LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.1651998 3.1651998 3.1651998 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.651998 31.651998 31.651998) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.651998 31.651998 31.651998) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 31710.5223164227 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_645806019892_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17729.419 -17729.419 -17799.999 -17799.999 273.15 273.15 31710.522 31710.522 2377.4633 2377.4633 1000 -17659.966 -17659.966 -17728.064 -17728.064 263.54747 263.54747 31853.932 31853.932 3073.6883 3073.6883 Loop time of 24.5147 on 1 procs for 1000 steps with 2000 atoms Performance: 3.524 ns/day, 6.810 hours/ns, 40.792 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 | 24.008 | 24.008 | 24.008 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085392 | 0.085392 | 0.085392 | 0.0 | 0.35 Output | 0.00049494 | 0.00049494 | 0.00049494 | 0.0 | 0.00 Modify | 0.35582 | 0.35582 | 0.35582 | 0.0 | 1.45 Other | | 0.06536 | | | 0.27 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17659.966 -17659.966 -17728.064 -17728.064 263.54747 263.54747 31853.932 31853.932 3073.6883 3073.6883 2000 -17657.318 -17657.318 -17729.95 -17729.95 281.09159 281.09159 31864.138 31864.138 1215.6593 1215.6593 Loop time of 23.6877 on 1 procs for 1000 steps with 2000 atoms Performance: 3.647 ns/day, 6.580 hours/ns, 42.216 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 | 23.246 | 23.246 | 23.246 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075322 | 0.075322 | 0.075322 | 0.0 | 0.32 Output | 0.00021686 | 0.00021686 | 0.00021686 | 0.0 | 0.00 Modify | 0.31653 | 0.31653 | 0.31653 | 0.0 | 1.34 Other | | 0.04971 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224144.0 ave 224144 max 224144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224144 Ave neighs/atom = 112.07200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17657.318 -17657.318 -17729.95 -17729.95 281.09159 281.09159 31864.138 31864.138 1215.6593 1215.6593 3000 -17661.761 -17661.761 -17730.612 -17730.612 266.46328 266.46328 31849.649 31849.649 2423.1833 2423.1833 Loop time of 24.2698 on 1 procs for 1000 steps with 2000 atoms Performance: 3.560 ns/day, 6.742 hours/ns, 41.203 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 | 23.801 | 23.801 | 23.801 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079897 | 0.079897 | 0.079897 | 0.0 | 0.33 Output | 0.00021555 | 0.00021555 | 0.00021555 | 0.0 | 0.00 Modify | 0.33125 | 0.33125 | 0.33125 | 0.0 | 1.36 Other | | 0.05793 | | | 0.24 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224116.0 ave 224116 max 224116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224116 Ave neighs/atom = 112.05800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17641.553 -17641.553 -17719.91 -17719.91 303.2507 303.2507 31862.997 31862.997 3888.258 3888.258 4000 -17636.692 -17636.692 -17718.661 -17718.661 317.22877 317.22877 31895.871 31895.871 1387.7458 1387.7458 Loop time of 23.122 on 1 procs for 1000 steps with 2000 atoms Performance: 3.737 ns/day, 6.423 hours/ns, 43.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.728 | 22.728 | 22.728 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068059 | 0.068059 | 0.068059 | 0.0 | 0.29 Output | 0.00014002 | 0.00014002 | 0.00014002 | 0.0 | 0.00 Modify | 0.28672 | 0.28672 | 0.28672 | 0.0 | 1.24 Other | | 0.03914 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224224.0 ave 224224 max 224224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224224 Ave neighs/atom = 112.11200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17636.692 -17636.692 -17718.661 -17718.661 317.22877 317.22877 31895.871 31895.871 1387.7458 1387.7458 5000 -17641.024 -17641.024 -17718.216 -17718.216 298.74071 298.74071 31905.876 31905.876 -24.017259 -24.017259 Loop time of 23.1342 on 1 procs for 1000 steps with 2000 atoms Performance: 3.735 ns/day, 6.426 hours/ns, 43.226 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 | 22.739 | 22.739 | 22.739 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068065 | 0.068065 | 0.068065 | 0.0 | 0.29 Output | 0.00014004 | 0.00014004 | 0.00014004 | 0.0 | 0.00 Modify | 0.28837 | 0.28837 | 0.28837 | 0.0 | 1.25 Other | | 0.03906 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224232.0 ave 224232 max 224232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224232 Ave neighs/atom = 112.11600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.446990567977, Press = 312.852504722031 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17641.024 -17641.024 -17718.216 -17718.216 298.74071 298.74071 31905.876 31905.876 -24.017259 -24.017259 6000 -17638.49 -17638.49 -17720.141 -17720.141 315.99757 315.99757 31890.605 31890.605 892.16232 892.16232 Loop time of 23.1525 on 1 procs for 1000 steps with 2000 atoms Performance: 3.732 ns/day, 6.431 hours/ns, 43.192 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 | 22.75 | 22.75 | 22.75 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067817 | 0.067817 | 0.067817 | 0.0 | 0.29 Output | 9.821e-05 | 9.821e-05 | 9.821e-05 | 0.0 | 0.00 Modify | 0.29608 | 0.29608 | 0.29608 | 0.0 | 1.28 Other | | 0.03889 