155 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205418 ave 205418 max 205418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205418 Ave neighs/atom = 102.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.740136835989, Press = -0.571043102578948 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8021.7093 -8021.7093 -8108.0362 -8108.0362 334.09415 334.09415 24218.654 24218.654 -1214.0387 -1214.0387 73000 -8025.5935 -8025.5935 -8113.7504 -8113.7504 341.17631 341.17631 24187.093 24187.093 191.89111 191.89111 Loop time of 149.569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.547 hours/ns, 6.686 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 | 149.03 | 149.03 | 149.03 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097309 | 0.097309 | 0.097309 | 0.0 | 0.07 Output | 0.00020798 | 0.00020798 | 0.00020798 | 0.0 | 0.00 Modify | 0.3779 | 0.3779 | 0.3779 | 0.0 | 0.25 Other | | 0.06116 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205314 ave 205314 max 205314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205314 Ave neighs/atom = 102.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.710728031607, Press = -1.03066306046899 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8025.5935 -8025.5935 -8113.7504 -8113.7504 341.17631 341.17631 24187.093 24187.093 191.89111 191.89111 74000 -8020.0488 -8020.0488 -8106.6275 -8106.6275 335.06866 335.06866 24159.629 24159.629 3654.4952 3654.4952 Loop time of 149.773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.603 hours/ns, 6.677 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 | 149.24 | 149.24 | 149.24 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097136 | 0.097136 | 0.097136 | 0.0 | 0.06 Output | 0.0002014 | 0.0002014 | 0.0002014 | 0.0 | 0.00 Modify | 0.37474 | 0.37474 | 0.37474 | 0.0 | 0.25 Other | | 0.06066 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206348 ave 206348 max 206348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206348 Ave neighs/atom = 103.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.724948033842, Press = -0.212221358257693 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8020.0488 -8020.0488 -8106.6275 -8106.6275 335.06866 335.06866 24159.629 24159.629 3654.4952 3654.4952 75000 -8025.3393 -8025.3393 -8110.2953 -8110.2953 328.78849 328.78849 24152.59 24152.59 3429.7231 3429.7231 Loop time of 149.783 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.606 hours/ns, 6.676 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 | 149.25 | 149.25 | 149.25 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097245 | 0.097245 | 0.097245 | 0.0 | 0.06 Output | 0.00019946 | 0.00019946 | 0.00019946 | 0.0 | 0.00 Modify | 0.37778 | 0.37778 | 0.37778 | 0.0 | 0.25 Other | | 0.06029 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206228 ave 206228 max 206228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206228 Ave neighs/atom = 103.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.749768214563, Press = 0.750999298107526 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8025.3393 -8025.3393 -8110.2953 -8110.2953 328.78849 328.78849 24152.59 24152.59 3429.7231 3429.7231 76000 -8020.8326 -8020.8326 -8108.8111 -8108.8111 340.48587 340.48587 24193.323 24193.323 688.27805 688.27805 Loop time of 151.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.952 hours/ns, 6.621 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 | 150.49 | 150.49 | 150.49 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097455 | 0.097455 | 0.097455 | 0.0 | 0.06 Output | 0.00050929 | 0.00050929 | 0.00050929 | 0.0 | 0.00 Modify | 0.38025 | 0.38025 | 0.38025 | 0.0 | 0.25 Other | | 0.06082 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206934 ave 206934 max 206934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206934 Ave neighs/atom = 103.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.779294252697, Press = 1.16716958785195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8020.8326 -8020.8326 -8108.8111 -8108.8111 340.48587 340.48587 24193.323 24193.323 688.27805 688.27805 77000 -8026.2578 -8026.2578 -8110.8169 -8110.8169 327.25221 327.25221 24205.532 24205.532 -601.101 -601.101 Loop time of 148.004 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.112 hours/ns, 6.757 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 | 147.48 | 147.48 | 147.48 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095643 | 0.095643 | 0.095643 | 0.0 | 0.06 Output | 0.00016329 | 0.00016329 | 0.00016329 | 0.0 | 0.00 Modify | 0.36841 | 0.36841 | 0.36841 | 0.0 | 0.25 Other | | 0.06026 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205806 ave 205806 max 205806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205806 Ave neighs/atom = 102.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.777211583065, Press = 0.638036782034471 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8026.2578 -8026.2578 -8110.8169 -8110.8169 327.25221 327.25221 24205.532 24205.532 -601.101 -601.101 78000 -8026.749 -8026.749 -8112.0589 -8112.0589 330.15802 330.15802 24204.498 24204.498 -904.02488 -904.02488 Loop time of 151.672 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.131 hours/ns, 6.593 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 | 151.13 | 151.13 | 151.13 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098284 | 0.098284 | 0.098284 | 0.0 | 0.06 Output | 0.00016434 | 0.00016434 | 0.00016434 | 0.0 | 0.00 Modify | 0.38358 | 0.38358 | 0.38358 | 0.0 | 0.25 Other | | 0.06157 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205818 ave 205818 max 205818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205818 Ave neighs/atom = 102.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.785704874659, Press = 0.0211472538612556 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8026.749 -8026.749 -8112.0589 -8112.0589 330.15802 330.15802 24204.498 24204.498 -904.02488 -904.02488 79000 -8024.2534 -8024.2534 -8110.8502 -8110.8502 335.13829 335.13829 24204.145 24204.145 -632.539 -632.539 Loop time of 151.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.140 hours/ns, 6.592 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 | 151.16 | 151.16 | 151.16 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098462 | 0.098462 | 0.098462 | 0.0 | 0.06 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.38295 | 0.38295 | 0.38295 | 0.0 | 0.25 Other | | 0.06137 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205914 ave 205914 max 205914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205914 Ave neighs/atom = 102.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.769710052378, Press = -0.247799913701342 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8024.2534 -8024.2534 -8110.8502 -8110.8502 335.13829 335.13829 24204.145 24204.145 -632.539 -632.539 80000 -8024.0842 -8024.0842 -8111.0239 -8111.0239 336.46547 336.46547 24195.373 24195.373 102.88934 102.88934 Loop time of 150.582 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.828 hours/ns, 6.641 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 | 150.04 | 150.04 | 150.04 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097722 | 0.097722 | 0.097722 | 0.0 | 0.06 Output | 0.00016392 | 0.00016392 | 0.00016392 | 0.0 | 0.00 Modify | 0.38026 | 0.38026 | 0.38026 | 0.0 | 0.25 Other | | 0.0611 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205728 ave 205728 max 205728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205728 Ave neighs/atom = 102.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.805924455115, Press = -0.717303253872918 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8024.0842 -8024.0842 -8111.0239 -8111.0239 336.46547 336.46547 24195.373 24195.373 102.88934 102.88934 81000 -8024.7075 -8024.7075 -8112.3296 -8112.3296 339.10658 339.10658 24166.781 24166.781 2237.8825 2237.8825 Loop time of 149.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.463 hours/ns, 6.699 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 | 148.73 | 148.73 | 148.73 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09667 | 0.09667 | 0.09667 | 0.0 | 0.06 Output | 0.00020491 | 0.00020491 | 0.00020491 | 0.0 | 0.00 Modify | 0.37507 | 0.37507 | 0.37507 | 0.0 | 0.25 Other | | 0.06087 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206044 ave 206044 max 206044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206044 Ave neighs/atom = 103.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.795246547222, Press = -0.834667488667244 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8024.7075 -8024.7075 -8112.3296 -8112.3296 339.10658 339.10658 24166.781 24166.781 2237.8825 2237.8825 82000 -8022.831 -8022.831 -8111.6687 -8111.6687 343.8114 343.8114 24155.007 24155.007 2948.6335 2948.6335 Loop time of 150.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.672 hours/ns, 6.666 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 | 149.48 | 149.48 | 149.48 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097441 | 0.097441 | 0.097441 | 0.0 | 0.06 Output | 0.00016431 | 0.00016431 | 0.00016431 | 0.0 | 0.00 Modify | 0.37676 | 0.37676 | 0.37676 | 0.0 | 0.25 Other | | 0.06076 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206754 ave 206754 max 206754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206754 Ave neighs/atom = 103.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.774075492095, Press = -0.0195341010912979 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8022.831 -8022.831 -8111.6687 -8111.6687 343.8114 343.8114 24155.007 24155.007 2948.6335 2948.6335 83000 -8023.8454 -8023.8454 -8111.0984 -8111.0984 337.67829 337.67829 24167.171 24167.171 2368.9846 2368.9846 Loop time of 150.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.862 hours/ns, 6.636 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 | 150.17 | 150.17 | 150.17 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097366 | 0.097366 | 0.097366 | 0.0 | 0.06 Output | 0.00027479 | 0.00027479 | 0.00027479 | 0.0 | 0.00 Modify | 0.37958 | 0.37958 | 0.37958 | 0.0 | 0.25 Other | | 0.06119 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206790 ave 206790 max 206790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206790 Ave neighs/atom = 103.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.742230092073, Press = 0.532981775825797 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8023.8454 -8023.8454 -8111.0984 -8111.0984 337.67829 337.67829 24167.171 24167.171 2368.9846 2368.9846 84000 -8021.1812 -8021.1812 -8109.0223 -8109.0223 339.95384 339.95384 24188.813 24188.813 949.0274 949.0274 Loop time of 149.694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.582 hours/ns, 6.680 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 | 149.16 | 149.16 | 149.16 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097106 | 0.097106 | 0.097106 | 0.0 | 0.06 Output | 0.00016604 | 0.00016604 | 0.00016604 | 0.0 | 0.00 Modify | 0.37621 | 0.37621 | 0.37621 | 0.0 | 0.25 Other | | 0.06003 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206588 ave 206588 max 206588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206588 Ave neighs/atom = 103.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.770293687652, Press = 0.527851710282687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8021.1812 -8021.1812 -8109.0223 -8109.0223 339.95384 339.95384 24188.813 24188.813 949.0274 949.0274 85000 -8024.1167 -8024.1167 -8109.2171 -8109.2171 329.34745 329.34745 24205.575 24205.575 -318.24969 -318.24969 Loop time of 149.643 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.567 hours/ns, 6.683 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 | 149.11 | 149.11 | 149.11 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096855 | 0.096855 | 0.096855 | 0.0 | 0.06 Output | 0.00020618 | 0.00020618 | 0.00020618 | 0.0 | 0.00 Modify | 0.37599 | 0.37599 | 0.37599 | 0.0 | 0.25 Other | | 0.06089 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205804 ave 205804 max 205804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205804 Ave neighs/atom = 102.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.770755249002, Press = 0.547346617476199 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8024.1167 -8024.1167 -8109.2171 -8109.2171 329.34745 329.34745 24205.575 24205.575 -318.24969 -318.24969 86000 -8024.4905 -8024.4905 -8110.8135 -8110.8135 334.07908 334.07908 24219.771 24219.771 -1994.3836 -1994.3836 Loop time of 149.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.521 hours/ns, 6.690 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 | 148.94 | 148.94 | 148.94 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097078 | 0.097078 | 0.097078 | 0.0 | 0.06 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.37513 | 0.37513 | 0.37513 | 0.0 | 0.25 Other | | 0.06084 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205600 ave 205600 max 205600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205600 Ave neighs/atom = 102.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.786394619041, Press = 0.0705938729101262 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8024.4905 -8024.4905 -8110.8135 -8110.8135 334.07908 334.07908 24219.771 24219.771 -1994.3836 -1994.3836 87000 -8027.8291 -8027.8291 -8113.6676 -8113.6676 332.20413 332.20413 24222.816 24222.816 -2688.3388 -2688.3388 Loop time of 148.993 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.387 hours/ns, 6.712 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 | 148.46 | 148.46 | 148.46 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097064 | 0.097064 | 0.097064 | 0.0 | 0.07 Output | 0.00016573 | 0.00016573 | 0.00016573 | 0.0 | 0.00 Modify | 0.37612 | 0.37612 | 0.37612 | 0.0 | 0.25 Other | | 0.06052 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205524 ave 205524 max 205524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205524 Ave neighs/atom = 102.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.748401379055, Press = -0.570557503617865 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8027.8291 -8027.8291 -8113.6676 -8113.6676 332.20413 332.20413 24222.816 24222.816 -2688.3388 -2688.3388 88000 -8021.9293 -8021.9293 -8110.9699 -8110.9699 344.5966 344.5966 24207.854 24207.854 -912.68655 -912.68655 Loop time of 152.411 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.336 hours/ns, 6.561 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 | 151.86 | 151.86 | 151.86 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098212 | 0.098212 | 0.098212 | 0.0 | 0.06 Output | 0.00016566 | 0.00016566 | 0.00016566 | 0.0 | 0.00 Modify | 0.38815 | 0.38815 | 0.38815 | 0.0 | 0.25 Other | | 0.0611 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205558 ave 205558 max 205558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205558 Ave neighs/atom = 102.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.755486212153, Press = -1.02179407657836 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8021.9293 -8021.9293 -8110.9699 -8110.9699 344.5966 344.5966 24207.854 24207.854 -912.68655 -912.68655 89000 -8021.8032 -8021.8032 -8111.2339 -8111.2339 346.10573 346.10573 24163.445 24163.445 2853.4889 2853.4889 Loop time of 148.332 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.203 hours/ns, 6.742 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.8 | 147.8 | 147.8 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097492 | 0.097492 | 0.097492 | 0.0 | 0.07 Output | 0.00016276 | 0.00016276 | 0.00016276 | 0.0 | 0.00 Modify | 0.37411 | 0.37411 | 0.37411 | 0.0 | 0.25 Other | | 0.06157 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205602 ave 205602 max 205602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205602 Ave neighs/atom = 102.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.768601256683, Press = -0.881401107018896 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8021.8032 -8021.8032 -8111.2339 -8111.2339 346.10573 346.10573 24163.445 24163.445 2853.4889 2853.4889 90000 -8028.3514 -8028.3514 -8113.2171 -8113.2171 328.43908 328.43908 24142.245 24142.245 3641.7633 3641.7633 Loop time of 147.893 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.081 hours/ns, 6.762 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 | 147.36 | 147.36 | 147.36 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096294 | 0.096294 | 0.096294 | 0.0 | 0.07 Output | 0.00016397 | 0.00016397 | 0.00016397 | 0.0 | 0.00 Modify | 0.3728 | 0.3728 | 0.3728 | 0.0 | 0.25 Other | | 0.06055 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206668 ave 206668 max 206668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206668 Ave neighs/atom = 103.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.750870586898, Press = 0.151325804895864 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8028.3514 -8028.3514 -8113.2171 -8113.2171 328.43908 328.43908 24142.245 24142.245 3641.7633 3641.7633 91000 -8024.1301 -8024.1301 -8111.6534 -8111.6534 338.72411 338.72411 24183.167 24183.167 865.14509 865.14509 Loop time of 150.753 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.876 hours/ns, 6.633 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 | 150.21 | 150.21 | 150.21 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097993 | 0.097993 | 0.097993 | 0.0 | 0.07 Output | 0.00022501 | 0.00022501 | 0.00022501 | 0.0 | 0.00 Modify | 0.38211 | 0.38211 | 0.38211 | 0.0 | 0.25 Other | | 0.06098 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207132 ave 207132 max 207132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207132 Ave neighs/atom = 103.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.717725989171, Press = 0.33459110238173 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8024.1301 -8024.1301 -8111.6534 -8111.6534 338.72411 338.72411 24183.167 24183.167 865.14509 865.14509 92000 -8030.4612 -8030.4612 -8114.0181 -8114.0181 323.37392 323.37392 24180.645 24180.645 422.90059 422.90059 Loop time of 151.458 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.072 hours/ns, 6.603 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 | 150.92 | 150.92 | 150.92 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097693 | 0.097693 | 0.097693 | 0.0 | 0.06 Output | 0.00016367 | 0.00016367 | 0.00016367 | 0.0 | 0.00 Modify | 0.37885 | 0.37885 | 0.37885 | 0.0 | 0.25 Other | | 0.06052 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206382 ave 206382 max 206382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206382 Ave neighs/atom = 103.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.685218763869, Press = 0.44384598023668 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8030.4612 -8030.4612 -8114.0181 -8114.0181 323.37392 323.37392 24180.645 24180.645 422.90059 422.90059 93000 -8023.1804 -8023.1804 -8111.6722 -8111.6722 342.47241 342.47241 24207.046 24207.046 -901.98573 -901.98573 Loop time of 151.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.039 hours/ns, 6.608 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 | 150.8 | 150.8 | 150.8 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098962 | 0.098962 | 0.098962 | 0.0 | 0.07 Output | 0.00020049 | 0.00020049 | 0.00020049 | 0.0 | 0.00 Modify | 0.3802 | 0.3802 | 0.3802 | 0.0 | 0.25 Other | | 0.06096 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206546 ave 206546 max 206546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206546 Ave neighs/atom = 103.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658623240758, Press = 0.559572943139543 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8023.1804 -8023.1804 -8111.6722 -8111.6722 342.47241 342.47241 24207.046 24207.046 -901.98573 -901.98573 94000 -8024.7367 -8024.7367 -8110.2011 -8110.2011 330.75612 330.75612 24248.763 24248.763 -4129.3499 -4129.3499 Loop time of 151.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.221 hours/ns, 6.579 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 | 151.45 | 151.45 | 151.45 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097755 | 0.097755 | 0.097755 | 0.0 | 0.06 Output | 0.00016287 | 0.00016287 | 0.00016287 | 0.0 | 0.00 Modify | 0.38178 | 0.38178 | 0.38178 | 0.0 | 0.25 Other | | 0.06174 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205738 ave 205738 max 205738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205738 Ave neighs/atom = 102.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.644875045245, Press = 0.520052509202997 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8024.7367 -8024.7367 -8110.2011 -8110.2011 330.75612 330.75612 24248.763 24248.763 -4129.3499 -4129.3499 95000 -8021.6683 -8021.6683 -8110.0545 -8110.0545 342.06364 342.06364 24256.093 24256.093 -4398.4884 -4398.4884 Loop time of 150.947 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.930 hours/ns, 6.625 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 | 150.41 | 150.41 | 150.41 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098329 | 0.098329 | 0.098329 | 0.0 | 0.07 Output | 0.00016292 | 0.00016292 | 0.00016292 | 0.0 | 0.00 Modify | 0.38251 | 0.38251 | 0.38251 | 0.0 | 0.25 Other | | 0.06084 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204980 ave 204980 max 204980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204980 Ave neighs/atom = 102.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.639652824509, Press = -0.384874886261976 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8021.6683 -8021.6683 -8110.0545 -8110.0545 342.06364 342.06364 24256.093 24256.093 -4398.4884 -4398.4884 96000 -8026.6365 -8026.6365 -8111.1812 -8111.1812 327.1969 327.1969 24206.677 24206.677 -1230.429 -1230.429 Loop time of 151.188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 41.997 hours/ns, 6.614 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 | 150.65 | 150.65 | 150.65 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097503 | 0.097503 | 0.097503 | 0.0 | 0.06 Output | 0.00019896 | 0.00019896 | 0.00019896 | 0.0 | 0.00 Modify | 0.38156 | 0.38156 | 0.38156 | 0.0 | 0.25 Other | | 0.06112 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204682 ave 204682 max 204682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204682 Ave neighs/atom = 102.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.63417373841, Press = -0.43339571604012 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8026.6365 -8026.6365 -8111.1812 -8111.1812 327.1969 327.1969 24206.677 24206.677 -1230.429 -1230.429 97000 -8020.9885 -8020.9885 -8110.1912 -8110.1912 345.22364 345.22364 24192.243 24192.243 788.00057 788.00057 Loop time of 153.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.729 hours/ns, 6.501 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 | 153.27 | 153.27 | 153.27 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099323 | 0.099323 | 0.099323 | 0.0 | 0.06 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.3902 | 0.3902 | 0.3902 | 0.0 | 0.25 Other | | 0.06135 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205708 ave 205708 max 205708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205708 Ave neighs/atom = 102.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.636227515103, Press = -0.335172481914174 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8020.9885 -8020.9885 -8110.1912 -8110.1912 345.22364 345.22364 24192.243 24192.243 788.00057 788.00057 98000 -8025.7372 -8025.7372 -8113.6487 -8113.6487 340.22641 340.22641 24164.36 24164.36 1905.0851 1905.0851 Loop time of 154.12 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.811 hours/ns, 6.488 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 | 153.57 | 153.57 | 153.57 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10047 | 0.10047 | 0.10047 | 0.0 | 0.07 Output | 0.00016198 | 0.00016198 | 0.00016198 | 0.0 | 0.00 Modify | 0.39309 | 0.39309 | 0.39309 | 0.0 | 0.26 Other | | 0.06143 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206182 ave 206182 max 206182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206182 Ave neighs/atom = 103.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.662713339955, Press = 0.0644434680935271 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8025.7372 -8025.7372 -8113.6487 -8113.6487 340.22641 340.22641 24164.36 24164.36 1905.0851 1905.0851 99000 -8019.4333 -8019.4333 -8109.5794 -8109.5794 348.87473 348.87473 24155.92 24155.92 3589.187 3589.187 Loop time of 151.993 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.220 hours/ns, 6.579 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 | 151.45 | 151.45 | 151.45 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098482 | 0.098482 | 0.098482 | 0.0 | 0.06 Output | 0.00016487 | 0.00016487 | 0.00016487 | 0.0 | 0.00 Modify | 0.38254 | 0.38254 | 0.38254 | 0.0 | 0.25 Other | | 0.06075 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206832 ave 206832 max 206832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206832 Ave neighs/atom = 103.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.670951494349, Press = 0.770164788147171 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8019.4333 -8019.4333 -8109.5794 -8109.5794 348.87473 348.87473 24155.92 24155.92 3589.187 3589.187 100000 -8026.2539 -8026.2539 -8112.589 -8112.589 334.1255 334.1255 24171.753 24171.753 1674.0295 1674.0295 Loop time of 150.624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.840 hours/ns, 6.639 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 | 150.09 | 150.09 | 150.09 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097527 | 0.097527 | 0.097527 | 0.0 | 0.06 Output | 0.00016543 | 0.00016543 | 0.00016543 | 0.0 | 0.00 Modify | 0.37742 | 0.37742 | 0.37742 | 0.0 | 0.25 Other | | 0.06133 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206666 ave 206666 max 206666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206666 Ave neighs/atom = 103.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.692600179963, Press = 1.35060196851468 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8026.2539 -8026.2539 -8112.589 -8112.589 334.1255 334.1255 24171.753 24171.753 1674.0295 1674.0295 101000 -8023.1673 -8023.1673 -8110.1619 -8110.1619 336.67815 336.67815 24205.535 24205.535 -628.87398 -628.87398 Loop time of 152.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.295 hours/ns, 6.568 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 | 151.72 | 151.72 | 151.72 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098318 | 0.098318 | 0.098318 | 0.0 | 0.06 Output | 0.00020426 | 0.00020426 | 0.00020426 | 0.0 | 0.00 Modify | 0.38296 | 0.38296 | 0.38296 | 0.0 | 0.25 Other | | 0.06097 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206452 ave 206452 max 206452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206452 Ave neighs/atom = 103.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.707953601334, Press = 0.725605559138673 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8023.1673 -8023.1673 -8110.1619 -8110.1619 336.67815 336.67815 24205.535 24205.535 -628.87398 -628.87398 102000 -8023.2506 -8023.2506 -8109.3873 -8109.3873 333.35775 333.35775 24208.161 24208.161 -604.30105 -604.30105 Loop time of 151.22 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.006 hours/ns, 6.613 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 | 150.68 | 150.68 | 150.68 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097666 | 0.097666 | 0.097666 | 0.0 | 0.06 Output | 0.00016576 | 0.00016576 | 0.00016576 | 0.0 | 0.00 Modify | 0.37919 | 0.37919 | 0.37919 | 0.0 | 0.25 Other | | 0.06081 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205764 ave 205764 max 205764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205764 Ave neighs/atom = 102.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.683768666437, Press = 0.291996255109418 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8023.2506 -8023.2506 -8109.3873 -8109.3873 333.35775 333.35775 24208.161 24208.161 -604.30105 -604.30105 103000 -8028.1271 -8028.1271 -8110.9959 -8110.9959 320.71052 320.71052 24202.933 24202.933 -636.41908 -636.41908 Loop time of 149.339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.483 hours/ns, 6.696 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 | 148.81 | 148.81 | 148.81 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097201 | 0.097201 | 0.097201 | 0.0 | 0.07 Output | 0.00016483 | 0.00016483 | 0.00016483 | 0.0 | 0.00 Modify | 0.37583 | 0.37583 | 0.37583 | 0.0 | 0.25 Other | | 0.06069 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205570 ave 205570 max 205570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205570 Ave neighs/atom = 102.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.665110886171, Press = 0.15688678461879 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8028.1271 -8028.1271 -8110.9959 -8110.9959 320.71052 320.71052 24202.933 24202.933 -636.41908 -636.41908 104000 -8024.6079 -8024.6079 -8109.6361 -8109.6361 329.06809 329.06809 24214.301 24214.301 -1196.3598 -1196.3598 Loop time of 151.616 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.116 hours/ns, 6.596 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 | 151.07 | 151.07 | 151.07 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098136 | 0.098136 | 0.098136 | 0.0 | 0.06 Output | 0.00022184 | 0.00022184 | 0.00022184 | 0.0 | 0.00 Modify | 0.3825 | 0.3825 | 0.3825 | 0.0 | 0.25 Other | | 0.0615 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205800 ave 205800 max 205800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205800 Ave neighs/atom = 102.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.618891821839, Press = -0.0911766223202614 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8024.6079 -8024.6079 -8109.6361 -8109.6361 329.06809 329.06809 24214.301 24214.301 -1196.3598 -1196.3598 105000 -8027.3137 -8027.3137 -8113.3872 -8113.3872 333.11338 333.11338 24208.152 24208.152 -1463.3331 -1463.3331 Loop time of 150.67 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.853 hours/ns, 6.637 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 | 150.13 | 150.13 | 150.13 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099123 | 0.099123 | 0.099123 | 0.0 | 0.07 Output | 0.00016346 | 0.00016346 | 0.00016346 | 0.0 | 0.00 Modify | 0.38263 | 0.38263 | 0.38263 | 0.0 | 0.25 Other | | 0.06128 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205386 ave 205386 max 205386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205386 Ave neighs/atom = 102.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.61156192319, Press = -0.625899920683232 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8027.3137 -8027.3137 -8113.3872 -8113.3872 333.11338 333.11338 24208.152 24208.152 -1463.3331 -1463.3331 106000 -8023.3661 -8023.3661 -8110.8536 -8110.8536 338.5857 338.5857 24191.378 24191.378 564.09876 564.09876 Loop time of 150.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.730 hours/ns, 6.657 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 | 149.69 | 149.69 | 149.69 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0976 | 0.0976 | 0.0976 | 0.0 | 0.06 Output | 0.00016252 | 0.00016252 | 0.00016252 | 0.0 | 0.00 Modify | 0.37839 | 0.37839 | 0.37839 | 0.0 | 0.25 Other | | 0.06042 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205812 ave 205812 max 205812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205812 Ave neighs/atom = 102.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.597059231783, Press = -0.837986061301213 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8023.3661 -8023.3661 -8110.8536 -8110.8536 338.5857 338.5857 24191.378 24191.378 564.09876 564.09876 107000 -8024.9112 -8024.9112 -8112.0073 -8112.0073 337.07098 337.07098 24172.402 24172.402 1653.413 1653.413 Loop time of 150.389 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.775 hours/ns, 6.649 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 | 149.85 | 149.85 | 149.85 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097149 | 0.097149 | 0.097149 | 0.0 | 0.06 Output | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.00 Modify | 0.37766 | 0.37766 | 0.37766 | 0.0 | 0.25 Other | | 0.0606 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205968 ave 205968 max 205968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205968 Ave neighs/atom = 102.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.587315718743, Press = -0.109330270963179 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8024.9112 -8024.9112 -8112.0073 -8112.0073 337.07098 337.07098 24172.402 24172.402 1653.413 1653.413 108000 -8023.7026 -8023.7026 -8110.2703 -8110.2703 335.02604 335.02604 24176.078 24176.078 1755.2416 1755.2416 Loop time of 151.956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.210 hours/ns, 6.581 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 | 151.41 | 151.41 | 151.41 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098561 | 0.098561 | 0.098561 | 0.0 | 0.06 Output | 0.0001997 | 0.0001997 | 0.0001997 | 0.0 | 0.00 Modify | 0.38639 | 0.38639 | 0.38639 | 0.0 | 0.25 Other | | 0.0617 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206662 ave 206662 max 206662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206662 Ave neighs/atom = 103.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.592592072404, Press = 0.184569326098311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8023.7026 -8023.7026 -8110.2703 -8110.2703 335.02604 335.02604 24176.078 24176.078 1755.2416 1755.2416 109000 -8025.7152 -8025.7152 -8111.7934 -8111.7934 333.13173 333.13173 24191.464 24191.464 100.11942 100.11942 Loop time of 150.764 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.879 hours/ns, 6.633 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 | 150.23 | 150.23 | 150.23 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096418 | 0.096418 | 0.096418 | 0.0 | 0.06 Output | 0.0001637 | 0.0001637 | 0.0001637 | 0.0 | 0.00 Modify | 0.38079 | 0.38079 | 0.38079 | 0.0 | 0.25 Other | | 0.06041 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206214 ave 206214 max 206214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206214 Ave neighs/atom = 103.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.575301978127, Press = 0.526310844988092 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8025.7152 -8025.7152 -8111.7934 -8111.7934 333.13173 333.13173 24191.464 24191.464 100.11942 100.11942 110000 -8019.9259 -8019.9259 -8109.0431 -8109.0431 344.8927 344.8927 24217.019 24217.019 -1176.5475 -1176.5475 Loop time of 153.549 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.653 hours/ns, 6.513 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 | 153 | 153 | 153 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098998 | 0.098998 | 0.098998 | 0.0 | 0.06 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.38978 | 0.38978 | 0.38978 | 0.0 | 0.25 Other | | 0.06089 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206070 ave 206070 max 206070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206070 Ave neighs/atom = 103.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.595293375381, Press = 0.503954651036424 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8019.9259 -8019.9259 -8109.0431 -8109.0431 344.8927 344.8927 24217.019 24217.019 -1176.5475 -1176.5475 111000 -8027.0925 -8027.0925 -8113.3525 -8113.3525 333.83499 333.83499 24228.391 24228.391 -3106.1109 -3106.1109 Loop time of 151.856 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.182 hours/ns, 6.585 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 | 151.32 | 151.32 | 151.32 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097096 | 0.097096 | 0.097096 | 0.0 | 0.06 Output | 0.00018173 | 0.00018173 | 0.00018173 | 0.0 | 0.00 Modify | 0.38261 | 0.38261 | 0.38261 | 0.0 | 0.25 Other | | 0.0603 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205312 ave 205312 max 205312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205312 Ave neighs/atom = 102.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.60514231014, Press = 0.261151878369365 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8027.0925 -8027.0925 -8113.3525 -8113.3525 333.83499 333.83499 24228.391 24228.391 -3106.1109 -3106.1109 112000 -8025.2846 -8025.2846 -8112.055 -8112.055 335.81033 335.81033 24246.29 24246.29 -4288.4261 -4288.4261 Loop time of 150.869 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.908 hours/ns, 6.628 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 | 150.33 | 150.33 | 150.33 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096939 | 0.096939 | 0.096939 | 0.0 | 0.06 Output | 0.00016277 | 0.00016277 | 0.00016277 | 0.0 | 0.00 Modify | 0.38104 | 0.38104 | 0.38104 | 0.0 | 0.25 Other | | 0.06059 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205364 ave 205364 max 205364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205364 Ave neighs/atom = 102.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.591017142643, Press = -0.438100480214591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8025.2846 -8025.2846 -8112.055 -8112.055 335.81033 335.81033 24246.29 24246.29 -4288.4261 -4288.4261 113000 -8027.2933 -8027.2933 -8114.532 -8114.532 337.6228 337.6228 24204.877 24204.877 -1488.9686 -1488.9686 Loop time of 149.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.646 hours/ns, 6.670 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 | 149.39 | 149.39 | 149.39 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097756 | 0.097756 | 0.097756 | 0.0 | 0.07 Output | 0.00016105 | 0.00016105 | 0.00016105 | 0.0 | 0.00 Modify | 0.38179 | 0.38179 | 0.38179 | 0.0 | 0.25 Other | | 0.06032 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204760 ave 204760 max 204760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204760 Ave neighs/atom = 102.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.581196211714, Press = -0.500334855628054 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8027.2933 -8027.2933 -8114.532 -8114.532 337.6228 337.6228 24204.877 24204.877 -1488.9686 -1488.9686 114000 -8024.5983 -8024.5983 -8111.2528 -8111.2528 335.36195 335.36195 24191.005 24191.005 453.99483 453.99483 Loop time of 148.618 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.283 hours/ns, 6.729 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 | 148.09 | 148.09 | 148.09 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095583 | 0.095583 | 0.095583 | 0.0 | 0.06 Output | 0.0001637 | 0.0001637 | 0.0001637 | 0.0 | 0.00 Modify | 0.37276 | 0.37276 | 0.37276 | 0.0 | 0.25 Other | | 0.06057 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206060 ave 206060 max 206060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206060 Ave neighs/atom = 103.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.549458191304, Press = -0.154475392111416 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8024.5983 -8024.5983 -8111.2528 -8111.2528 335.36195 335.36195 24191.005 24191.005 453.99483 453.99483 115000 -8026.4518 -8026.4518 -8113.4346 -8113.4346 336.63254 336.63254 24191.415 24191.415 62.736274 62.736274 Loop time of 151.338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.038 hours/ns, 6.608 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 | 150.8 | 150.8 | 150.8 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097639 | 0.097639 | 0.097639 | 0.0 | 0.06 Output | 0.00016249 | 0.00016249 | 0.00016249 | 0.0 | 0.00 Modify | 0.38321 | 0.38321 | 0.38321 | 0.0 | 0.25 Other | | 0.0604 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205978 ave 205978 max 205978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205978 Ave neighs/atom = 102.