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224174.0 ave 224174 max 224174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224174 Ave neighs/atom = 112.08700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.720886685456, Press = 13.5957875376182 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17638.49 -17638.49 -17720.141 -17720.141 315.99757 315.99757 31890.605 31890.605 892.16232 892.16232 7000 -17638.629 -17638.629 -17720.546 -17720.546 317.02601 317.02601 31906.252 31906.252 22.691843 22.691843 Loop time of 23.1614 on 1 procs for 1000 steps with 2000 atoms Performance: 3.730 ns/day, 6.434 hours/ns, 43.175 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 | 22.758 | 22.758 | 22.758 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067986 | 0.067986 | 0.067986 | 0.0 | 0.29 Output | 0.00012658 | 0.00012658 | 0.00012658 | 0.0 | 0.00 Modify | 0.29628 | 0.29628 | 0.29628 | 0.0 | 1.28 Other | | 0.03893 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224178.0 ave 224178 max 224178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224178 Ave neighs/atom = 112.08900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.289279491148, Press = 7.70947730867034 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17638.629 -17638.629 -17720.546 -17720.546 317.02601 317.02601 31906.252 31906.252 22.691843 22.691843 8000 -17636.496 -17636.496 -17716.111 -17716.111 308.11773 308.11773 31883.054 31883.054 2867.5637 2867.5637 Loop time of 23.1351 on 1 procs for 1000 steps with 2000 atoms Performance: 3.735 ns/day, 6.426 hours/ns, 43.224 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 | 22.732 | 22.732 | 22.732 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067802 | 0.067802 | 0.067802 | 0.0 | 0.29 Output | 9.4487e-05 | 9.4487e-05 | 9.4487e-05 | 0.0 | 0.00 Modify | 0.29589 | 0.29589 | 0.29589 | 0.0 | 1.28 Other | | 0.03885 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224148.0 ave 224148 max 224148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224148 Ave neighs/atom = 112.07400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.795014958649, Press = 25.5447740923591 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17636.496 -17636.496 -17716.111 -17716.111 308.11773 308.11773 31883.054 31883.054 2867.5637 2867.5637 9000 -17638.274 -17638.274 -17720.195 -17720.195 317.04218 317.04218 31947.879 31947.879 -4073.7978 -4073.7978 Loop time of 23.1458 on 1 procs for 1000 steps with 2000 atoms Performance: 3.733 ns/day, 6.429 hours/ns, 43.204 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 | 22.744 | 22.744 | 22.744 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067813 | 0.067813 | 0.067813 | 0.0 | 0.29 Output | 9.7288e-05 | 9.7288e-05 | 9.7288e-05 | 0.0 | 0.00 Modify | 0.29534 | 0.29534 | 0.29534 | 0.0 | 1.28 Other | | 0.0387 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224260.0 ave 224260 max 224260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224260 Ave neighs/atom = 112.13000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.174945301338, Press = 8.12299541521376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17638.274 -17638.274 -17720.195 -17720.195 317.04218 317.04218 31947.879 31947.879 -4073.7978 -4073.7978 10000 -17635.057 -17635.057 -17716.243 -17716.243 314.19533 314.19533 31917.408 31917.408 -447.12326 -447.12326 Loop time of 23.1298 on 1 procs for 1000 steps with 2000 atoms Performance: 3.735 ns/day, 6.425 hours/ns, 43.234 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 | 22.727 | 22.727 | 22.727 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068065 | 0.068065 | 0.068065 | 0.0 | 0.29 Output | 0.00014182 | 0.00014182 | 0.00014182 | 0.0 | 0.00 Modify | 0.29597 | 0.29597 | 0.29597 | 0.0 | 1.28 Other | | 0.03887 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224148.0 ave 224148 max 224148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224148 Ave neighs/atom = 112.07400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.65927568361, Press = 2.87932150837646 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17635.057 -17635.057 -17716.243 -17716.243 314.19533 314.19533 31917.408 31917.408 -447.12326 -447.12326 11000 -17640.176 -17640.176 -17719.46 -17719.46 306.83997 306.83997 31891.969 31891.969 1278.1853 1278.1853 Loop time of 23.1543 on 1 procs for 1000 steps with 2000 atoms Performance: 3.731 ns/day, 6.432 hours/ns, 43.189 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 | 22.752 | 22.752 | 22.752 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068076 | 0.068076 | 0.068076 | 0.0 | 0.29 Output | 9.3497e-05 | 9.3497e-05 | 9.3497e-05 | 0.0 | 0.00 Modify | 0.29558 | 0.29558 | 0.29558 | 0.0 | 1.28 Other | | 0.0388 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224214.0 ave 224214 max 224214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224214 Ave neighs/atom = 112.10700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.77715542799, Press = 1.96551221574652 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17640.176 -17640.176 -17719.46 -17719.46 306.83997 306.83997 31891.969 31891.969 1278.1853 1278.1853 12000 -17638.095 -17638.095 -17720.25 -17720.25 317.94962 317.94962 31853.554 31853.554 5331.4126 5331.4126 Loop