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.54490250946, Press = 0.0376571340563905 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8026.4518 -8026.4518 -8113.4346 -8113.4346 336.63254 336.63254 24191.415 24191.415 62.736274 62.736274 116000 -8022.545 -8022.545 -8111.2797 -8111.2797 343.41229 343.41229 24192.285 24192.285 490.63994 490.63994 Loop time of 151.378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.049 hours/ns, 6.606 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 | 150.84 | 150.84 | 150.84 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097437 | 0.097437 | 0.097437 | 0.0 | 0.06 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.3825 | 0.3825 | 0.3825 | 0.0 | 0.25 Other | | 0.06052 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206090 ave 206090 max 206090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206090 Ave neighs/atom = 103.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.567667966475, Press = 0.0651721903095856 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8022.545 -8022.545 -8111.2797 -8111.2797 343.41229 343.41229 24192.285 24192.285 490.63994 490.63994 117000 -8025.8366 -8025.8366 -8111.6515 -8111.6515 332.11244 332.11244 24176 24176 1534.4434 1534.4434 Loop time of 149.667 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.574 hours/ns, 6.682 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 | 149.13 | 149.13 | 149.13 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09666 | 0.09666 | 0.09666 | 0.0 | 0.06 Output | 0.00017512 | 0.00017512 | 0.00017512 | 0.0 | 0.00 Modify | 0.37822 | 0.37822 | 0.37822 | 0.0 | 0.25 Other | | 0.06076 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205868 ave 205868 max 205868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205868 Ave neighs/atom = 102.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.566428927106, Press = 0.0934930990682993 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8025.8366 -8025.8366 -8111.6515 -8111.6515 332.11244 332.11244 24176 24176 1534.4434 1534.4434 118000 -8024.5364 -8024.5364 -8109.4674 -8109.4674 328.69199 328.69199 24167.804 24167.804 2474.8202 2474.8202 Loop time of 150.493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.804 hours/ns, 6.645 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 | 149.96 | 149.96 | 149.96 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097062 | 0.097062 | 0.097062 | 0.0 | 0.06 Output | 0.00016275 | 0.00016275 | 0.00016275 | 0.0 | 0.00 Modify | 0.3795 | 0.3795 | 0.3795 | 0.0 | 0.25 Other | | 0.06057 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206408 ave 206408 max 206408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206408 Ave neighs/atom = 103.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.559119413993, Press = 0.579367957792186 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8024.5364 -8024.5364 -8109.4674 -8109.4674 328.69199 328.69199 24167.804 24167.804 2474.8202 2474.8202 119000 -8026.9734 -8026.9734 -8111.402 -8111.402 326.74723 326.74723 24188.699 24188.699 461.61468 461.61468 Loop time of 150.544 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.818 hours/ns, 6.643 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 | 150.01 | 150.01 | 150.01 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097087 | 0.097087 | 0.097087 | 0.0 | 0.06 Output | 0.00016066 | 0.00016066 | 0.00016066 | 0.0 | 0.00 Modify | 0.37882 | 0.37882 | 0.37882 | 0.0 | 0.25 Other | | 0.06058 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206430 ave 206430 max 206430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206430 Ave neighs/atom = 103.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.55752789261, Press = 1.02120429654039 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8026.9734 -8026.9734 -8111.402 -8111.402 326.74723 326.74723 24188.699 24188.699 461.61468 461.61468 120000 -8024.1907 -8024.1907 -8110.3392 -8110.3392 333.40368 333.40368 24223.819 24223.819 -2021.8016 -2021.8016 Loop time of 150.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.848 hours/ns, 6.638 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 | 150.11 | 150.11 | 150.11 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098253 | 0.098253 | 0.098253 | 0.0 | 0.07 Output | 0.00028077 | 0.00028077 | 0.00028077 | 0.0 | 0.00 Modify | 0.38459 | 0.38459 | 0.38459 | 0.0 | 0.26 Other | | 0.06063 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206166 ave 206166 max 206166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206166 Ave neighs/atom = 103.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.577479169206, Press = 0.471570608387425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8024.1907 -8024.1907 -8110.3392 -8110.3392 333.40368 333.40368 24223.819 24223.819 -2021.8016 -2021.8016 121000 -8022.2118 -8022.2118 -8109.1267 -8109.1267 336.3696 336.3696 24215.714 24215.714 -1016.5658 -1016.5658 Loop time of 149.971 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.659 hours/ns, 6.668 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 | 149.43 | 149.43 | 149.43 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09692 | 0.09692 | 0.09692 | 0.0 | 0.06 Output | 0.00016357 | 0.00016357 | 0.00016357 | 0.0 | 0.00 Modify | 0.37962 | 0.37962 | 0.37962 | 0.0 | 0.25 Other | | 0.06081 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205438 ave 205438 max 205438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205438 Ave neighs/atom = 102.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.584339192236, Press = -0.000821092629701412 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8022.2118 -8022.2118 -8109.1267 -8109.1267 336.3696 336.3696 24215.714 24215.714 -1016.5658 -1016.5658 122000 -8026.7347 -8026.7347 -8110.9862 -8110.9862 326.06229 326.06229 24194.319 24194.319 215.6979 215.6979 Loop time of 150.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.712 hours/ns, 6.659 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.63 | 149.63 | 149.63 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096615 | 0.096615 | 0.096615 | 0.0 | 0.06 Output | 0.00016053 | 0.00016053 | 0.00016053 | 0.0 | 0.00 Modify | 0.3801 | 0.3801 | 0.3801 | 0.0 | 0.25 Other | | 0.06015 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205248 ave 205248 max 205248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205248 Ave neighs/atom = 102.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.602413231433, Press = 0.121298765075874 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8026.7347 -8026.7347 -8110.9862 -8110.9862 326.06229 326.06229 24194.319 24194.319 215.6979 215.6979 123000 -8023.3439 -8023.3439 -8111.2317 -8111.2317 340.13467 340.13467 24202.75 24202.75 -373.04939 -373.04939 Loop time of 148.934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.371 hours/ns, 6.714 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 | 148.4 | 148.4 | 148.4 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096096 | 0.096096 | 0.096096 | 0.0 | 0.06 Output | 0.00016353 | 0.00016353 | 0.00016353 | 0.0 | 0.00 Modify | 0.37424 | 0.37424 | 0.37424 | 0.0 | 0.25 Other | | 0.05932 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206130 ave 206130 max 206130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206130 Ave neighs/atom = 103.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.603340079854, Press = 0.0368360751866968 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8023.3439 -8023.3439 -8111.2317 -8111.2317 340.13467 340.13467 24202.75 24202.75 -373.04939 -373.04939 124000 -8028.193 -8028.193 -8113.7681 -8113.7681 331.18426 331.18426 24187.728 24187.728 110.34169 110.34169 Loop time of 149.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.656 hours/ns, 6.668 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 | 149.43 | 149.43 | 149.43 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097274 | 0.097274 | 0.097274 | 0.0 | 0.06 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.3794 | 0.3794 | 0.3794 | 0.0 | 0.25 Other | | 0.05994 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205892 ave 205892 max 205892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205892 Ave neighs/atom = 102.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.593449458235, Press = -0.0647000395105463 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8028.193 -8028.193 -8113.7681 -8113.7681 331.18426 331.18426 24187.728 24187.728 110.34169 110.34169 125000 -8024.358 -8024.358 -8111.24 -8111.24 336.24216 336.24216 24179.203 24179.203 1281.6785 1281.6785 Loop time of 149.632 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.564 hours/ns, 6.683 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 | 149.1 | 149.1 | 149.1 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095947 | 0.095947 | 0.095947 | 0.0 | 0.06 Output | 0.00025828 | 0.00025828 | 0.00025828 | 0.0 | 0.00 Modify | 0.37482 | 0.37482 | 0.37482 | 0.0 | 0.25 Other | | 0.06001 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206232 ave 206232 max 206232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206232 Ave neighs/atom = 103.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.578198435215, Press = -0.188392433698316 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8024.358 -8024.358 -8111.24 -8111.24 336.24216 336.24216 24179.203 24179.203 1281.6785 1281.6785 126000 -8025.4683 -8025.4683 -8109.8591 -8109.8591 326.60129 326.60129 24163.622 24163.622 2758.4402 2758.4402 Loop time of 148.384 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.218 hours/ns, 6.739 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 | 147.85 | 147.85 | 147.85 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096428 | 0.096428 | 0.096428 | 0.0 | 0.06 Output | 0.00016144 | 0.00016144 | 0.00016144 | 0.0 | 0.00 Modify | 0.37323 | 0.37323 | 0.37323 | 0.0 | 0.25 Other | | 0.05974 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206262 ave 206262 max 206262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206262 Ave neighs/atom = 103.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.550837564027, Press = 0.210676657786917 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8025.4683 -8025.4683 -8109.8591 -8109.8591 326.60129 326.60129 24163.622 24163.622 2758.4402 2758.4402 127000 -8023.477 -8023.477 -8109.5767 -8109.5767 333.21462 333.21462 24160.993 24160.993 3095.6064 3095.6064 Loop time of 149.007 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.391 hours/ns, 6.711 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 | 148.48 | 148.48 | 148.48 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096044 | 0.096044 | 0.096044 | 0.0 | 0.06 Output | 0.00016315 | 0.00016315 | 0.00016315 | 0.0 | 0.00 Modify | 0.37529 | 0.37529 | 0.37529 | 0.0 | 0.25 Other | | 0.05998 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206574 ave 206574 max 206574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206574 Ave neighs/atom = 103.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.538718625968, Press = 0.566148118367952 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8023.477 -8023.477 -8109.5767 -8109.5767 333.21462 333.21462 24160.993 24160.993 3095.6064 3095.6064 128000 -8025.5945 -8025.5945 -8111.0185 -8111.0185 330.59969 330.59969 24175.658 24175.658 1698.183 1698.183 Loop time of 149.578 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.550 hours/ns, 6.685 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 | 149.05 | 149.05 | 149.05 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096759 | 0.096759 | 0.096759 | 0.0 | 0.06 Output | 0.00016523 | 0.00016523 | 0.00016523 | 0.0 | 0.00 Modify | 0.3747 | 0.3747 | 0.3747 | 0.0 | 0.25 Other | | 0.05983 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206620 ave 206620 max 206620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206620 Ave neighs/atom = 103.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.528425309582, Press = 0.875401435835879 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8025.5945 -8025.5945 -8111.0185 -8111.0185 330.59969 330.59969 24175.658 24175.658 1698.183 1698.183 129000 -8021.3178 -8021.3178 -8110.1845 -8110.1845 343.92307 343.92307 24210.872 24210.872 -1018.8293 -1018.8293 Loop time of 149.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.568 hours/ns, 6.682 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 | 149.11 | 149.11 | 149.11 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096856 | 0.096856 | 0.096856 | 0.0 | 0.06 Output | 0.00016183 | 0.00016183 | 0.00016183 | 0.0 | 0.00 Modify | 0.37527 | 0.37527 | 0.37527 | 0.0 | 0.25 Other | | 0.06003 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206294 ave 206294 max 206294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206294 Ave neighs/atom = 103.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.527461429729, Press = 0.327306219959295 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8021.3178 -8021.3178 -8110.1845 -8110.1845 343.92307 343.92307 24210.872 24210.872 -1018.8293 -1018.8293 130000 -8027.1341 -8027.1341 -8110.9664 -8110.9664 324.43991 324.43991 24206.375 24206.375 -855.44077 -855.44077 Loop time of 149.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.464 hours/ns, 6.699 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 | 148.73 | 148.73 | 148.73 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09628 | 0.09628 | 0.09628 | 0.0 | 0.06 Output | 0.00016263 | 0.00016263 | 0.00016263 | 0.0 | 0.00 Modify | 0.37812 | 0.37812 | 0.37812 | 0.0 | 0.25 Other | | 0.06071 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205396 ave 205396 max 205396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205396 Ave neighs/atom = 102.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.53184071697, Press = 0.17009183920434 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8027.1341 -8027.1341 -8110.9664 -8110.9664 324.43991 324.43991 24206.375 24206.375 -855.44077 -855.44077 131000 -8026.8939 -8026.8939 -8110.6474 -8110.6474 324.13492 324.13492 24203.701 24203.701 -518.07204 -518.07204 Loop time of 149.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.630 hours/ns, 6.673 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 | 149.34 | 149.34 | 149.34 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09672 | 0.09672 | 0.09672 | 0.0 | 0.06 Output | 0.00016335 | 0.00016335 | 0.00016335 | 0.0 | 0.00 Modify | 0.37564 | 0.37564 | 0.37564 | 0.0 | 0.25 Other | | 0.05952 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205700 ave 205700 max 205700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205700 Ave neighs/atom = 102.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.529318138015, Press = -0.0277257623646209 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8026.8939 -8026.8939 -8110.6474 -8110.6474 324.13492 324.13492 24203.701 24203.701 -518.07204 -518.07204 132000 -8024.0861 -8024.0861 -8112.3642 -8112.3642 341.64511 341.64511 24219.207 24219.207 -2057.0125 -2057.0125 Loop time of 150.217 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.727 hours/ns, 6.657 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 | 149.68 | 149.68 | 149.68 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096438 | 0.096438 | 0.096438 | 0.0 | 0.06 Output | 0.00024134 | 0.00024134 | 0.00024134 | 0.0 | 0.00 Modify | 0.38014 | 0.38014 | 0.38014 | 0.0 | 0.25 Other | | 0.0608 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205618 ave 205618 max 205618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205618 Ave neighs/atom = 102.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.510851976448, Press = -0.178520134533198 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8024.0861 -8024.0861 -8112.3642 -8112.3642 341.64511 341.64511 24219.207 24219.207 -2057.0125 -2057.0125 133000 -8023.8072 -8023.8072 -8110.7211 -8110.7211 336.36571 336.36571 24212.197 24212.197 -1103.8965 -1103.8965 Loop time of 150.761 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.878 hours/ns, 6.633 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 | 150.22 | 150.22 | 150.22 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096873 | 0.096873 | 0.096873 | 0.0 | 0.06 Output | 0.00016649 | 0.00016649 | 0.00016649 | 0.0 | 0.00 Modify | 0.38076 | 0.38076 | 0.38076 | 0.0 | 0.25 Other | | 0.06026 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205604 ave 205604 max 205604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205604 Ave neighs/atom = 102.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.527014404492, Press = -0.475635721552827 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8023.8072 -8023.8072 -8110.7211 -8110.7211 336.36571 336.36571 24212.197 24212.197 -1103.8965 -1103.8965 134000 -8026.2549 -8026.2549 -8112.1694 -8112.1694 332.49771 332.49771 24183.182 24183.182 814.10432 814.10432 Loop time of 149.081 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.411 hours/ns, 6.708 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 | 148.55 | 148.55 | 148.55 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095901 | 0.095901 | 0.095901 | 0.0 | 0.06 Output | 0.00016329 | 0.00016329 | 0.00016329 | 0.0 | 0.00 Modify | 0.37506 | 0.37506 | 0.37506 | 0.0 | 0.25 Other | | 0.06033 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205526 ave 205526 max 205526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205526 Ave neighs/atom = 102.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.532653809611, Press = -0.434313250707338 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8026.2549 -8026.2549 -8112.1694 -8112.1694 332.49771 332.49771 24183.182 24183.182 814.10432 814.10432 135000 -8026.817 -8026.817 -8111.1974 -8111.1974 326.5609 326.5609 24163.793 24163.793 2498.3819 2498.3819 Loop time of 148.363 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.212 hours/ns, 6.740 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 | 147.84 | 147.84 | 147.84 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09473 | 0.09473 | 0.09473 | 0.0 | 0.06 Output | 0.0001649 | 0.0001649 | 0.0001649 | 0.0 | 0.00 Modify | 0.37217 | 0.37217 | 0.37217 | 0.0 | 0.25 Other | | 0.05999 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206248 ave 206248 max 206248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206248 Ave neighs/atom = 103.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.536934734311, Press = -0.313555942746468 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8026.817 -8026.817 -8111.1974 -8111.1974 326.5609 326.5609 24163.793 24163.793 2498.3819 2498.3819 136000 -8025.5591 -8025.5591 -8112.0387 -8112.0387 334.68477 334.68477 24149.31 24149.31 3492.1801 3492.1801 Loop time of 149.024 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.396 hours/ns, 6.710 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 | 148.49 | 148.49 | 148.49 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09576 | 0.09576 | 0.09576 | 0.0 | 0.06 Output | 0.00025492 | 0.00025492 | 0.00025492 | 0.0 | 0.00 Modify | 0.37277 | 0.37277 | 0.37277 | 0.0 | 0.25 Other | | 0.06013 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206450 ave 206450 max 206450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206450 Ave neighs/atom = 103.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.508818128786, Press = 0.207701354305761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8025.5591 -8025.5591 -8112.0387 -8112.0387 334.68477 334.68477 24149.31 24149.31 3492.1801 3492.1801 137000 -8023.6484 -8023.6484 -8111.712 -8111.712 340.8151 340.8151 24153.274 24153.274 3357.1192 3357.1192 Loop time of 150.234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.732 hours/ns, 6.656 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 | 149.7 | 149.7 | 149.7 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096675 | 0.096675 | 0.096675 | 0.0 | 0.06 Output | 0.00016269 | 0.00016269 | 0.00016269 | 0.0 | 0.00 Modify | 0.37606 | 0.37606 | 0.37606 | 0.0 | 0.25 Other | | 0.0598 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207080 ave 207080 max 207080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207080 Ave neighs/atom = 103.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.514179868138, Press = 0.824972522199388 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8023.6484 -8023.6484 -8111.712 -8111.712 340.8151 340.8151 24153.274 24153.274 3357.1192 3357.1192 138000 -8024.6064 -8024.6064 -8111.2829 -8111.2829 335.44666 335.44666 24199.697 24199.697 -120.87491 -120.87491 Loop time of 151.694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.137 hours/ns, 6.592 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 | 151.15 | 151.15 | 151.15 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097932 | 0.097932 | 0.097932 | 0.0 | 0.06 Output | 0.00016452 | 0.00016452 | 0.00016452 | 0.0 | 0.00 Modify | 0.38353 | 0.38353 | 0.38353 | 0.0 | 0.25 Other | | 0.06042 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206910 ave 206910 max 206910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206910 Ave neighs/atom = 103.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.508421381714, Press = 0.554368737402195 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8024.6064 -8024.6064 -8111.2829 -8111.2829 335.44666 335.44666 24199.697 24199.697 -120.87491 -120.87491 139000 -8022.1904 -8022.1904 -8109.6601 -8109.6601 338.51675 338.51675 24219.824 24219.824 -1408.7083 -1408.7083 Loop time of 148.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.231 hours/ns, 6.737 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 | 147.9 | 147.9 | 147.9 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094921 | 0.094921 | 0.094921 | 0.0 | 0.06 Output | 0.0002728 | 0.0002728 | 0.0002728 | 0.0 | 0.00 Modify | 0.37355 | 0.37355 | 0.37355 | 0.0 | 0.25 Other | | 0.05974 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205980 ave 205980 max 205980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205980 Ave neighs/atom = 102.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.530192125903, Press = 0.316053773572747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8022.1904 -8022.1904 -8109.6601 -8109.6601 338.51675 338.51675 24219.824 24219.824 -1408.7083 -1408.7083 140000 -8026.8741 -8026.8741 -8112.1047 -8112.1047 329.85125 329.85125 24214.645 24214.645 -1669.1404 -1669.1404 Loop time of 149.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.658 hours/ns, 6.668 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 | 149.43 | 149.43 | 149.43 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097493 | 0.097493 | 0.097493 | 0.0 | 0.07 Output | 0.00020322 | 0.00020322 | 0.00020322 | 0.0 | 0.00 Modify | 0.37802 | 0.37802 | 0.37802 | 0.0 | 0.25 Other | | 0.06045 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205378 ave 205378 max 205378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205378 Ave neighs/atom = 102.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.529450996191, Press = 0.0208295219918795 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8026.8741 -8026.8741 -8112.1047 -8112.1047 329.85125 329.85125 24214.645 24214.645 -1669.1404 -1669.1404 141000 -8022.0646 -8022.0646 -8109.3382 -8109.3382 337.75774 337.75774 24228.193 24228.193 -2039.1683 -2039.1683 Loop time of 147.795 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.054 hours/ns, 6.766 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 | 147.27 | 147.27 | 147.27 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095454 | 0.095454 | 0.095454 | 0.0 | 0.06 Output | 0.00016227 | 0.00016227 | 0.00016227 | 0.0 | 0.00 Modify | 0.37315 | 0.37315 | 0.37315 | 0.0 | 0.25 Other | | 0.05955 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205518 ave 205518 max 205518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205518 Ave neighs/atom = 102.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.52746508025, Press = -0.129201488746339 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8022.0646 -8022.0646 -8109.3382 -8109.3382 337.75774 337.75774 24228.193 24228.193 -2039.1683 -2039.1683 142000 -8026.304 -8026.304 -8112.2328 -8112.2328 332.55317 332.55317 24223.906 24223.906 -2327.1721 -2327.1721 Loop time of 150.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.794 hours/ns, 6.646 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 | 149.92 | 149.92 | 149.92 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096215 | 0.096215 | 0.096215 | 0.0 | 0.06 Output | 0.00016205 | 0.00016205 | 0.00016205 | 0.0 | 0.00 Modify | 0.37994 | 0.37994 | 0.37994 | 0.0 | 0.25 Other | | 0.06046 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205340 ave 205340 max 205340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205340 Ave neighs/atom = 102.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.52503570135, Press = -0.942527162428955 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8026.304 -8026.304 -8112.2328 -8112.2328 332.55317 332.55317 24223.906 24223.906 -2327.1721 -2327.1721 143000 -8023.6029 -8023.6029 -8109.712 -8109.712 333.25124 333.25124 24184.49 24184.49 1382.7607 1382.7607 Loop time of 149.141 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.428 hours/ns, 6.705 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 | 148.61 | 148.61 | 148.61 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096369 | 0.096369 | 0.096369 | 0.0 | 0.06 Output | 0.00021078 | 0.00021078 | 0.00021078 | 0.0 | 0.00 Modify | 0.37603 | 0.37603 | 0.37603 | 0.0 | 0.25 Other | | 0.06048 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205480 ave 205480 max 205480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205480 Ave neighs/atom = 102.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498412521408, Press = -0.499465838123525 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8023.6029 -8023.6029 -8109.712 -8109.712 333.25124 333.25124 24184.49 24184.49 1382.7607 1382.7607 144000 -8025.6861 -8025.6861 -8110.587 -8110.587 328.57532 328.57532 24166.161 24166.161 2244.1505 2244.1505 Loop time of 149.385 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.496 hours/ns, 6.694 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 | 148.85 | 148.85 | 148.85 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096452 | 0.096452 | 0.096452 | 0.0 | 0.06 Output | 0.00016449 | 0.00016449 | 0.00016449 | 0.0 | 0.00 Modify | 0.37436 | 0.37436 | 0.37436 | 0.0 | 0.25 Other | | 0.05995 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206162 ave 206162 max 206162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206162 Ave neighs/atom = 103.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498177834623, Press = -0.0278567176991026 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8025.6861 -8025.6861 -8110.587 -8110.587 328.57532 328.57532 24166.161 24166.161 2244.1505 2244.1505 145000 -8020.2571 -8020.2571 -8110.2966 -8110.2966 348.46209 348.46209 24180.457 24180.457 1395.5258 1395.5258 Loop time of 148.829 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.342 hours/ns, 6.719 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 | 148.3 | 148.3 | 148.3 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095808 | 0.095808 | 0.095808 | 0.0 | 0.06 Output | 0.00019874 | 0.00019874 | 0.00019874 | 0.0 | 0.00 Modify | 0.37305 | 0.37305 | 0.37305 | 0.0 | 0.25 Other | | 0.06005 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206408 ave 206408 max 206408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206408 Ave neighs/atom = 103.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.516194423571, Press = 0.292677462494054 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8020.2571 -8020.2571 -8110.2966 -8110.2966 348.46209 348.46209 24180.457 24180.457 1395.5258 1395.5258 146000 -8023.6213 -8023.6213 -8110.5118 -8110.5118 336.2751 336.2751 24177.735 24177.735 1524.5435 1524.5435 Loop time of 151.031 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.953 hours/ns, 6.621 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 | 150.49 | 150.49 | 150.49 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0968 | 0.0968 | 0.0968 | 0.0 | 0.06 Output | 0.00019773 | 0.00019773 | 0.00019773 | 0.0 | 0.00 Modify | 0.37993 | 0.37993 | 0.37993 | 0.0 | 0.25 Other | | 0.06025 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206338 ave 206338 max 206338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206338 Ave neighs/atom = 103.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.515336346149, Press = 0.620113312581102 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8023.6213 -8023.6213 -8110.5118 -8110.5118 336.2751 336.2751 24177.735 24177.735 1524.5435 1524.5435 147000 -8025.2325 -8025.2325 -8110.7951 -8110.7951 331.13619 331.13619 24193.547 24193.547 371.57243 371.57243 Loop time of 149.981 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.661 hours/ns, 6.668 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 | 149.45 | 149.45 | 149.45 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096592 | 0.096592 | 0.096592 | 0.0 | 0.06 Output | 0.00016323 | 0.00016323 | 0.00016323 | 0.0 | 0.00 Modify | 0.37348 | 0.37348 | 0.37348 | 0.0 | 0.25 Other | | 0.06016 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206494 ave 206494 max 206494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206494 Ave neighs/atom = 103.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.534190956827, Press = 0.543636565617602 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8025.2325 -8025.2325 -8110.7951 -8110.7951 331.13619 331.13619 24193.547 24193.547 371.57243 371.57243 148000 -8022.5237 -8022.5237 -8109.2761 -8109.2761 335.74073 335.74073 24235.354 24235.354 -2850.3988 -2850.3988 Loop time of 152.632 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.398 hours/ns, 6.552 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 | 152.09 | 152.09 | 152.09 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097367 | 0.097367 | 0.097367 | 0.0 | 0.06 Output | 0.00016285 | 0.00016285 | 0.00016285 | 0.0 | 0.00 Modify | 0.38514 | 0.38514 | 0.38514 | 0.0 | 0.25 Other | | 0.06125 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206060 ave 206060 max 206060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206060 Ave neighs/atom = 103.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.543613724828, Press = 0.635353225268041 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8022.5237 -8022.5237 -8109.2761 -8109.2761 335.74073 335.74073 24235.354 24235.354 -2850.3988 -2850.3988 149000 -8026.963 -8026.963 -8110.6369 -8110.6369 323.82645 323.82645 24240.556 24240.556 -3494.9741 -3494.9741 Loop time of 149.441 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.511 hours/ns, 6.692 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 | 148.91 | 148.91 | 148.91 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096019 | 0.096019 | 0.096019 | 0.0 | 0.06 Output | 0.00016298 | 0.00016298 | 0.00016298 | 0.0 | 0.00 Modify | 0.37801 | 0.37801 | 0.37801 | 0.0 | 0.25 Other | | 0.06073 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205106 ave 205106 max 205106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205106 Ave neighs/atom = 102.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.544077267647, Press = 0.168670675929573 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8026.963 -8026.963 -8110.6369 -8110.6369 323.82645 323.82645 24240.556 24240.556 -3494.9741 -3494.9741 150000 -8019.6717 -8019.6717 -8108.5852 -8108.5852 344.10442 344.10442 24222.469 24222.469 -1392.221 -1392.221 Loop time of 149.072 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.409 hours/ns, 6.708 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 | 148.54 | 148.54 | 148.54 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095547 | 0.095547 | 0.095547 | 0.0 | 0.06 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.37552 | 0.37552 | 0.37552 | 0.0 | 0.25 Other | | 0.06018 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205154 ave 205154 max 205154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205154 Ave neighs/atom = 102.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.558627320655, Press = 0.0307623242428669 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8019.6717 -8019.6717 -8108.5852 -8108.5852 344.10442 344.10442 24222.469 24222.469 -1392.221 -1392.221 151000 -8026.5625 -8026.5625 -8113.287 -8113.287 335.63267 335.63267 24198.865 24198.865 -765.50498 -765.50498 Loop time of 151.598 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.110 hours/ns, 6.596 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 | 151.06 | 151.06 | 151.06 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0977 | 0.0977 | 0.0977 | 0.0 | 0.06 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.38152 | 0.38152 | 0.38152 | 0.0 | 0.25 Other | | 0.06015 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205352 ave 205352 max 205352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205352 Ave neighs/atom = 102.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.561177020647, Press = 0.0186124089395652 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8026.5625 -8026.5625 -8113.287 -8113.287 335.63267 335.63267 24198.865 24198.865 -765.50498 -765.50498 152000 -8020.8216 -8020.8216 -8107.2805 -8107.2805 334.60473 334.60473 24196.742 24196.742 554.71903 554.71903 Loop time of 155.006 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.057 hours/ns, 6.451 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 | 154.45 | 154.45 | 154.45 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099704 | 0.099704 | 0.099704 | 0.0 | 0.06 Output | 0.00016138 | 0.00016138 | 0.00016138 | 0.0 | 0.00 Modify | 0.39493 | 0.39493 | 0.39493 | 0.0 | 0.25 Other | | 0.06218 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206044 ave 206044 max 206044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206044 Ave neighs/atom = 103.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.574632347308, Press = -0.0261194386866553 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8020.8216 -8020.8216 -8107.2805 -8107.2805 334.60473 334.60473 24196.742 24196.742 554.71903 554.71903 153000 -8027.632 -8027.632 -8113.9034 -8113.9034 333.87923 333.87923 24155.01 24155.01 2711.5559 2711.5559 Loop time of 148.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.352 hours/ns, 6.717 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 | 148.33 | 148.33 | 148.33 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096876 | 0.096876 | 0.096876 | 0.0 | 0.07 Output | 0.00016339 | 0.00016339 | 0.00016339 | 0.0 | 0.00 Modify | 0.37607 | 0.37607 | 0.37607 | 0.0 | 0.25 Other | | 0.06028 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205802 ave 205802 max 205802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205802 Ave neighs/atom = 102.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.580584523027, Press = -0.03783718116433 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8027.632 -8027.632 -8113.9034 -8113.9034 333.87923 333.87923 24155.01 24155.01 2711.5559 2711.5559 154000 -8024.4292 -8024.4292 -8112.3881 -8112.3881 340.41 340.41 24149.844 24149.844 3428.8877 3428.8877 Loop time of 150.661 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.850 hours/ns, 6.637 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 | 150.13 | 150.13 | 150.13 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096336 | 0.096336 | 0.096336 | 0.0 | 0.06 Output | 0.00016344 | 0.00016344 | 0.00016344 | 0.0 | 0.00 Modify | 0.37797 | 0.37797 | 0.37797 | 0.0 | 0.25 Other | | 0.06038 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206858 ave 206858 max 206858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206858 Ave neighs/atom = 103.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.586640534802, Press = 0.341031204508142 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8024.4292 -8024.4292 -8112.3881 -8112.3881 340.41 340.41 24149.844 24149.844 3428.8877 3428.8877 155000 -8023.8694 -8023.8694 -8112.8816 -8112.8816 344.48635 344.48635 24177.501 24177.501 1151.4119 1151.4119 Loop time of 154.554 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.932 hours/ns, 6.470 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 | 154 | 154 | 154 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098747 | 0.098747 | 0.098747 | 0.0 | 0.06 Output | 0.00020192 | 0.00020192 | 0.00020192 | 0.0 | 0.00 Modify | 0.38868 | 0.38868 | 0.38868 | 0.0 | 0.25 Other | | 0.06134 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206956 ave 206956 max 206956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206956 Ave neighs/atom = 103.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.591565019672, Press = 0.589257514043946 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8023.8694 -8023.8694 -8112.8816 -8112.8816 344.48635 344.48635 24177.501 24177.501 1151.4119 1151.4119 156000 -8030.2416 -8030.2416 -8115.0041 -8115.0041 328.03981 328.03981 24189.076 24189.076 -433.33525 -433.33525 Loop time of 150.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.833 hours/ns, 6.640 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 | 150.06 | 150.06 | 150.06 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097212 | 0.097212 | 0.097212 | 0.0 | 0.06 Output | 0.0001645 | 0.0001645 | 0.0001645 | 0.0 | 0.00 Modify | 0.3778 | 0.3778 | 0.3778 | 0.0 | 0.25 Other | | 0.06079 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206386 ave 206386 max 206386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206386 Ave neighs/atom = 103.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.587306821235, Press = 0.452793715480176 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8030.2416 -8030.2416 -8115.0041 -8115.0041 328.03981 328.03981 24189.076 24189.076 -433.33525 -433.33525 157000 -8024.3421 -8024.3421 -8111.4743 -8111.4743 337.21039 337.21039 24207.119 24207.119 -949.47119 -949.47119 Loop time of 150.707 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.863 hours/ns, 6.635 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 | 150.17 | 150.17 | 150.17 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097536 | 0.097536 | 0.097536 | 0.0 | 0.06 Output | 0.00020891 | 0.00020891 | 0.00020891 | 0.0 | 0.00 Modify | 0.38065 | 0.38065 | 0.38065 | 0.0 | 0.25 Other | | 0.06104 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206280 ave 206280 max 206280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206280 Ave neighs/atom = 103.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.572715553862, Press = 0.226678032098153 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8024.3421 -8024.3421 -8111.4743 -8111.4743 337.21039 337.21039 24207.119 24207.119 -949.47119 -949.47119 158000 -8026.1197 -8026.1197 -8113.3294 -8113.3294 337.51062 337.51062 24206.69 24206.69 -1249.9418 -1249.9418 Loop time of 152.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.370 hours/ns, 6.556 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 | 151.99 | 151.99 | 151.99 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09757 | 0.09757 | 0.09757 | 0.0 | 0.06 Output | 0.00016564 | 0.00016564 | 0.00016564 | 0.0 | 0.00 Modify | 0.38611 | 0.38611 | 0.38611 | 0.0 | 0.25 Other | | 0.06069 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205724 ave 205724 max 205724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205724 Ave neighs/atom = 102.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.569465814256, Press = 0.102210734953807 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8026.1197 -8026.1197 -8113.3294 -8113.3294 337.51062 337.51062 24206.69 24206.69 -1249.9418 -1249.9418 159000 -8024.7046 -8024.7046 -8108.9367 -8108.9367 325.98703 325.98703 24197.166 24197.166 415.79836 415.79836 Loop time of 150.145 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.707 hours/ns, 6.660 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 | 149.61 | 149.61 | 149.61 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096138 | 0.096138 | 0.096138 | 0.0 | 0.06 Output | 0.00016274 | 0.00016274 | 0.00016274 | 0.0 | 0.00 Modify | 0.37921 | 0.37921 | 0.37921 | 0.0 | 0.25 Other | | 0.06031 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205876 ave 205876 max 205876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205876 Ave neighs/atom = 102.