time of 23.1263 on 1 procs for 1000 steps with 2000 atoms Performance: 3.736 ns/day, 6.424 hours/ns, 43.241 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.724 | 22.724 | 22.724 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067686 | 0.067686 | 0.067686 | 0.0 | 0.29 Output | 9.3013e-05 | 9.3013e-05 | 9.3013e-05 | 0.0 | 0.00 Modify | 0.29577 | 0.29577 | 0.29577 | 0.0 | 1.28 Other | | 0.03891 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224202.0 ave 224202 max 224202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224202 Ave neighs/atom = 112.10100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.819534698138, Press = 12.60899710749 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17638.095 -17638.095 -17720.25 -17720.25 317.94962 317.94962 31853.554 31853.554 5331.4126 5331.4126 13000 -17637.943 -17637.943 -17720.295 -17720.295 318.70801 318.70801 31914.995 31914.995 -808.20814 -808.20814 Loop time of 20.841 on 1 procs for 1000 steps with 2000 atoms Performance: 4.146 ns/day, 5.789 hours/ns, 47.982 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 | 20.473 | 20.473 | 20.473 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061302 | 0.061302 | 0.061302 | 0.0 | 0.29 Output | 9.8444e-05 | 9.8444e-05 | 9.8444e-05 | 0.0 | 0.00 Modify | 0.27051 | 0.27051 | 0.27051 | 0.0 | 1.30 Other | | 0.0361 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224156.0 ave 224156 max 224156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224156 Ave neighs/atom = 112.07800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.835422911135, Press = 7.7223825014748 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17637.943 -17637.943 -17720.295 -17720.295 318.70801 318.70801 31914.995 31914.995 -808.20814 -808.20814 14000 -17636.745 -17636.745 -17718.428 -17718.428 316.12436 316.12436 31917.815 31917.815 -449.52031 -449.52031 Loop time of 23.1548 on 1 procs for 1000 steps with 2000 atoms Performance: 3.731 ns/day, 6.432 hours/ns, 43.188 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 | 22.754 | 22.754 | 22.754 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067761 | 0.067761 | 0.067761 | 0.0 | 0.29 Output | 9.3248e-05 | 9.3248e-05 | 9.3248e-05 | 0.0 | 0.00 Modify | 0.29433 | 0.29433 | 0.29433 | 0.0 | 1.27 Other | | 0.0385 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224164.0 ave 224164 max 224164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224164 Ave neighs/atom = 112.08200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.981341580885, Press = -3.15920434037611 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17636.745 -17636.745 -17718.428 -17718.428 316.12436 316.12436 31917.815 31917.815 -449.52031 -449.52031 15000 -17638.318 -17638.318 -17719.156 -17719.156 312.85407 312.85407 31873.625 31873.625 3503.361 3503.361 Loop timeoop time of 22.8084 on 1 procs for 1000 steps with 2000 atoms Performance: 3.788 ns/day, 6.336 hours/ns, 43.844 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 | 22.405 | 22.405 | 22.405 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067817 | 0.067817 | 0.067817 | 0.0 | 0.30 Output | 0.00015399 | 0.00015399 | 0.00015399 | 0.0 | 0.00 Modify | 0.29588 | 0.29588 | 0.29588 | 0.0 | 1.30 Other | | 0.03952 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224130.0 ave 224130 max 224130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224130 Ave neighs/atom = 112.06500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.796798957642, Press = 0.698492399163341 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17658.56 -17658.56 -17729.897 -17729.897 276.07963 276.07963 31877.004 31877.004 57.733598 57.733598 16000 -17659.339 -17659.339 -17729.631 -17729.631 272.03534 272.03534 31869.603 31869.603 928.71262 928.71262 Loop time of 22.8317 on 1 procs for 1000 steps with 2000 atoms Performance: 3.784 ns/day, 6.342 hours/ns, 43.799 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 | 22.429 | 22.429 | 22.429 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067985 | 0.067985 | 0.067985 | 0.0 | 0.30 Output | 0.00011743 | 0.00011743 | 0.00011743 | 0.0 | 0.00 Modify | 0.2953 | 0.2953 | 0.2953 | 0.0 | 1.29 Other | | 0.03921 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224088.0 ave 224088 max 224088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224088 Ave neighs/atom = 112.04400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.67533152998, Press = -2.44122883887692 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17659.339 -17659.339 -17729.631 -17729.631 272.03534 272.03534 31869.603 31869.603 928.71262 928.71262 17000 -17661.364 -17661.364 -17731.586 -17731.586 271.76381 271.76381 31877.399 31877.399 -371.58903 -371.58903 Loop time of 22.7371 on 1 procs for 1000 steps with 2000 atoms Performance: 3.800 ns/day, 6.316 hours/ns, 43.981 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 | 22.335 | 22.335 | 22.335 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067352 | 0.067352 | 0.067352 | 0.0 | 0.30 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.2954 | 0.2954 | 0.2954 | 0.0 | 1.30 Other | | 0.03895 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224120.0 ave 224120 max 224120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224120 