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.570750928496, Press = -0.0867399183438603 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8024.7046 -8024.7046 -8108.9367 -8108.9367 325.98703 325.98703 24197.166 24197.166 415.79836 415.79836 160000 -8022.7648 -8022.7648 -8110.8746 -8110.8746 340.9939 340.9939 24194.571 24194.571 359.8777 359.8777 Loop time of 150.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.764 hours/ns, 6.651 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 | 149.82 | 149.82 | 149.82 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096973 | 0.096973 | 0.096973 | 0.0 | 0.06 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.37883 | 0.37883 | 0.37883 | 0.0 | 0.25 Other | | 0.06012 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205950 ave 205950 max 205950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205950 Ave neighs/atom = 102.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.56906025444, Press = -0.09509096528022 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8022.7648 -8022.7648 -8110.8746 -8110.8746 340.9939 340.9939 24194.571 24194.571 359.8777 359.8777 161000 -8024.2869 -8024.2869 -8110.3344 -8110.3344 333.01277 333.01277 24163.012 24163.012 2886.3631 2886.3631 Loop time of 151.067 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.963 hours/ns, 6.620 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 | 150.52 | 150.52 | 150.52 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097846 | 0.097846 | 0.097846 | 0.0 | 0.06 Output | 0.00016384 | 0.00016384 | 0.00016384 | 0.0 | 0.00 Modify | 0.3829 | 0.3829 | 0.3829 | 0.0 | 0.25 Other | | 0.06097 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205932 ave 205932 max 205932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205932 Ave neighs/atom = 102.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.592584385594, Press = -0.180707114369704 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8024.2869 -8024.2869 -8110.3344 -8110.3344 333.01277 333.01277 24163.012 24163.012 2886.3631 2886.3631 162000 -8023.0593 -8023.0593 -8110.197 -8110.197 337.23198 337.23198 24156.412 24156.412 3447.9011 3447.9011 Loop time of 150.664 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.851 hours/ns, 6.637 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 | 150.13 | 150.13 | 150.13 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096368 | 0.096368 | 0.096368 | 0.0 | 0.06 Output | 0.00016369 | 0.00016369 | 0.00016369 | 0.0 | 0.00 Modify | 0.38018 | 0.38018 | 0.38018 | 0.0 | 0.25 Other | | 0.06046 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206700 ave 206700 max 206700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206700 Ave neighs/atom = 103.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.593585324082, Press = 0.23718805921986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8023.0593 -8023.0593 -8110.197 -8110.197 337.23198 337.23198 24156.412 24156.412 3447.9011 3447.9011 163000 -8024.1884 -8024.1884 -8110.7011 -8110.7011 334.81295 334.81295 24170.569 24170.569 2280.6145 2280.6145 Loop time of 149.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.439 hours/ns, 6.703 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 | 148.65 | 148.65 | 148.65 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095543 | 0.095543 | 0.095543 | 0.0 | 0.06 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.37453 | 0.37453 | 0.37453 | 0.0 | 0.25 Other | | 0.05976 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206674 ave 206674 max 206674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206674 Ave neighs/atom = 103.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.604678780557, Press = 0.407285968027446 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8024.1884 -8024.1884 -8110.7011 -8110.7011 334.81295 334.81295 24170.569 24170.569 2280.6145 2280.6145 164000 -8025.0897 -8025.0897 -8110.9146 -8110.9146 332.15147 332.15147 24196.877 24196.877 -14.867745 -14.867745 Loop time of 149.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.452 hours/ns, 6.701 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 | 148.7 | 148.7 | 148.7 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096633 | 0.096633 | 0.096633 | 0.0 | 0.06 Output | 0.00016346 | 0.00016346 | 0.00016346 | 0.0 | 0.00 Modify | 0.37422 | 0.37422 | 0.37422 | 0.0 | 0.25 Other | | 0.05984 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206490 ave 206490 max 206490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206490 Ave neighs/atom = 103.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.606857949563, Press = 0.369773913647761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8025.0897 -8025.0897 -8110.9146 -8110.9146 332.15147 332.15147 24196.877 24196.877 -14.867745 -14.867745 165000 -8022.4977 -8022.4977 -8109.8468 -8109.8468 338.0501 338.0501 24214.793 24214.793 -1096.1387 -1096.1387 Loop time of 148.372 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.215 hours/ns, 6.740 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 | 147.84 | 147.84 | 147.84 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095388 | 0.095388 | 0.095388 | 0.0 | 0.06 Output | 0.00016476 | 0.00016476 | 0.00016476 | 0.0 | 0.00 Modify | 0.37228 | 0.37228 | 0.37228 | 0.0 | 0.25 Other | | 0.06053 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206022 ave 206022 max 206022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206022 Ave neighs/atom = 103.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.617467798261, Press = 0.173147788908255 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8022.4977 -8022.4977 -8109.8468 -8109.8468 338.0501 338.0501 24214.793 24214.793 -1096.1387 -1096.1387 166000 -8024.0059 -8024.0059 -8111.2778 -8111.2778 337.75133 337.75133 24212.712 24212.712 -1316.9569 -1316.9569 Loop time of 151.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.976 hours/ns, 6.618 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 | 150.58 | 150.58 | 150.58 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096537 | 0.096537 | 0.096537 | 0.0 | 0.06 Output | 0.00016204 | 0.00016204 | 0.00016204 | 0.0 | 0.00 Modify | 0.37923 | 0.37923 | 0.37923 | 0.0 | 0.25 Other | | 0.06076 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205558 ave 205558 max 205558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205558 Ave neighs/atom = 102.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.599700208584, Press = -0.0214958903331219 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8024.0059 -8024.0059 -8111.2778 -8111.2778 337.75133 337.75133 24212.712 24212.712 -1316.9569 -1316.9569 167000 -8027.4648 -8027.4648 -8111.09 -8111.09 323.63806 323.63806 24200.633 24200.633 -512.99792 -512.99792 Loop time of 151.37 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.047 hours/ns, 6.606 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 | 150.83 | 150.83 | 150.83 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096749 | 0.096749 | 0.096749 | 0.0 | 0.06 Output | 0.00016478 | 0.00016478 | 0.00016478 | 0.0 | 0.00 Modify | 0.38272 | 0.38272 | 0.38272 | 0.0 | 0.25 Other | | 0.06074 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205782 ave 205782 max 205782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205782 Ave neighs/atom = 102.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.586334864091, Press = -0.283144331205901 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8027.4648 -8027.4648 -8111.09 -8111.09 323.63806 323.63806 24200.633 24200.633 -512.99792 -512.99792 168000 -8024.8074 -8024.8074 -8112.2253 -8112.2253 338.31615 338.31615 24182.582 24182.582 920.21078 920.21078 Loop time of 149.7 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.583 hours/ns, 6.680 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 | 149.17 | 149.17 | 149.17 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095997 | 0.095997 | 0.095997 | 0.0 | 0.06 Output | 0.00016319 | 0.00016319 | 0.00016319 | 0.0 | 0.00 Modify | 0.37432 | 0.37432 | 0.37432 | 0.0 | 0.25 Other | | 0.06017 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205928 ave 205928 max 205928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205928 Ave neighs/atom = 102.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.577629142965, Press = -0.287003627925562 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8024.8074 -8024.8074 -8112.2253 -8112.2253 338.31615 338.31615 24182.582 24182.582 920.21078 920.21078 169000 -8024.9616 -8024.9616 -8111.1146 -8111.1146 333.42135 333.42135 24164.738 24164.738 2497.0016 2497.0016 Loop time of 151.442 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.067 hours/ns, 6.603 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 | 150.9 | 150.9 | 150.9 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096572 | 0.096572 | 0.096572 | 0.0 | 0.06 Output | 0.00023132 | 0.00023132 | 0.00023132 | 0.0 | 0.00 Modify | 0.38361 | 0.38361 | 0.38361 | 0.0 | 0.25 Other | | 0.06115 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206372 ave 206372 max 206372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206372 Ave neighs/atom = 103.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.57877282805, Press = -0.0229457187376301 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8024.9616 -8024.9616 -8111.1146 -8111.1146 333.42135 333.42135 24164.738 24164.738 2497.0016 2497.0016 170000 -8019.5698 -8019.5698 -8105.9537 -8105.9537 334.31449 334.31449 24170.092 24170.092 3195.4595 3195.4595 Loop time of 153.959 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.766 hours/ns, 6.495 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 | 153.41 | 153.41 | 153.41 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097905 | 0.097905 | 0.097905 | 0.0 | 0.06 Output | 0.00016321 | 0.00016321 | 0.00016321 | 0.0 | 0.00 Modify | 0.38689 | 0.38689 | 0.38689 | 0.0 | 0.25 Other | | 0.06102 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206580 ave 206580 max 206580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206580 Ave neighs/atom = 103.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.577850233887, Press = 0.351985487620624 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8019.5698 -8019.5698 -8105.9537 -8105.9537 334.31449 334.31449 24170.092 24170.092 3195.4595 3195.4595 171000 -8024.8495 -8024.8495 -8110.8291 -8110.8291 332.75017 332.75017 24175.717 24175.717 1594.1402 1594.1402 Loop time of 150.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.936 hours/ns, 6.624 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 | 150.43 | 150.43 | 150.43 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096318 | 0.096318 | 0.096318 | 0.0 | 0.06 Output | 0.00016181 | 0.00016181 | 0.00016181 | 0.0 | 0.00 Modify | 0.37931 | 0.37931 | 0.37931 | 0.0 | 0.25 Other | | 0.06056 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206338 ave 206338 max 206338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206338 Ave neighs/atom = 103.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.598391691104, Press = 0.390148136409994 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8024.8495 -8024.8495 -8110.8291 -8110.8291 332.75017 332.75017 24175.717 24175.717 1594.1402 1594.1402 172000 -8021.1256 -8021.1256 -8109.3582 -8109.3582 341.46905 341.46905 24198.361 24198.361 103.63867 103.63867 Loop time of 155.194 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.109 hours/ns, 6.444 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 | 154.64 | 154.64 | 154.64 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098231 | 0.098231 | 0.098231 | 0.0 | 0.06 Output | 0.0001661 | 0.0001661 | 0.0001661 | 0.0 | 0.00 Modify | 0.39175 | 0.39175 | 0.39175 | 0.0 | 0.25 Other | | 0.06144 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206314 ave 206314 max 206314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206314 Ave neighs/atom = 103.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.605632331192, Press = 0.320476672695288 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8021.1256 -8021.1256 -8109.3582 -8109.3582 341.46905 341.46905 24198.361 24198.361 103.63867 103.63867 173000 -8026.6206 -8026.6206 -8110.9271 -8110.9271 326.27491 326.27491 24207.074 24207.074 -899.47854 -899.47854 Loop time of 153.347 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.596 hours/ns, 6.521 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 | 152.8 | 152.8 | 152.8 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098384 | 0.098384 | 0.098384 | 0.0 | 0.06 Output | 0.00016228 | 0.00016228 | 0.00016228 | 0.0 | 0.00 Modify | 0.38936 | 0.38936 | 0.38936 | 0.0 | 0.25 Other | | 0.06133 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205874 ave 205874 max 205874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205874 Ave neighs/atom = 102.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.60638212055, Press = 0.209282778020892 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8026.6206 -8026.6206 -8110.9271 -8110.9271 326.27491 326.27491 24207.074 24207.074 -899.47854 -899.47854 174000 -8027.4191 -8027.4191 -8112.5259 -8112.5259 329.37226 329.37226 24203.808 24203.808 -889.93124 -889.93124 Loop time of 153.275 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.576 hours/ns, 6.524 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 | 152.73 | 152.73 | 152.73 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098075 | 0.098075 | 0.098075 | 0.0 | 0.06 Output | 0.00016258 | 0.00016258 | 0.00016258 | 0.0 | 0.00 Modify | 0.38806 | 0.38806 | 0.38806 | 0.0 | 0.25 Other | | 0.06099 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205714 ave 205714 max 205714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205714 Ave neighs/atom = 102.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.598136324129, Press = 0.0352434456237731 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8027.4191 -8027.4191 -8112.5259 -8112.5259 329.37226 329.37226 24203.808 24203.808 -889.93124 -889.93124 175000 -8027.121 -8027.121 -8112.016 -8112.016 328.55272 328.55272 24203.94 24203.94 -977.07324 -977.07324 Loop time of 152.176 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.271 hours/ns, 6.571 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 | 151.63 | 151.63 | 151.63 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097435 | 0.097435 | 0.097435 | 0.0 | 0.06 Output | 0.00016218 | 0.00016218 | 0.00016218 | 0.0 | 0.00 Modify | 0.38502 | 0.38502 | 0.38502 | 0.0 | 0.25 Other | | 0.06074 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205830 ave 205830 max 205830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205830 Ave neighs/atom = 102.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.585244421143, Press = -0.0650847446546832 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8027.121 -8027.121 -8112.016 -8112.016 328.55272 328.55272 24203.94 24203.94 -977.07324 -977.07324 176000 -8024.5849 -8024.5849 -8109.3778 -8109.3778 328.15762 328.15762 24194.601 24194.601 610.96196 610.96196 Loop time of 152.047 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.235 hours/ns, 6.577 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 | 151.5 | 151.5 | 151.5 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098228 | 0.098228 | 0.098228 | 0.0 | 0.06 Output | 0.00019971 | 0.00019971 | 0.00019971 | 0.0 | 0.00 Modify | 0.38572 | 0.38572 | 0.38572 | 0.0 | 0.25 Other | | 0.06093 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205948 ave 205948 max 205948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205948 Ave neighs/atom = 102.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.586055133805, Press = -0.0569149978816891 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8024.5849 -8024.5849 -8109.3778 -8109.3778 328.15762 328.15762 24194.601 24194.601 610.96196 610.96196 177000 -8032.8215 -8032.8215 -8116.0631 -8116.0631 322.15365 322.15365 24179.852 24179.852 25.151914 25.151914 Loop time of 149.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.657 hours/ns, 6.668 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 | 149.43 | 149.43 | 149.43 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096308 | 0.096308 | 0.096308 | 0.0 | 0.06 Output | 0.00016603 | 0.00016603 | 0.00016603 | 0.0 | 0.00 Modify | 0.37777 | 0.37777 | 0.37777 | 0.0 | 0.25 Other | | 0.06008 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205998 ave 205998 max 205998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205998 Ave neighs/atom = 102.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.568196203429, Press = -0.0575275715974802 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8032.8215 -8032.8215 -8116.0631 -8116.0631 322.15365 322.15365 24179.852 24179.852 25.151914 25.151914 178000 -8024.5128 -8024.5128 -8111.3726 -8111.3726 336.15634 336.15634 24188.734 24188.734 330.19867 330.19867 Loop time of 149.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.555 hours/ns, 6.685 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 | 149.07 | 149.07 | 149.07 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095839 | 0.095839 | 0.095839 | 0.0 | 0.06 Output | 0.00016447 | 0.00016447 | 0.00016447 | 0.0 | 0.00 Modify | 0.37489 | 0.37489 | 0.37489 | 0.0 | 0.25 Other | | 0.06076 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206702 ave 206702 max 206702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206702 Ave neighs/atom = 103.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.549504856842, Press = 0.0588289726726147 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8024.5128 -8024.5128 -8111.3726 -8111.3726 336.15634 336.15634 24188.734 24188.734 330.19867 330.19867 179000 -8027.7652 -8027.7652 -8113.3132 -8113.3132 331.07961 331.07961 24193.847 24193.847 -212.07855 -212.07855 Loop time of 152.358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.322 hours/ns, 6.564 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 | 151.81 | 151.81 | 151.81 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097721 | 0.097721 | 0.097721 | 0.0 | 0.06 Output | 0.00025863 | 0.00025863 | 0.00025863 | 0.0 | 0.00 Modify | 0.38543 | 0.38543 | 0.38543 | 0.0 | 0.25 Other | | 0.06124 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206034 ave 206034 max 206034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206034 Ave neighs/atom = 103.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.546408814733, Press = 0.23514030188607 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8027.7652 -8027.7652 -8113.3132 -8113.3132 331.07961 331.07961 24193.847 24193.847 -212.07855 -212.07855 180000 -8024.0541 -8024.0541 -8109.859 -8109.859 332.07375 332.07375 24228.544 24228.544 -2375.2699 -2375.2699 Loop time of 149.24 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.456 hours/ns, 6.701 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 | 148.71 | 148.71 | 148.71 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095823 | 0.095823 | 0.095823 | 0.0 | 0.06 Output | 0.00016326 | 0.00016326 | 0.00016326 | 0.0 | 0.00 Modify | 0.37657 | 0.37657 | 0.37657 | 0.0 | 0.25 Other | | 0.05991 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206228 ave 206228 max 206228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206228 Ave neighs/atom = 103.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.535373721483, Press = 0.156471777000275 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8024.0541 -8024.0541 -8109.859 -8109.859 332.07375 332.07375 24228.544 24228.544 -2375.2699 -2375.2699 181000 -8030.0524 -8030.0524 -8112.9406 -8112.9406 320.78611 320.78611 24233.688 24233.688 -3506.7248 -3506.7248 Loop time of 147.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.587 ns/day, 40.907 hours/ns, 6.791 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 | 146.74 | 146.74 | 146.74 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095625 | 0.095625 | 0.095625 | 0.0 | 0.06 Output | 0.00016287 | 0.00016287 | 0.00016287 | 0.0 | 0.00 Modify | 0.37027 | 0.37027 | 0.37027 | 0.0 | 0.25 Other | | 0.06003 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205408 ave 205408 max 205408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205408 Ave neighs/atom = 102.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.521252447987, Press = -0.181922829333876 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8030.0524 -8030.0524 -8112.9406 -8112.9406 320.78611 320.78611 24233.688 24233.688 -3506.7248 -3506.7248 182000 -8024.7945 -8024.7945 -8109.9133 -8109.9133 329.41867 329.41867 24223.693 24223.693 -1993.3821 -1993.3821 Loop time of 147.971 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.103 hours/ns, 6.758 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 | 147.44 | 147.44 | 147.44 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094888 | 0.094888 | 0.094888 | 0.0 | 0.06 Output | 0.00016417 | 0.00016417 | 0.00016417 | 0.0 | 0.00 Modify | 0.37307 | 0.37307 | 0.37307 | 0.0 | 0.25 Other | | 0.05984 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205442 ave 205442 max 205442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205442 Ave neighs/atom = 102.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.516762356967, Press = -0.371306012584144 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8024.7945 -8024.7945 -8109.9133 -8109.9133 329.41867 329.41867 24223.693 24223.693 -1993.3821 -1993.3821 183000 -8025.6733 -8025.6733 -8111.937 -8111.937 333.84925 333.84925 24195.379 24195.379 -4.5597766 -4.5597766 Loop time of 151.679 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.133 hours/ns, 6.593 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 | 151.14 | 151.14 | 151.14 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096439 | 0.096439 | 0.096439 | 0.0 | 0.06 Output | 0.00022387 | 0.00022387 | 0.00022387 | 0.0 | 0.00 Modify | 0.38425 | 0.38425 | 0.38425 | 0.0 | 0.25 Other | | 0.06074 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205188 ave 205188 max 205188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205188 Ave neighs/atom = 102.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.523374518823, Press = -0.123018654061525 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8025.6733 -8025.6733 -8111.937 -8111.937 333.84925 333.84925 24195.379 24195.379 -4.5597766 -4.5597766 184000 -8025.3004 -8025.3004 -8112.7506 -8112.7506 338.44139 338.44139 24188.442 24188.442 374.60871 374.60871 Loop time of 152.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.565 ns/day, 42.449 hours/ns, 6.544 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 | 152.27 | 152.27 | 152.27 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098701 | 0.098701 | 0.098701 | 0.0 | 0.06 Output | 0.00016187 | 0.00016187 | 0.00016187 | 0.0 | 0.00 Modify | 0.38415 | 0.38415 | 0.38415 | 0.0 | 0.25 Other | | 0.06046 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206218 ave 206218 max 206218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206218 Ave neighs/atom = 103.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.534079957436, Press = -0.0743386682176156 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8025.3004 -8025.3004 -8112.7506 -8112.7506 338.44139 338.44139 24188.442 24188.442 374.60871 374.60871 185000 -8023.9918 -8023.9918 -8110.1482 -8110.1482 333.434 333.434 24172.303 24172.303 2140.5784 2140.5784 Loop time of 150.953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.931 hours/ns, 6.625 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 | 150.42 | 150.42 | 150.42 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097224 | 0.097224 | 0.097224 | 0.0 | 0.06 Output | 0.00020708 | 0.00020708 | 0.00020708 | 0.0 | 0.00 Modify | 0.37899 | 0.37899 | 0.37899 | 0.0 | 0.25 Other | | 0.06081 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206266 ave 206266 max 206266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206266 Ave neighs/atom = 103.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.533623709515, Press = 0.0407795960590309 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8023.9918 -8023.9918 -8110.1482 -8110.1482 333.434 333.434 24172.303 24172.303 2140.5784 2140.5784 186000 -8025.9179 -8025.9179 -8110.9691 -8110.9691 329.1568 329.1568 24162.275 24162.275 2694.2454 2694.2454 Loop time of 149.136 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.427 hours/ns, 6.705 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 | 148.61 | 148.61 | 148.61 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095465 | 0.095465 | 0.095465 | 0.0 | 0.06 Output | 0.00016399 | 0.00016399 | 0.00016399 | 0.0 | 0.00 Modify | 0.37397 | 0.37397 | 0.37397 | 0.0 | 0.25 Other | | 0.06011 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206484 ave 206484 max 206484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206484 Ave neighs/atom = 103.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.530744166733, Press = 0.326256487445484 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8025.9179 -8025.9179 -8110.9691 -8110.9691 329.1568 329.1568 24162.275 24162.275 2694.2454 2694.2454 187000 -8024.146 -8024.146 -8110.8331 -8110.8331 335.48797 335.48797 24197.726 24197.726 14.746288 14.746288 Loop time of 150.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.763 hours/ns, 6.651 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 | 149.81 | 149.81 | 149.81 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096996 | 0.096996 | 0.096996 | 0.0 | 0.06 Output | 0.00016275 | 0.00016275 | 0.00016275 | 0.0 | 0.00 Modify | 0.37884 | 0.37884 | 0.37884 | 0.0 | 0.25 Other | | 0.05989 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206534 ave 206534 max 206534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206534 Ave neighs/atom = 103.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.514374465116, Press = 0.664801426036264 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8024.146 -8024.146 -8110.8331 -8110.8331 335.48797 335.48797 24197.726 24197.726 14.746288 14.746288 188000 -8022.3841 -8022.3841 -8111.3894 -8111.3894 344.45943 344.45943 24226.758 24226.758 -2450.5021 -2450.5021 Loop time of 152.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.313 hours/ns, 6.565 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 | 151.78 | 151.78 | 151.78 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097613 | 0.097613 | 0.097613 | 0.0 | 0.06 Output | 0.00016289 | 0.00016289 | 0.00016289 | 0.0 | 0.00 Modify | 0.38597 | 0.38597 | 0.38597 | 0.0 | 0.25 Other | | 0.061 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205808 ave 205808 max 205808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205808 Ave neighs/atom = 102.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.513366524497, Press = 0.264734365446291 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8022.3841 -8022.3841 -8111.3894 -8111.3894 344.45943 344.45943 24226.758 24226.758 -2450.5021 -2450.5021 189000 -8025.4409 -8025.4409 -8110.3591 -8110.3591 328.64203 328.64203 24204.06 24204.06 -734.90479 -734.90479 Loop time of 149.425 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.507 hours/ns, 6.692 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 | 148.89 | 148.89 | 148.89 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095727 | 0.095727 | 0.095727 | 0.0 | 0.06 Output | 0.00020579 | 0.00020579 | 0.00020579 | 0.0 | 0.00 Modify | 0.37858 | 0.37858 | 0.37858 | 0.0 | 0.25 Other | | 0.06002 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205262 ave 205262 max 205262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205262 Ave neighs/atom = 102.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.511374791058, Press = 0.0917914603306594 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8025.4409 -8025.4409 -8110.3591 -8110.3591 328.64203 328.64203 24204.06 24204.06 -734.90479 -734.90479 190000 -8026.7609 -8026.7609 -8110.9268 -8110.9268 325.73082 325.73082 24200.989 24200.989 -694.60281 -694.60281 Loop time of 150.276 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.743 hours/ns, 6.654 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 | 149.74 | 149.74 | 149.74 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097124 | 0.097124 | 0.097124 | 0.0 | 0.06 Output | 0.00020451 | 0.00020451 | 0.00020451 | 0.0 | 0.00 Modify | 0.37932 | 0.37932 | 0.37932 | 0.0 | 0.25 Other | | 0.06057 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205946 ave 205946 max 205946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205946 Ave neighs/atom = 102.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.502011193402, Press = 0.0603378969458544 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8026.7609 -8026.7609 -8110.9268 -8110.9268 325.73082 325.73082 24200.989 24200.989 -694.60281 -694.60281 191000 -8026.8424 -8026.8424 -8112.4094 -8112.4094 331.15301 331.15301 24211.158 24211.158 -1406.3837 -1406.3837 Loop time of 148.75 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.319 hours/ns, 6.723 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 | 148.22 | 148.22 | 148.22 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095003 | 0.095003 | 0.095003 | 0.0 | 0.06 Output | 0.00016483 | 0.00016483 | 0.00016483 | 0.0 | 0.00 Modify | 0.37172 | 0.37172 | 0.37172 | 0.0 | 0.25 Other | | 0.05998 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206040 ave 206040 max 206040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206040 Ave neighs/atom = 103.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.491368112692, Press = -0.00281813306761862 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8026.8424 -8026.8424 -8112.4094 -8112.4094 331.15301 331.15301 24211.158 24211.158 -1406.3837 -1406.3837 192000 -8025.5417 -8025.5417 -8109.3215 -8109.3215 324.23656 324.23656 24226.664 24226.664 -2161.2966 -2161.2966 Loop time of 150.545 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.818 hours/ns, 6.643 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 | 150.01 | 150.01 | 150.01 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096921 | 0.096921 | 0.096921 | 0.0 | 0.06 Output | 0.00016334 | 0.00016334 | 0.00016334 | 0.0 | 0.00 Modify | 0.37972 | 0.37972 | 0.37972 | 0.0 | 0.25 Other | | 0.06071 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206062 ave 206062 max 206062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206062 Ave neighs/atom = 103.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.49269510229, Press = -0.306201144525446 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8025.5417 -8025.5417 -8109.3215 -8109.3215 324.23656 324.23656 24226.664 24226.664 -2161.2966 -2161.2966 193000 -8022.9825 -8022.9825 -8109.5126 -8109.5126 334.88023 334.88023 24203.718 24203.718 -205.55267 -205.55267 Loop time of 149.661 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.573 hours/ns, 6.682 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 | 149.13 | 149.13 | 149.13 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096054 | 0.096054 | 0.096054 | 0.0 | 0.06 Output | 0.00051402 | 0.00051402 | 0.00051402 | 0.0 | 0.00 Modify | 0.37762 | 0.37762 | 0.37762 | 0.0 | 0.25 Other | | 0.06054 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205284 ave 205284 max 205284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205284 Ave neighs/atom = 102.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.484260940681, Press = -0.510110084014765 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8022.9825 -8022.9825 -8109.5126 -8109.5126 334.88023 334.88023 24203.718 24203.718 -205.55267 -205.55267 194000 -8028.9474 -8028.9474 -8111.1401 -8111.1401 318.09412 318.09412 24169.699 24169.699 1814.2793 1814.2793 Loop time of 151.019 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.950 hours/ns, 6.622 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 | 150.48 | 150.48 | 150.48 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096462 | 0.096462 | 0.096462 | 0.0 | 0.06 Output | 0.00016478 | 0.00016478 | 0.00016478 | 0.0 | 0.00 Modify | 0.38134 | 0.38134 | 0.38134 | 0.0 | 0.25 Other | | 0.06074 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205864 ave 205864 max 205864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205864 Ave neighs/atom = 102.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.468360922021, Press = -0.269067885709536 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8028.9474 -8028.9474 -8111.1401 -8111.1401 318.09412 318.09412 24169.699 24169.699 1814.2793 1814.2793 195000 -8023.6686 -8023.6686 -8109.4071 -8109.4071 331.81693 331.81693 24169.036 24169.036 2439.241 2439.241 Loop time of 149.032 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.398 hours/ns, 6.710 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 | 148.5 | 148.5 | 148.5 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095525 | 0.095525 | 0.095525 | 0.0 | 0.06 Output | 0.00016582 | 0.00016582 | 0.00016582 | 0.0 | 0.00 Modify | 0.37269 | 0.37269 | 0.37269 | 0.0 | 0.25 Other | | 0.06 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206638 ave 206638 max 206638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206638 Ave neighs/atom = 103.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454319714712, Press = -0.0503091067508147 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8023.6686 -8023.6686 -8109.4071 -8109.4071 331.81693 331.81693 24169.036 24169.036 2439.241 2439.241 196000 -8026.3725 -8026.3725 -8112.1573 -8112.1573 331.99592 331.99592 24176.439 24176.439 1239.0301 1239.0301 Loop time of 150.422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.784 hours/ns, 6.648 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 | 149.89 | 149.89 | 149.89 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096114 | 0.096114 | 0.096114 | 0.0 | 0.06 Output | 0.00020389 | 0.00020389 | 0.00020389 | 0.0 | 0.00 Modify | 0.38033 | 0.38033 | 0.38033 | 0.0 | 0.25 Other | | 0.06047 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206374 ave 206374 max 206374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206374 Ave neighs/atom = 103.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440754490026, Press = 0.168934947023832 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8026.3725 -8026.3725 -8112.1573 -8112.1573 331.99592 331.99592 24176.439 24176.439 1239.0301 1239.0301 197000 -8026.0767 -8026.0767 -8110.8053 -8110.8053 327.90856 327.90856 24188.555 24188.555 608.11982 608.11982 Loop time of 149.865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.629 hours/ns, 6.673 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 | 149.33 | 149.33 | 149.33 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095941 | 0.095941 | 0.095941 | 0.0 | 0.06 Output | 0.00016507 | 0.00016507 | 0.00016507 | 0.0 | 0.00 Modify | 0.37732 | 0.37732 | 0.37732 | 0.0 | 0.25 Other | | 0.06018 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206516 ave 206516 max 206516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206516 Ave neighs/atom = 103.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.443374672518, Press = 0.147661101916311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8026.0767 -8026.0767 -8110.8053 -8110.8053 327.90856 327.90856 24188.555 24188.555 608.11982 608.11982 198000 -8023.8122 -8023.8122 -8110.4915 -8110.4915 335.45801 335.45801 24201.25 24201.25 79.312145 79.312145 Loop time of 148.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.267 hours/ns, 6.731 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 | 148.03 | 148.03 | 148.03 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096333 | 0.096333 | 0.096333 | 0.0 | 0.06 Output | 0.00020589 | 0.00020589 | 0.00020589 | 0.0 | 0.00 Modify | 0.37357 | 0.37357 | 0.37357 | 0.0 | 0.25 Other | | 0.05957 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206236 ave 206236 max 206236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206236 Ave neighs/atom = 103.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.451657439006, Press = 0.14579429573021 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8023.8122 -8023.8122 -8110.4915 -8110.4915 335.45801 335.45801 24201.25 24201.25 79.312145 79.312145 199000 -8025.014 -8025.014 -8110.4457 -8110.4457 330.62983 330.62983 24210.941 24210.941 -1226.7256 -1226.7256 Loop time of 150.509 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.808 hours/ns, 6.644 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 | 149.97 | 149.97 | 149.97 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097106 | 0.097106 | 0.097106 | 0.0 | 0.06 Output | 0.00016278 | 0.00016278 | 0.00016278 | 0.0 | 0.00 Modify | 0.3806 | 0.3806 | 0.3806 | 0.0 | 0.25 Other | | 0.06042 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206038 ave 206038 max 206038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206038 Ave neighs/atom = 103.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454766295162, Press = 0.0216057414848065 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8025.014 -8025.014 -8110.4457 -8110.4457 330.62983 330.62983 24210.941 24210.941 -1226.7256 -1226.7256 200000 -8027.5886 -8027.5886 -8112.1165 -8112.1165 327.13179 327.13179 24230.736 24230.736 -3187.0775 -3187.0775 Loop time of 151.585 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.107 hours/ns, 6.597 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 | 151.04 | 151.04 | 151.04 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098308 | 0.098308 | 0.098308 | 0.0 | 0.06 Output | 0.00016086 | 0.00016086 | 0.00016086 | 0.0 | 0.00 Modify | 0.38428 | 0.38428 | 0.38428 | 0.0 | 0.25 Other | | 0.06132 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205544 ave 205544 max 205544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205544 Ave neighs/atom = 102.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437068114505, Press = -0.253576393899919 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8027.5886 -8027.5886 -8112.1165 -8112.1165 327.13179 327.13179 24230.736 24230.736 -3187.0775 -3187.0775 201000 -8024.1473 -8024.1473 -8110.8049 -8110.8049 335.37392 335.37392 24217.564 24217.564 -1592.0849 -1592.0849 Loop time of 145.971 on 1 procs for 1000 steps with 2000 atoms Performance: 0.592 ns/day, 40.547 hours/ns, 6.851 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 | 145.45 | 145.45 | 145.45 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094225 | 0.094225 | 0.094225 | 0.0 | 0.06 Output | 0.00016219 | 0.00016219 | 0.00016219 | 0.0 | 0.00 Modify | 0.36538 | 0.36538 | 0.36538 | 0.0 | 0.25 Other | | 0.05952 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205242 ave 205242 max 205242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205242 Ave neighs/atom = 102.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431556722425, Press = -0.643599118547286 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8024.1473 -8024.1473 -8110.8049 -8110.8049 335.37392 335.37392 24217.564 24217.564 -1592.0849 -1592.0849 202000 -8027.8022 -8027.8022 -8113.8585 -8113.8585 333.0467 333.0467 24179.28 24179.28 779.93804 779.93804 Loop time of 150.536 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.815 hours/ns, 6.643 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 | 150 | 150 | 150 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097432 | 0.097432 | 0.097432 | 0.0 | 0.06 Output | 0.00016857 | 0.00016857 | 0.00016857 | 0.0 | 0.00 Modify | 0.38022 | 0.38022 | 0.38022 | 0.0 | 0.25 Other | | 0.05997 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205688 ave 205688 max 205688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205688 Ave neighs/atom = 102.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418268275545, Press = -0.241519418569353 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8027.8022 -8027.8022 -8113.8585 -8113.8585 333.0467 333.0467 24179.28 24179.28 779.93804 779.93804 203000 -8022.5505 -8022.5505 -8109.8782 -8109.8782 337.96726 337.96726 24181.294 24181.294 1500.5839 1500.5839 Loop time of 150.187 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.719 hours/ns, 6.658 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 | 149.65 | 149.65 | 149.65 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096272 | 0.096272 | 0.096272 | 0.0 | 0.06 Output | 0.00016138 | 0.00016138 | 0.00016138 | 0.0 | 0.00 Modify | 0.37809 | 0.37809 | 0.37809 | 0.0 | 0.25 Other | | 0.06084 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206320 ave 206320 max 206320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206320 Ave neighs/atom = 103.