Ave neighs/atom = 112.06000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.728896112647, Press = -4.31026382942834 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17661.364 -17661.364 -17731.586 -17731.586 271.76381 271.76381 31877.399 31877.399 -371.58903 -371.58903 18000 -17658.062 -17658.062 -17729.728 -17729.728 277.35478 277.35478 31859.893 31859.893 1679.2897 1679.2897 Loop time of 22.6879 on 1 procs for 1000 steps with 2000 atoms Performance: 3.808 ns/day, 6.302 hours/ns, 44.076 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 | 22.286 | 22.286 | 22.286 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067378 | 0.067378 | 0.067378 | 0.0 | 0.30 Output | 0.00016263 | 0.00016263 | 0.00016263 | 0.0 | 0.00 Modify | 0.29474 | 0.29474 | 0.29474 | 0.0 | 1.30 Other | | 0.03936 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224114.0 ave 224114 max 224114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224114 Ave neighs/atom = 112.05700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.79190548078, Press = -1.43531311992179 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17658.062 -17658.062 -17729.728 -17729.728 277.35478 277.35478 31859.893 31859.893 1679.2897 1679.2897 19000 -17656.847 -17656.847 -17729.848 -17729.848 282.52346 282.52346 31870.009 31870.009 778.86748 778.86748 Loop time of 22.6547 on 1 procs for 1000 steps with 2000 atoms Performance: 3.814 ns/day, 6.293 hours/ns, 44.141 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 | 22.253 | 22.253 | 22.253 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067233 | 0.067233 | 0.067233 | 0.0 | 0.30 Output | 0.00010553 | 0.00010553 | 0.00010553 | 0.0 | 0.00 Modify | 0.29488 | 0.29488 | 0.29488 | 0.0 | 1.30 Other | | 0.03915 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224136.0 ave 224136 max 224136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224136 Ave neighs/atom = 112.06800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.754892372129, Press = -2.30202583520516 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17656.847 -17656.847 -17729.848 -17729.848 282.52346 282.52346 31870.009 31870.009 778.86748 778.86748 20000 -17660.04 -17660.04 -17730.007 -17730.007 270.77999 270.77999 31829.435 31829.435 4400.2994 4400.2994 Loop time of 22.6951 on 1 procs for 1000 steps with 2000 atoms Performance: 3.807 ns/day, 6.304 hours/ns, 44.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.294 | 22.294 | 22.294 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067479 | 0.067479 | 0.067479 | 0.0 | 0.30 Output | 0.00010725 | 0.00010725 | 0.00010725 | 0.0 | 0.00 Modify | 0.295 | 0.295 | 0.295 | 0.0 | 1.30 Other | | 0.03897 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224116.0 ave 224116 max 224116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224116 Ave neighs/atom = 112.05800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878299017998, Press = -0.528571962809724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17660.04 -17660.04 -17730.007 -17730.007 270.77999 270.77999 31829.435 31829.435 4400.2994 4400.2994 21000 -17656.3 -17656.3 -17728.98 -17728.98 281.27855 281.27855 31870.841 31870.841 1051.6757 1051.6757 Loop time of 22.6779 on 1 procs for 1000 steps with 2000 atoms Performance: 3.810 ns/day, 6.299 hours/ns, 44.096 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 | 22.277 | 22.277 | 22.277 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067259 | 0.067259 | 0.067259 | 0.0 | 0.30 Output | 0.00015661 | 0.00015661 | 0.00015661 | 0.0 | 0.00 Modify | 0.29452 | 0.29452 | 0.29452 | 0.0 | 1.30 Other | | 0.03914 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224138.0 ave 224138 max 224138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224138 Ave neighs/atom = 112.06900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.008244692638, Press = -3.12284878127938 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17656.3 -17656.3 -17728.98 -17728.98 281.27855 281.27855 31870.841 31870.841 1051.6757 1051.6757 22000 -17658.676 -17658.676 -17728.652 -17728.652 270.81285 270.81285 31837.981 31837.981 4311.4681 4311.4681 Loop time of 22.6625 on 1 procs for 1000 steps with 2000 atoms Performance: 3.812 ns/day, 6.295 hours/ns, 44.126 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 | 22.261 | 22.261 | 22.261 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06749 | 0.06749 | 0.06749 | 0.0 | 0.30 Output | 0.00010654 | 0.00010654 | 0.00010654 | 0.0 | 0.00 Modify | 0.29467 | 0.29467 | 0.29467 | 0.0 | 1.30 Other | | 0.03918 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224150.0 ave 224150 max 224150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224150 Ave neighs/atom = 112.07500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.97315949358, Press = -0.849342082323355 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17658.676 -17658.676 -17728.652 -17728.652 270.81285 270.81285 31837.981 31837.981 4311.4681 4311.4681 23000 -17662.89 -17662.89 -17731.325 -17731.325 264.85054 264.85054 31856.436 31856.436 1373.9561 1373.9561 Loop time of 22.7 on 1 procs for 1000 steps with 2000 atoms Performance: 3.806 ns/day, 6.306 hours/ns, 44.053 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 | 22.299 | 22.299 | 22.299 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067053 | 0.067053 | 0.067053 | 0.0 | 0.30 Output | 0.00015331 | 0.00015331 | 0.00015331 | 0.0 | 0.00 Modify | 0.29511 | 0.29511 | 0.29511 | 0.0 | 1.30 Other | | 0.03899 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224174.0 ave 224174 max 224174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224174 Ave neighs/atom = 112.08700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.933243811108, Press = -1.41022009286133 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17662.89 -17662.89 -17731.325 -17731.325 264.85054 264.85054 31856.436 31856.436 1373.9561 1373.9561 24000 -17658.832 -17658.832 -17728.395 -17728.395 269.216 269.216 31877.907 31877.907 698.44198 698.44198 Loop time of 22.6815 on 1 procs for 1000 steps with 2000 atoms Performance: 3.809 ns/day, 6.300 hours/ns, 44.089 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 | 22.28 | 22.28 | 22.28 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067789 | 0.067789 | 0.067789 | 0.0 | 0.30 Output | 0.00011654 | 0.00011654 | 0.00011654 | 0.0 | 0.00 Modify | 0.29495 | 0.29495 | 0.29495 | 0.0 | 1.30 Other | | 0.03913 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224112.0 ave 224112 max 224112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224112 Ave neighs/atom = 112.05600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.835459614976, Press = -3.42978903626086 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17658.832 -17658.832 -17728.395 -17728.395 269.216 269.216 31877.907 31877.907 698.44198 698.44198 25000 -17663.718 -17663.718 -17733.371 -17733.371 269.5681 269.5681 31885.166 31885.166 -1514.4998 -1514.4998 Loop time of 22.6835 on 1 procs for 1000 steps with 2000 atoms Performance: 3.809 ns/day, 6.301 hours/ns, 44.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.282 | 22.282 | 22.282 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067369 | 0.067369 | 0.067369 | 0.0 | 0.30 Output | 0.00010684 | 0.00010684 | 0.00010684 | 0.0 | 0.00 Modify | 0.29526 | 0.29526 | 0.29526 | 0.0 | 1.30 Other | | 0.03913 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224122.0 ave 224122 max 224122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224122 Ave neighs/atom = 112.06100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.758041415549, Press = -2.47190805827828 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17663.718 -17663.718 -17733.371 -17733.371 269.5681 269.5681 31885.166 31885.166 -1514.4998 -1514.4998 26000 -17658.39 -17658.39 -17727.885 -17727.885 268.9542 268.9542 31910.717 31910.717 -2879.6782 -2879.6782 Loop time of 22.7152 on 1 procs for 1000 steps with 2000 atoms Performance: 3.804 ns/day, 6.310 hours/ns, 44.023 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 | 22.313 | 22.313 | 22.313 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067362 | 0.067362 | 0.067362 | 0.0 | 0.30 Output | 0.00015255 | 0.00015255 | 0.00015255 | 0.0 | 0.00 Modify | 0.29555 | 0.29555 | 0.29555 | 0.0 | 1.30 Other | | 0.03928 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224118.0 ave 224118 max 224118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224118 Ave neighs/atom = 112.05900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.73543450562, Press = -2.55102039995365 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17658.39 -17658.39 -17727.885 -17727.885 268.9542 268.9542 31910.717 31910.717 -2879.6782 -2879.6782 27000 -17660.819 -17660.819 -17730.073 -17730.073 268.01813 268.01813 31863.151 31863.151 1017.5427 1017.5427 Loop time of 22.7604 on 1 procs for 1000 steps with 2000 atoms Performance: 3.796 ns/day, 6.322 hours/ns, 43.936 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 | 22.358 | 22.358 | 22.358 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067339 | 0.067339 | 0.067339 | 0.0 | 0.30 Output | 0.00010682 | 0.00010682 | 0.00010682 | 0.0 | 0.00 Modify | 0.29574 | 0.29574 | 0.29574 | 0.0 | 1.30 Other | | 0.03925 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224120.0 ave 224120 max 224120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224120 Ave neighs/atom = 112.06000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.712574953782, Press = -0.469876490821287 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17660.819 -17660.819 -17730.073 -17730.073 268.01813 268.01813 31863.151 31863.151 1017.5427 1017.5427 28000 -17658.092 -17658.092 -17728.677 -17728.677 273.17368 273.17368 31868.487 31868.487 963.96257 963.96257 Loop time of 22.7425 on 1 procs for 1000 steps with 2000 atoms Performance: 3.799 ns/day, 6.317 hours/ns, 43.970 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 | 22.34 | 22.34 | 22.34 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06733 | 0.06733 | 0.06733 | 0.0 | 0.30 Output | 0.00016121 | 0.00016121 | 0.00016121 | 0.0 | 0.00 Modify | 0.29549 | 0.29549 | 0.29549 | 0.0 | 1.30 Other | | 0.03936 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224138.0 ave 224138 max 224138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224138 Ave neighs/atom = 112.06900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786610643704, Press = -0.45472361920139 