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.412551896269, Press = -0.0440399292730283 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8022.5505 -8022.5505 -8109.8782 -8109.8782 337.96726 337.96726 24181.294 24181.294 1500.5839 1500.5839 204000 -8024.3567 -8024.3567 -8110.4598 -8110.4598 333.22787 333.22787 24180.945 24180.945 1395.9167 1395.9167 Loop time of 151.774 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.159 hours/ns, 6.589 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 | 151.23 | 151.23 | 151.23 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097 | 0.097 | 0.097 | 0.0 | 0.06 Output | 0.00016433 | 0.00016433 | 0.00016433 | 0.0 | 0.00 Modify | 0.38364 | 0.38364 | 0.38364 | 0.0 | 0.25 Other | | 0.06127 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205966 ave 205966 max 205966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205966 Ave neighs/atom = 102.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410871914158, Press = 0.101891588052504 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8024.3567 -8024.3567 -8110.4598 -8110.4598 333.22787 333.22787 24180.945 24180.945 1395.9167 1395.9167 205000 -8019.2294 -8019.2294 -8109.7351 -8109.7351 350.26636 350.26636 24199.731 24199.731 64.673184 64.673184 Loop time of 152.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.237 hours/ns, 6.577 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 | 151.51 | 151.51 | 151.51 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097782 | 0.097782 | 0.097782 | 0.0 | 0.06 Output | 0.00016168 | 0.00016168 | 0.00016168 | 0.0 | 0.00 Modify | 0.38512 | 0.38512 | 0.38512 | 0.0 | 0.25 Other | | 0.06044 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206110 ave 206110 max 206110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206110 Ave neighs/atom = 103.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.409971076013, Press = 0.329295994033897 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8019.2294 -8019.2294 -8109.7351 -8109.7351 350.26636 350.26636 24199.731 24199.731 64.673184 64.673184 206000 -8026.2044 -8026.2044 -8112.1169 -8112.1169 332.49009 332.49009 24218.57 24218.57 -2092.7428 -2092.7428 Loop time of 151.765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.157 hours/ns, 6.589 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 | 151.22 | 151.22 | 151.22 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097046 | 0.097046 | 0.097046 | 0.0 | 0.06 Output | 0.00016953 | 0.00016953 | 0.00016953 | 0.0 | 0.00 Modify | 0.3834 | 0.3834 | 0.3834 | 0.0 | 0.25 Other | | 0.06116 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205700 ave 205700 max 205700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205700 Ave neighs/atom = 102.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422145750658, Press = 0.467425727280999 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8026.2044 -8026.2044 -8112.1169 -8112.1169 332.49009 332.49009 24218.57 24218.57 -2092.7428 -2092.7428 207000 -8020.5825 -8020.5825 -8108.1503 -8108.1503 338.89638 338.89638 24242.915 24242.915 -2863.0322 -2863.0322 Loop time of 151.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.955 hours/ns, 6.621 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 | 150.5 | 150.5 | 150.5 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096725 | 0.096725 | 0.096725 | 0.0 | 0.06 Output | 0.00016486 | 0.00016486 | 0.00016486 | 0.0 | 0.00 Modify | 0.38177 | 0.38177 | 0.38177 | 0.0 | 0.25 Other | | 0.06089 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205472 ave 205472 max 205472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205472 Ave neighs/atom = 102.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4285467754, Press = 0.190253532868803 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8020.5825 -8020.5825 -8108.1503 -8108.1503 338.89638 338.89638 24242.915 24242.915 -2863.0322 -2863.0322 208000 -8023.5079 -8023.5079 -8108.4939 -8108.4939 328.90463 328.90463 24235.507 24235.507 -2560.4509 -2560.4509 Loop time of 152.542 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.373 hours/ns, 6.556 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 | 152 | 152 | 152 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097601 | 0.097601 | 0.097601 | 0.0 | 0.06 Output | 0.00016021 | 0.00016021 | 0.00016021 | 0.0 | 0.00 Modify | 0.38572 | 0.38572 | 0.38572 | 0.0 | 0.25 Other | | 0.06141 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204868 ave 204868 max 204868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204868 Ave neighs/atom = 102.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437670027868, Press = -0.0939124725359805 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8023.5079 -8023.5079 -8108.4939 -8108.4939 328.90463 328.90463 24235.507 24235.507 -2560.4509 -2560.4509 209000 -8022.5898 -8022.5898 -8110.0322 -8110.0322 338.41104 338.41104 24221.771 24221.771 -1814.4875 -1814.4875 Loop time of 151.211 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.003 hours/ns, 6.613 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 | 150.67 | 150.67 | 150.67 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097288 | 0.097288 | 0.097288 | 0.0 | 0.06 Output | 0.00016417 | 0.00016417 | 0.00016417 | 0.0 | 0.00 Modify | 0.3837 | 0.3837 | 0.3837 | 0.0 | 0.25 Other | | 0.06109 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204966 ave 204966 max 204966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204966 Ave neighs/atom = 102.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429972448723, Press = -0.233466078316029 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8022.5898 -8022.5898 -8110.0322 -8110.0322 338.41104 338.41104 24221.771 24221.771 -1814.4875 -1814.4875 210000 -8027.8473 -8027.8473 -8112.8414 -8112.8414 328.936 328.936 24196.268 24196.268 -509.1365 -509.1365 Loop time of 148.496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.249 hours/ns, 6.734 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 | 147.96 | 147.96 | 147.96 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09587 | 0.09587 | 0.09587 | 0.0 | 0.06 Output | 0.00016529 | 0.00016529 | 0.00016529 | 0.0 | 0.00 Modify | 0.37506 | 0.37506 | 0.37506 | 0.0 | 0.25 Other | | 0.06075 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205462 ave 205462 max 205462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205462 Ave neighs/atom = 102.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4213167173, Press = -0.323869696378745 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8027.8473 -8027.8473 -8112.8414 -8112.8414 328.936 328.936 24196.268 24196.268 -509.1365 -509.1365 211000 -8024.5557 -8024.5557 -8110.7959 -8110.7959 333.75863 333.75863 24175.014 24175.014 1689.3533 1689.3533 Loop time of 149.37 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.492 hours/ns, 6.695 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.84 | 148.84 | 148.84 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095827 | 0.095827 | 0.095827 | 0.0 | 0.06 Output | 0.00016361 | 0.00016361 | 0.00016361 | 0.0 | 0.00 Modify | 0.37421 | 0.37421 | 0.37421 | 0.0 | 0.25 Other | | 0.05971 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206142 ave 206142 max 206142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206142 Ave neighs/atom = 103.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420004762751, Press = -0.335240077939835 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8024.5557 -8024.5557 -8110.7959 -8110.7959 333.75863 333.75863 24175.014 24175.014 1689.3533 1689.3533 212000 -8023.6262 -8023.6262 -8109.6859 -8109.6859 333.05987 333.05987 24164.243 24164.243 2750.4741 2750.4741 Loop time of 149.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.495 hours/ns, 6.694 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 | 148.85 | 148.85 | 148.85 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096676 | 0.096676 | 0.096676 | 0.0 | 0.06 Output | 0.00016412 | 0.00016412 | 0.00016412 | 0.0 | 0.00 Modify | 0.37649 | 0.37649 | 0.37649 | 0.0 | 0.25 Other | | 0.06009 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206342 ave 206342 max 206342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206342 Ave neighs/atom = 103.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.423746794896, Press = -0.159187723753093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8023.6262 -8023.6262 -8109.6859 -8109.6859 333.05987 333.05987 24164.243 24164.243 2750.4741 2750.4741 213000 -8025.801 -8025.801 -8112.2113 -8112.2113 334.4169 334.4169 24175.497 24175.497 1306.581 1306.581 Loop time of 149.871 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.631 hours/ns, 6.672 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 | 149.34 | 149.34 | 149.34 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096408 | 0.096408 | 0.096408 | 0.0 | 0.06 Output | 0.00030087 | 0.00030087 | 0.00030087 | 0.0 | 0.00 Modify | 0.37828 | 0.37828 | 0.37828 | 0.0 | 0.25 Other | | 0.06035 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206542 ave 206542 max 206542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206542 Ave neighs/atom = 103.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429245982845, Press = 0.0745624042483366 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8025.801 -8025.801 -8112.2113 -8112.2113 334.4169 334.4169 24175.497 24175.497 1306.581 1306.581 214000 -8022.4928 -8022.4928 -8112.3053 -8112.3053 347.58368 347.58368 24195.521 24195.521 -82.711556 -82.711556 Loop time of 151.681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.134 hours/ns, 6.593 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 | 151.14 | 151.14 | 151.14 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0973 | 0.0973 | 0.0973 | 0.0 | 0.06 Output | 0.00016273 | 0.00016273 | 0.00016273 | 0.0 | 0.00 Modify | 0.38372 | 0.38372 | 0.38372 | 0.0 | 0.25 Other | | 0.06078 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206466 ave 206466 max 206466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206466 Ave neighs/atom = 103.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.436865138706, Press = 0.0683114253287878 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8022.4928 -8022.4928 -8112.3053 -8112.3053 347.58368 347.58368 24195.521 24195.521 -82.711556 -82.711556 215000 -8029.2301 -8029.2301 -8114.7736 -8114.7736 331.06229 331.06229 24186.232 24186.232 -282.16606 -282.16606 Loop time of 149.384 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.496 hours/ns, 6.694 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 | 148.85 | 148.85 | 148.85 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096938 | 0.096938 | 0.096938 | 0.0 | 0.06 Output | 0.00016182 | 0.00016182 | 0.00016182 | 0.0 | 0.00 Modify | 0.37787 | 0.37787 | 0.37787 | 0.0 | 0.25 Other | | 0.05995 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206074 ave 206074 max 206074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206074 Ave neighs/atom = 103.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42362580897, Press = 0.154695946245464 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8029.2301 -8029.2301 -8114.7736 -8114.7736 331.06229 331.06229 24186.232 24186.232 -282.16606 -282.16606 216000 -8025.1195 -8025.1195 -8110.1288 -8110.1288 328.99469 328.99469 24210.491 24210.491 -987.28861 -987.28861 Loop time of 151.634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.121 hours/ns, 6.595 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 | 151.1 | 151.1 | 151.1 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096625 | 0.096625 | 0.096625 | 0.0 | 0.06 Output | 0.00016298 | 0.00016298 | 0.00016298 | 0.0 | 0.00 Modify | 0.38069 | 0.38069 | 0.38069 | 0.0 | 0.25 Other | | 0.06053 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206230 ave 206230 max 206230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206230 Ave neighs/atom = 103.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418518770798, Press = 0.245405891312911 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8025.1195 -8025.1195 -8110.1288 -8110.1288 328.99469 328.99469 24210.491 24210.491 -987.28861 -987.28861 217000 -8024.4326 -8024.4326 -8111.7974 -8111.7974 338.11103 338.11103 24243.772 24243.772 -3870.3952 -3870.3952 Loop time of 149.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.526 hours/ns, 6.689 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 | 148.96 | 148.96 | 148.96 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096805 | 0.096805 | 0.096805 | 0.0 | 0.06 Output | 0.00016523 | 0.00016523 | 0.00016523 | 0.0 | 0.00 Modify | 0.37454 | 0.37454 | 0.37454 | 0.0 | 0.25 Other | | 0.06022 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205606 ave 205606 max 205606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205606 Ave neighs/atom = 102.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.409278060692, Press = 0.0953699578487311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8024.4326 -8024.4326 -8111.7974 -8111.7974 338.11103 338.11103 24243.772 24243.772 -3870.3952 -3870.3952 218000 -8027.1498 -8027.1498 -8112.3551 -8112.3551 329.75331 329.75331 24232.42 24232.42 -3297.0553 -3297.0553 Loop time of 152.768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.436 hours/ns, 6.546 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 | 152.22 | 152.22 | 152.22 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097943 | 0.097943 | 0.097943 | 0.0 | 0.06 Output | 0.00016134 | 0.00016134 | 0.00016134 | 0.0 | 0.00 Modify | 0.38715 | 0.38715 | 0.38715 | 0.0 | 0.25 Other | | 0.06117 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204950 ave 204950 max 204950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204950 Ave neighs/atom = 102.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.406207490955, Press = -0.179579398996682 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8027.1498 -8027.1498 -8112.3551 -8112.3551 329.75331 329.75331 24232.42 24232.42 -3297.0553 -3297.0553 219000 -8023.6487 -8023.6487 -8110.7297 -8110.7297 337.01222 337.01222 24209.606 24209.606 -976.57763 -976.57763 Loop time of 151.683 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.134 hours/ns, 6.593 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 | 151.14 | 151.14 | 151.14 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096857 | 0.096857 | 0.096857 | 0.0 | 0.06 Output | 0.00016329 | 0.00016329 | 0.00016329 | 0.0 | 0.00 Modify | 0.38433 | 0.38433 | 0.38433 | 0.0 | 0.25 Other | | 0.06129 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205306 ave 205306 max 205306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205306 Ave neighs/atom = 102.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.388659046017, Press = -0.136941780698493 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8023.6487 -8023.6487 -8110.7297 -8110.7297 337.01222 337.01222 24209.606 24209.606 -976.57763 -976.57763 220000 -8027.4206 -8027.4206 -8112.9433 -8112.9433 330.98166 330.98166 24190.248 24190.248 -5.4508879 -5.4508879 Loop time of 151.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.125 hours/ns, 6.594 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 | 151.11 | 151.11 | 151.11 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096726 | 0.096726 | 0.096726 | 0.0 | 0.06 Output | 0.00016122 | 0.00016122 | 0.00016122 | 0.0 | 0.00 Modify | 0.38363 | 0.38363 | 0.38363 | 0.0 | 0.25 Other | | 0.06091 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205642 ave 205642 max 205642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205642 Ave neighs/atom = 102.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.383081607438, Press = -0.0732670394913132 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8027.4206 -8027.4206 -8112.9433 -8112.9433 330.98166 330.98166 24190.248 24190.248 -5.4508879 -5.4508879 221000 -8026.0552 -8026.0552 -8109.4881 -8109.4881 322.89396 322.89396 24186.562 24186.562 927.6025 927.6025 Loop time of 150.222 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.728 hours/ns, 6.657 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 | 149.68 | 149.68 | 149.68 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096621 | 0.096621 | 0.096621 | 0.0 | 0.06 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.37943 | 0.37943 | 0.37943 | 0.0 | 0.25 Other | | 0.06062 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206288 ave 206288 max 206288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206288 Ave neighs/atom = 103.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373743398043, Press = -0.0772665573507122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8026.0552 -8026.0552 -8109.4881 -8109.4881 322.89396 322.89396 24186.562 24186.562 927.6025 927.6025 222000 -8026.4146 -8026.4146 -8112.8905 -8112.8905 334.67036 334.67036 24186.654 24186.654 337.69013 337.69013 Loop time of 150.781 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.884 hours/ns, 6.632 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 | 150.24 | 150.24 | 150.24 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097418 | 0.097418 | 0.097418 | 0.0 | 0.06 Output | 0.00016385 | 0.00016385 | 0.00016385 | 0.0 | 0.00 Modify | 0.37987 | 0.37987 | 0.37987 | 0.0 | 0.25 Other | | 0.06131 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206014 ave 206014 max 206014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206014 Ave neighs/atom = 103.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377937583884, Press = -0.00253929462989197 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8026.4146 -8026.4146 -8112.8905 -8112.8905 334.67036 334.67036 24186.654 24186.654 337.69013 337.69013 223000 -8020.5748 -8020.5748 -8106.4715 -8106.4715 332.42878 332.42878 24198.393 24198.393 733.35016 733.35016 Loop time of 148.906 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.363 hours/ns, 6.716 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 | 148.38 | 148.38 | 148.38 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095857 | 0.095857 | 0.095857 | 0.0 | 0.06 Output | 0.00016478 | 0.00016478 | 0.00016478 | 0.0 | 0.00 Modify | 0.37188 | 0.37188 | 0.37188 | 0.0 | 0.25 Other | | 0.06016 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206212 ave 206212 max 206212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206212 Ave neighs/atom = 103.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.38426475573, Press = 0.0194284675716017 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8020.5748 -8020.5748 -8106.4715 -8106.4715 332.42878 332.42878 24198.393 24198.393 733.35016 733.35016 224000 -8025.3925 -8025.3925 -8111.5691 -8111.5691 333.51205 333.51205 24183.491 24183.491 833.54129 833.54129 Loop time of 148.94 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.372 hours/ns, 6.714 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 | 148.41 | 148.41 | 148.41 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09507 | 0.09507 | 0.09507 | 0.0 | 0.06 Output | 0.00046422 | 0.00046422 | 0.00046422 | 0.0 | 0.00 Modify | 0.37486 | 0.37486 | 0.37486 | 0.0 | 0.25 Other | | 0.05982 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205634 ave 205634 max 205634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205634 Ave neighs/atom = 102.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.392746579048, Press = 0.105533986723245 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8025.3925 -8025.3925 -8111.5691 -8111.5691 333.51205 333.51205 24183.491 24183.491 833.54129 833.54129 225000 -8023.1497 -8023.1497 -8109.1953 -8109.1953 333.00529 333.00529 24200.732 24200.732 32.564771 32.564771 Loop time of 149.