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17658.092 -17658.092 -17728.677 -17728.677 273.17368 273.17368 31868.487 31868.487 963.96257 963.96257 29000 -17661.995 -17661.995 -17730.931 -17730.931 266.78987 266.78987 31843.277 31843.277 2869.8154 2869.8154 Loop time of 22.7108 on 1 procs for 1000 steps with 2000 atoms Performance: 3.804 ns/day, 6.309 hours/ns, 44.032 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 | 22.309 | 22.309 | 22.309 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067106 | 0.067106 | 0.067106 | 0.0 | 0.30 Output | 0.00010814 | 0.00010814 | 0.00010814 | 0.0 | 0.00 Modify | 0.29532 | 0.29532 | 0.29532 | 0.0 | 1.30 Other | | 0.03934 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224162.0 ave 224162 max 224162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224162 Ave neighs/atom = 112.08100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.757640766346, Press = 0.567482712647581 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17661.995 -17661.995 -17730.931 -17730.931 266.78987 266.78987 31843.277 31843.277 2869.8154 2869.8154 30000 -17661.137 -17661.137 -17730.235 -17730.235 267.41577 267.41577 31899.505 31899.505 -2238.0163 -2238.0163 Loop time of 22.7148 on 1 procs for 1000 steps with 2000 atoms Performance: 3.804 ns/day, 6.310 hours/ns, 44.024 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 | 22.313 | 22.313 | 22.313 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067319 | 0.067319 | 0.067319 | 0.0 | 0.30 Output | 0.00010682 | 0.00010682 | 0.00010682 | 0.0 | 0.00 Modify | 0.29535 | 0.29535 | 0.29535 | 0.0 | 1.30 Other | | 0.03914 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224112.0 ave 224112 max 224112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224112 Ave neighs/atom = 112.05600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.790082007143, Press = -2.90154094735895 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17661.137 -17661.137 -17730.235 -17730.235 267.41577 267.41577 31899.505 31899.505 -2238.0163 -2238.0163 31000 -17656.614 -17656.614 -17728.05 -17728.05 276.46127 276.46127 31911.935 31911.935 -2653.4848 -2653.4848 Loop time of 22.7595 on 1 procs for 1000 steps with 2000 atoms Performance: 3.796 ns/day, 6.322 hours/ns, 43.938 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 | 22.358 | 22.358 | 22.358 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067081 | 0.067081 | 0.067081 | 0.0 | 0.29 Output | 0.00015458 | 0.00015458 | 0.00015458 | 0.0 | 0.00 Modify | 0.29553 | 0.29553 | 0.29553 | 0.0 | 1.30 Other | | 0.03917 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224096.0 ave 224096 max 224096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224096 Ave neighs/atom = 112.04800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.861940850545, Press = -1.07888933522471 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17656.614 -17656.614 -17728.05 -17728.05 276.46127 276.46127 31911.935 31911.935 -2653.4848 -2653.4848 32000 -17659.99 -17659.99 -17732.126 -17732.126 279.17385 279.17385 31906.196 31906.196 -3174.8906 -3174.8906 Loop time of 22.7199 on 1 procs for 1000 steps with 2000 atoms Performance: 3.803 ns/day, 6.311 hours/ns, 44.014 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 | 22.318 | 22.318 | 22.318 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067302 | 0.067302 | 0.067302 | 0.0 | 0.30 Output | 0.00010786 | 0.00010786 | 0.00010786 | 0.0 | 0.00 Modify | 0.29561 | 0.29561 | 0.29561 | 0.0 | 1.30 Other | | 0.03927 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224068.0 ave 224068 max 224068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224068 Ave neighs/atom = 112.03400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.941564856891, Press = -1.67681111498299 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17659.99 -17659.99 -17732.126 -17732.126 279.17385 279.17385 31906.196 31906.196 -3174.8906 -3174.8906 33000 -17656.17 -17656.17 -17729.148 -17729.148 282.43431 282.43431 31876.26 31876.26 375.93562 375.93562 Loop time of 22.7377 on 1 procs for 1000 steps with 2000 atoms Performance: 3.800 ns/day, 6.316 hours/ns, 43.980 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 | 22.335 | 22.335 | 22.335 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06713 | 0.06713 | 0.06713 | 0.0 | 0.30 Output | 0.00010678 | 0.00010678 | 0.00010678 | 0.0 | 0.00 Modify | 0.29577 | 0.29577 | 0.29577 | 0.0 | 1.30 Other | | 0.03927 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224108.0 ave 224108 max 224108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224108 Ave neighs/atom = 112.05400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.979269139435, Press = -2.57491226534394 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17656.17 -17656.17 -17729.148 -17729.148 282.43431 282.43431 31876.26 31876.26 375.93562 375.93562 34000 -17659.406 -17659.406 -17729.402 -17729.402 270.8933 270.8933 31912.52 31912.52 -3137.2657 -3137.2657 Loop time of 22.7456 on 1 procs for 1000 steps with 2000 atoms Performance: 3.799 ns/day, 6.318 hours/ns, 43.