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.592 hours/ns, 6.679 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 | 149.2 | 149.2 | 149.2 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096079 | 0.096079 | 0.096079 | 0.0 | 0.06 Output | 0.00016221 | 0.00016221 | 0.00016221 | 0.0 | 0.00 Modify | 0.3758 | 0.3758 | 0.3758 | 0.0 | 0.25 Other | | 0.06002 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206212 ave 206212 max 206212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206212 Ave neighs/atom = 103.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.403129205429, Press = 0.272926010647847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8023.1497 -8023.1497 -8109.1953 -8109.1953 333.00529 333.00529 24200.732 24200.732 32.564771 32.564771 226000 -8028.2464 -8028.2464 -8111.0527 -8111.0527 320.46883 320.46883 24218.456 24218.456 -1721.4865 -1721.4865 Loop time of 147.861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.072 hours/ns, 6.763 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 | 147.34 | 147.34 | 147.34 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094463 | 0.094463 | 0.094463 | 0.0 | 0.06 Output | 0.00016754 | 0.00016754 | 0.00016754 | 0.0 | 0.00 Modify | 0.36999 | 0.36999 | 0.36999 | 0.0 | 0.25 Other | | 0.05986 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205800 ave 205800 max 205800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205800 Ave neighs/atom = 102.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397208138495, Press = 0.200674897802662 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8028.2464 -8028.2464 -8111.0527 -8111.0527 320.46883 320.46883 24218.456 24218.456 -1721.4865 -1721.4865 227000 -8022.9103 -8022.9103 -8110.699 -8110.699 339.75145 339.75145 24243.941 24243.941 -3722.8576 -3722.8576 Loop time of 148.872 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.353 hours/ns, 6.717 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 | 148.34 | 148.34 | 148.34 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096029 | 0.096029 | 0.096029 | 0.0 | 0.06 Output | 0.00016376 | 0.00016376 | 0.00016376 | 0.0 | 0.00 Modify | 0.3745 | 0.3745 | 0.3745 | 0.0 | 0.25 Other | | 0.0598 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205686 ave 205686 max 205686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205686 Ave neighs/atom = 102.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.393136810361, Press = -0.0464158545817655 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8022.9103 -8022.9103 -8110.699 -8110.699 339.75145 339.75145 24243.941 24243.941 -3722.8576 -3722.8576 228000 -8024.976 -8024.976 -8110.8784 -8110.8784 332.45108 332.45108 24227.395 24227.395 -2521.1325 -2521.1325 Loop time of 149.278 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.466 hours/ns, 6.699 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 | 148.74 | 148.74 | 148.74 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096152 | 0.096152 | 0.096152 | 0.0 | 0.06 Output | 0.00025564 | 0.00025564 | 0.00025564 | 0.0 | 0.00 Modify | 0.37704 | 0.37704 | 0.37704 | 0.0 | 0.25 Other | | 0.06068 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204928 ave 204928 max 204928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204928 Ave neighs/atom = 102.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.39483263635, Press = -0.282799281494412 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8024.976 -8024.976 -8110.8784 -8110.8784 332.45108 332.45108 24227.395 24227.395 -2521.1325 -2521.1325 229000 -8024.5347 -8024.5347 -8112.8957 -8112.8957 341.96624 341.96624 24203.176 24203.176 -910.4612 -910.4612 Loop time of 148.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.294 hours/ns, 6.727 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 | 148.13 | 148.13 | 148.13 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096315 | 0.096315 | 0.096315 | 0.0 | 0.06 Output | 0.0002053 | 0.0002053 | 0.0002053 | 0.0 | 0.00 Modify | 0.37488 | 0.37488 | 0.37488 | 0.0 | 0.25 Other | | 0.05998 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205312 ave 205312 max 205312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205312 Ave neighs/atom = 102.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.389372682233, Press = -0.281966341227055 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8024.5347 -8024.5347 -8112.8957 -8112.8957 341.96624 341.96624 24203.176 24203.176 -910.4612 -910.4612 230000 -8027.1928 -8027.1928 -8111.0834 -8111.0834 324.66527 324.66527 24176.599 24176.599 1512.1478 1512.1478 Loop time of 152.193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.276 hours/ns, 6.571 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 | 151.65 | 151.65 | 151.65 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099037 | 0.099037 | 0.099037 | 0.0 | 0.07 Output | 0.00020567 | 0.00020567 | 0.00020567 | 0.0 | 0.00 Modify | 0.38563 | 0.38563 | 0.38563 | 0.0 | 0.25 Other | | 0.06112 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205874 ave 205874 max 205874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205874 Ave neighs/atom = 102.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.389112649451, Press = -0.230168065875718 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8027.1928 -8027.1928 -8111.0834 -8111.0834 324.66527 324.66527 24176.599 24176.599 1512.1478 1512.1478 231000 -8023.6889 -8023.6889 -8113.5966 -8113.5966 347.95217 347.95217 24157.307 24157.307 2717.3116 2717.3116 Loop time of 150.087 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.691 hours/ns, 6.663 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 | 149.55 | 149.55 | 149.55 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096933 | 0.096933 | 0.096933 | 0.0 | 0.06 Output | 0.00016276 | 0.00016276 | 0.00016276 | 0.0 | 0.00 Modify | 0.37817 | 0.37817 | 0.37817 | 0.0 | 0.25 Other | | 0.0595 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206512 ave 206512 max 206512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206512 Ave neighs/atom = 103.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382084862045, Press = -0.134474565814733 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8023.6889 -8023.6889 -8113.5966 -8113.5966 347.95217 347.95217 24157.307 24157.307 2717.3116 2717.3116 232000 -8026.9974 -8026.9974 -8112.7038 -8112.7038 331.69273 331.69273 24125.598 24125.598 5131.4223 5131.4223 Loop time of 151.862 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.184 hours/ns, 6.585 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 | 151.32 | 151.32 | 151.32 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097496 | 0.097496 | 0.097496 | 0.0 | 0.06 Output | 0.00016484 | 0.00016484 | 0.00016484 | 0.0 | 0.00 Modify | 0.38126 | 0.38126 | 0.38126 | 0.0 | 0.25 Other | | 0.06061 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206756 ave 206756 max 206756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206756 Ave neighs/atom = 103.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37275889252, Press = 0.284093739463062 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -8026.9974 -8026.9974 -8112.7038 -8112.7038 331.69273 331.69273 24125.598 24125.598 5131.4223 5131.4223 233000 -8021.9276 -8021.9276 -8108.4713 -8108.4713 334.93283 334.93283 24186.508 24186.508 1290.2722 1290.2722 Loop time of 152.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.565 ns/day, 42.469 hours/ns, 6.541 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 | 152.34 | 152.34 | 152.34 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097555 | 0.097555 | 0.097555 | 0.0 | 0.06 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.38846 | 0.38846 | 0.38846 | 0.0 | 0.25 Other | | 0.06064 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207454 ave 207454 max 207454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207454 Ave neighs/atom = 103.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.371712355278, Press = 0.339175385014605 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -8021.9276 -8021.9276 -8108.4713 -8108.4713 334.93283 334.93283 24186.508 24186.508 1290.2722 1290.2722 234000 -8027.264 -8027.264 -8109.5103 -8109.5103 318.30143 318.30143 24202.004 24202.004 -496.10519 -496.10519 Loop time of 151.032 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.953 hours/ns, 6.621 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 | 150.49 | 150.49 | 150.49 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097436 | 0.097436 | 0.097436 | 0.0 | 0.06 Output | 0.00016352 | 0.00016352 | 0.00016352 | 0.0 | 0.00 Modify | 0.38483 | 0.38483 | 0.38483 | 0.0 | 0.25 Other | | 0.06048 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205924 ave 205924 max 205924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205924 Ave neighs/atom = 102.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381204711892, Press = 0.207183784434783 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -8027.264 -8027.264 -8109.5103 -8109.5103 318.30143 318.30143 24202.004 24202.004 -496.10519 -496.10519 235000 -8025.477 -8025.477 -8110.4314 -8110.4314 328.78246 328.78246 24217.001 24217.001 -1797.0716 -1797.0716 Loop time of 150.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.677 hours/ns, 6.665 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 | 149.5 | 149.5 | 149.5 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095747 | 0.095747 | 0.095747 | 0.0 | 0.06 Output | 0.00016344 | 0.00016344 | 0.00016344 | 0.0 | 0.00 Modify | 0.3804 | 0.3804 | 0.3804 | 0.0 | 0.25 Other | | 0.0606 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205528 ave 205528 max 205528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205528 Ave neighs/atom = 102.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377857970442, Press = 0.0269643019973428 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -8025.477 -8025.477 -8110.4314 -8110.4314 328.78246 328.78246 24217.001 24217.001 -1797.0716 -1797.0716 236000 -8026.0784 -8026.0784 -8112.0181 -8112.0181 332.59562 332.59562 24221.208 24221.208 -2402.3058 -2402.3058 Loop time of 151.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.191 hours/ns, 6.584 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 | 151.34 | 151.34 | 151.34 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09754 | 0.09754 | 0.09754 | 0.0 | 0.06 Output | 0.00016173 | 0.00016173 | 0.00016173 | 0.0 | 0.00 Modify | 0.38611 | 0.38611 | 0.38611 | 0.0 | 0.25 Other | | 0.0611 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205462 ave 205462 max 205462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205462 Ave neighs/atom = 102.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.374360759745, Press = -0.0919470713337472 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -8026.0784 -8026.0784 -8112.0181 -8112.0181 332.59562 332.59562 24221.208 24221.208 -2402.3058 -2402.3058 237000 -8023.8166 -8023.8166 -8110.7133 -8110.7133 336.29904 336.29904 24233.786 24233.786 -2812.3967 -2812.3967 Loop time of 150.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.717 hours/ns, 6.659 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 | 149.64 | 149.64 | 149.64 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096964 | 0.096964 | 0.096964 | 0.0 | 0.06 Output | 0.00016068 | 0.00016068 | 0.00016068 | 0.0 | 0.00 Modify | 0.38104 | 0.38104 | 0.38104 | 0.0 | 0.25 Other | | 0.0606 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205206 ave 205206 max 205206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205206 Ave neighs/atom = 102.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37885565695, Press = -0.572433857143811 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -8023.8166 -8023.8166 -8110.7133 -8110.7133 336.29904 336.29904 24233.786 24233.786 -2812.3967 -2812.3967 238000 -8026.3524 -8026.3524 -8110.511 -8110.511 325.70268 325.70268 24189.518 24189.518 423.7113 423.7113 Loop time of 149.185 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.440 hours/ns, 6.703 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 | 148.65 | 148.65 | 148.65 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095871 | 0.095871 | 0.095871 | 0.0 | 0.06 Output | 0.0001642 | 0.0001642 | 0.0001642 | 0.0 | 0.00 Modify | 0.37534 | 0.37534 | 0.37534 | 0.0 | 0.25 Other | | 0.06026 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204964 ave 204964 max 204964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204964 Ave neighs/atom = 102.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376812237893, Press = -0.41105785672282 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -8026.3524 -8026.3524 -8110.511 -8110.511 325.70268 325.70268 24189.518 24189.518 423.7113 423.7113 239000 -8024.2781 -8024.2781 -8111.1362 -8111.1362 336.14988 336.14988 24180.688 24180.688 1252.5994 1252.5994 Loop time of 151.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.102 hours/ns, 6.598 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 | 151.03 | 151.03 | 151.03 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09705 | 0.09705 | 0.09705 | 0.0 | 0.06 Output | 0.00020849 | 0.00020849 | 0.00020849 | 0.0 | 0.00 Modify | 0.38284 | 0.38284 | 0.38284 | 0.0 | 0.25 Other | | 0.06052 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206064 ave 206064 max 206064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206064 Ave neighs/atom = 103.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359077360081, Press = -0.178050010935288 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -8024.2781 -8024.2781 -8111.1362 -8111.1362 336.14988 336.14988 24180.688 24180.688 1252.5994 1252.5994 240000 -8026.8476 -8026.8476 -8109.4221 -8109.4221 319.57199 319.57199 24160.574 24160.574 3005.3268 3005.3268 Loop time of 148.811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.336 hours/ns, 6.720 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 | 148.28 | 148.28 | 148.28 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095206 | 0.095206 | 0.095206 | 0.0 | 0.06 Output | 0.00016435 | 0.00016435 | 0.00016435 | 0.0 | 0.00 Modify | 0.37348 | 0.37348 | 0.37348 | 0.0 | 0.25 Other | | 0.05994 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206278 ave 206278 max 206278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206278 Ave neighs/atom = 103.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.356438708994, Press = -0.0150663246168612 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -8026.8476 -8026.8476 -8109.4221 -8109.4221 319.57199 319.57199 24160.574 24160.574 3005.3268 3005.3268 241000 -8021.2096 -8021.2096 -8107.348 -8107.348 333.36431 333.36431 24167.45 24167.45 2964.8042 2964.8042 Loop time of 148.647 on 1 procs for 1000 steps with 2000 atoms Performance: 0.581 ns/day, 41.291 hours/ns, 6.727 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 | 148.12 | 148.12 | 148.12 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095884 | 0.095884 | 0.095884 | 0.0 | 0.06 Output | 0.00028587 | 0.00028587 | 0.00028587 | 0.0 | 0.00 Modify | 0.37372 | 0.37372 | 0.37372 | 0.0 | 0.25 Other | | 0.05969 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206806 ave 206806 max 206806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206806 Ave neighs/atom = 103.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.367491191923, Press = 0.21731967624219 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -8021.2096 -8021.2096 -8107.348 -8107.348 333.36431 333.36431 24167.45 24167.45 2964.8042 2964.8042 242000 -8025.7965 -8025.7965 -8111.4988 -8111.4988 331.6767 331.6767 24182.75 24182.75 800.67989 800.67989 Loop time of 150.727 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.869 hours/ns, 6.634 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 | 150.19 | 150.19 | 150.19 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096237 | 0.096237 | 0.096237 | 0.0 | 0.06 Output | 0.00016316 | 0.00016316 | 0.00016316 | 0.0 | 0.00 Modify | 0.3807 | 0.3807 | 0.3807 | 0.0 | 0.25 Other | | 0.06055 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206348 ave 206348 max 206348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206348 Ave neighs/atom = 103.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.367254965812, Press = 0.354611800909175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -8025.7965 -8025.7965 -8111.4988 -8111.4988 331.6767 331.6767 24182.75 24182.75 800.67989 800.67989 243000 -8028.7189 -8028.7189 -8112.8599 -8112.8599 325.63451 325.63451 24196.993 24196.993 -798.08344 -798.08344 Loop time of 149.726 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.591 hours/ns, 6.679 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 | 149.19 | 149.19 | 149.19 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096653 | 0.096653 | 0.096653 | 0.0 | 0.06 Output | 0.00016498 | 0.00016498 | 0.00016498 | 0.0 | 0.00 Modify | 0.3783 | 0.3783 | 0.3783 | 0.0 | 0.25 Other | | 0.06046 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206186 ave 206186 max 206186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206186 Ave neighs/atom = 103.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361730216601, Press = 0.18498997814005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -8028.7189 -8028.7189 -8112.8599 -8112.8599 325.63451 325.63451 24196.993 24196.993 -798.08344 -798.08344 244000 -8023.1415 -8023.1415 -8108.2753 -8108.2753 329.4764 329.4764 24214.077 24214.077 -1035.6526 -1035.6526 Loop time of 149.026 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.396 hours/ns, 6.710 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 | 148.5 | 148.5 | 148.5 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095987 | 0.095987 | 0.095987 | 0.0 | 0.06 Output | 0.00016829 | 0.00016829 | 0.00016829 | 0.0 | 0.00 Modify | 0.37302 | 0.37302 | 0.37302 | 0.0 | 0.25 Other | | 0.06013 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206218 ave 206218 max 206218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206218 Ave neighs/atom = 103.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.352269319099, Press = 0.1091104193678 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -8023.1415 -8023.1415 -8108.2753 -8108.2753 329.4764 329.4764 24214.077 24214.077 -1035.6526 -1035.6526 245000 -8026.904 -8026.904 -8111.7586 -8111.7586 328.39581 328.39581 24202.723 24202.723 -1074.6431 -1074.6431 Loop time of 147.546 on 1 procs for 1000 steps with 2000 atoms Performance: 0.586 ns/day, 40.985 hours/ns, 6.778 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 | 147.02 | 147.02 | 147.02 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095286 | 0.095286 | 0.095286 | 0.0 | 0.06 Output | 0.00016326 | 0.00016326 | 0.00016326 | 0.0 | 0.00 Modify | 0.37265 | 0.37265 | 0.37265 | 0.0 | 0.25 Other | | 0.05962 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205290 ave 205290 max 205290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205290 Ave neighs/atom = 102.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.355256465771, Press = -0.0319419816962795 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -8026.904 -8026.904 -8111.7586 -8111.7586 328.39581 328.39581 24202.723 24202.723 -1074.6431 -1074.6431 246000 -8025.9177 -8025.9177 -8109.9725 -8109.9725 325.30102 325.30102 24194.545 24194.545 64.957817 64.957817 Loop time of 151.374 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.048 hours/ns, 6.606 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 | 150.83 | 150.83 | 150.83 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097586 | 0.097586 | 0.097586 | 0.0 | 0.06 Output | 0.00016413 | 0.00016413 | 0.00016413 | 0.0 | 0.00 Modify | 0.38224 | 0.38224 | 0.38224 | 0.0 | 0.25 Other | | 0.06082 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206024 ave 206024 max 206024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206024 Ave neighs/atom = 103.012 Neighbor list builds = 0 Dangerous builds = 0 24196.9483551248 LAMMPS calculation completed