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.343 | 22.343 | 22.343 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067313 | 0.067313 | 0.067313 | 0.0 | 0.30 Output | 0.00015675 | 0.00015675 | 0.00015675 | 0.0 | 0.00 Modify | 0.29597 | 0.29597 | 0.29597 | 0.0 | 1.30 Other | | 0.0394 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224144.0 ave 224144 max 224144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224144 Ave neighs/atom = 112.07200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.003246349169, Press = -1.55216631803377 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17659.406 -17659.406 -17729.402 -17729.402 270.8933 270.8933 31912.52 31912.52 -3137.2657 -3137.2657 35000 -17652.945 -17652.945 -17725.98 -17725.98 282.65286 282.65286 31890.758 31890.758 -67.608632 -67.608632 Loop time of 22.7011 on 1 procs for 1000 steps with 2000 atoms Performance: 3.806 ns/day, 6.306 hours/ns, 44.051 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 | 22.298 | 22.298 | 22.298 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067691 | 0.067691 | 0.067691 | 0.0 | 0.30 Output | 0.00010603 | 0.00010603 | 0.00010603 | 0.0 | 0.00 Modify | 0.29569 | 0.29569 | 0.29569 | 0.0 | 1.30 Other | | 0.03927 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224074.0 ave 224074 max 224074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224074 Ave neighs/atom = 112.03700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.09374186477, Press = -0.456581356085095 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17652.945 -17652.945 -17725.98 -17725.98 282.65286 282.65286 31890.758 31890.758 -67.608632 -67.608632 36000 -17659.589 -17659.589 -17730.074 -17730.074 272.78326 272.78326 31902.382 31902.382 -2539.8697 -2539.8697 Loop time of 22.6968 on 1 procs for 1000 steps with 2000 atoms Performance: 3.807 ns/day, 6.305 hours/ns, 44.059 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 | 22.295 | 22.295 | 22.295 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067265 | 0.067265 | 0.067265 | 0.0 | 0.30 Output | 0.0001525 | 0.0001525 | 0.0001525 | 0.0 | 0.00 Modify | 0.2952 | 0.2952 | 0.2952 | 0.0 | 1.30 Other | | 0.03927 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224146.0 ave 224146 max 224146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224146 Ave neighs/atom = 112.07300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.15808187725, Press = -0.49529635501407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17659.589 -17659.589 -17730.074 -17730.074 272.78326 272.78326 31902.382 31902.382 -2539.8697 -2539.8697 37000 -17654.678 -17654.678 -17727.321 -17727.321 281.13466 281.13466 31918.805 31918.805 -3556.0182 -3556.0182 Loop time of 22.7087 on 1 procs for 1000 steps with 2000 atoms Performance: 3.805 ns/day, 6.308 hours/ns, 44.036 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 | 22.307 | 22.307 | 22.307 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067149 | 0.067149 | 0.067149 | 0.0 | 0.30 Output | 0.00010668 | 0.00010668 | 0.00010668 | 0.0 | 0.00 Modify | 0.29502 | 0.29502 | 0.29502 | 0.0 | 1.30 Other | | 0.03913 | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224194.0 ave 224194 max 224194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224194 Ave neighs/atom = 112.09700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.836636475095, Press = 2.57990243793737 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17637.806 -17637.806 -17717.361 -17717.361 307.88703 307.88703 31897.845 31897.845 1331.3008 1331.3008 38000 -17642.061 -17642.061 -17722.837 -17722.837 312.61458 312.61458 31919.095 31919.095 -2062.8834 -2062.8834 Loop time of 22.4032 on 1 procs for 1000 steps with 2000 atoms Performance: 3.857 ns/day, 6.223 hours/ns, 44.636 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 | 22.014 | 22.014 | 22.014 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066812 | 0.066812 | 0.066812 | 0.0 | 0.30 Output | 8.8742e-05 | 8.8742e-05 | 8.8742e-05 | 0.0 | 0.00 Modify | 0.28588 | 0.28588 | 0.28588 | 0.0 | 1.28 Other | | 0.03669 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224204.0 ave 224204 max 224204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224204 Ave neighs/atom = 112.10200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.738614941742, Press = -0.0950917003701487 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17642.061 -17642.061 -17722.837 -17722.837 312.61458 312.61458 31919.095 31919.095 -2062.8834 -2062.8834 39000 -17639.371 -17639.371 -17719.832 -17719.832 311.39365 311.39365 31905.974 31905.974 112.12291 112.12291 Loop time of 22.3299 on 1 procs for 1000 steps with 2000 atoms Performance: 3.869 ns/day, 6.203 hours/ns, 44.783 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 | 21.941 | 21.941 | 21.941 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06665 | 0.06665 | 0.06665 | 0.0 | 0.30 Output | 9.1307e-05 | 9.1307e-05 | 9.1307e-05 | 0.0 | 0.00 Modify | 0.28484 | 0.28484 | 0.28484 | 0.0 | 1.28 Other | | 0.03682 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224176.0 ave 224176 max 224176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224176 Ave neighs/atom = 112.08800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.725971447881, Press = -0.119805088554006 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17639.371 -17639.371 -17719.832 -17719.832 311.39365 311.39365 31905.974 31905.974 112.12291 112.12291 40000 -17636.194 -17636.194 -17716.773 -17716.773 311.84998 311.84998 31898.367 31898.367 1114.4834 1114.4834 Loop time of 22.3602 on 1 procs for 1000 steps with 2000 atoms Performance: 3.864 ns/day, 6.211 hours/ns, 44.722 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 | 21.97 | 21.97 | 21.97 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067021 | 0.067021 | 0.067021 | 0.0 | 0.30 Output | 8.7119e-05 | 8.7119e-05 | 8.7119e-05 | 0.0 | 0.00 Modify | 0.28574 | 0.28574 | 0.28574 | 0.0 | 1.28 Other | | 0.03684 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224168.0 ave 224168 max 224168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224168 Ave neighs/atom = 112.08400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.696471066154, Press = -0.327588297095328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17636.194 -17636.194 -17716.773 -17716.773 311.84998 311.84998 31898.367 31898.367 1114.4834 1114.4834 41000 -17640.228 -17640.228 -17720.618 -17720.618 311.11823 311.11823 31906.844 31906.844 -603.34483 -603.34483 Loop time of 22.3984 on 1 procs for 1000 steps with 2000 atoms Performance: 3.857 ns/day, 6.222 hours/ns, 44.646 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 | 22.009 | 22.009 | 22.009 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066786 | 0.066786 | 0.066786 | 0.0 | 0.30 Output | 9.2952e-05 | 9.2952e-05 | 9.2952e-05 | 0.0 | 0.00 Modify | 0.28593 | 0.28593 | 0.28593 | 0.0 | 1.28 Other | | 0.03683 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224200.0 ave 224200 max 224200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224200 Ave neighs/atom = 112.10000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.710814943809, Press = 1.19714853480772 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17640.228 -17640.228 -17720.618 -17720.618 311.11823 311.11823 31906.844 31906.844 -603.34483 -603.34483 42000 -17637.012 -17637.012 -17718.254 -17718.254 314.41536 314.41536 31920.065 31920.065 -1451.5919 -1451.5919 Loop time of 22.3645 on 1 procs for 1000 steps with 2000 atoms Performance: 3.863 ns/day, 6.212 hours/ns, 44.714 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 | 21.976 | 21.976 | 21.976 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066977 | 0.066977 | 0.066977 | 0.0 | 0.30 Output | 0.00012527 | 0.00012527 | 0.00012527 | 0.0 | 0.00 Modify | 0.28448 | 0.28448 | 0.28448 | 0.0 | 1.27 Other | | 0.03675 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224170.0 ave 224170 max 224170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224170 Ave neighs/atom = 112.08500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.664192021146, Press = 0.31465877529945 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17637.012 -17637.012 -17718.254 -17718.254 314.41536 314.41536 31920.065 31920.065 -1451.5919 -1451.5919 43000 -17642.372 -17642.372 -17720.589 -17720.589 302.71075 302.71075 31903.735 31903.735 -826.38041 -826.38041 Loop time of 22.4003 on 1 procs for 1000 steps with 2000 atoms Performance: 3.857 ns/day, 6.222 hours/ns, 44.642 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 | 22.011 | 22.011 | 22.011 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06704 | 0.06704 | 0.06704 | 0.0 | 0.30 Output | 9.8656e-05 | 9.8656e-05 | 9.8656e-05 | 0.0 | 0.00 Modify | 0.2856 | 0.2856 | 0.2856 | 0.0 | 1.27 Other | | 0.03678 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224196.0 ave 224196 max 224196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224196 Ave neighs/atom = 112.09800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.58632379889, Press = 0.546650115828068 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17642.372 -17642.372 -17720.589 -17720.589 302.71075 302.71075 31903.735 31903.735 -826.38041 -826.38041 44000 -17636.242 -17636.242 -17719.177 -17719.177 320.96699 320.96699 31921.101 31921.101 -1422.3545 -1422.3545 Loop time of 22.3903 on 1 procs for 1000 steps with 2000 atoms Performance: 3.859 ns/day, 6.220 hours/ns, 44.662 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 | 21.999 | 21.999 | 21.999 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06685 | 0.06685 | 0.06685 | 0.0 | 0.30 Output | 9.8456e-05 | 9.8456e-05 | 9.8456e-05 | 0.0 | 0.00 Modify | 0.28757 | 0.28757 | 0.28757 | 0.0 | 1.28 Other | | 0.03688 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224188.0 ave 224188 max 224188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224188 Ave neighs/atom = 112.09400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.557285302694, Press = 1.19858452504424 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17636.242 -17636.242 -17719.177 -17719.177 320.96699 320.96699 31921.101 31921.101 -1422.3545 -1422.3545 45000 -17637.969 -17637.969 -17719.315 -17719.315 314.82003 314.82003 31903.001 31903.001 295.87853 295.87853 Loop time of 22.0915 on 1 procs for 1000 steps with 2000 atoms Performance: 3.911 ns/day, 6.137 hours/ns, 45.266 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.705 | 21.705 | 21.705 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066122 | 0.066122 | 0.066122 | 0.0 | 0.30 Output | 6.2778e-05 | 6.2778e-05 | 6.2778e-05 | 0.0 | 0.00 Modify | 0.28437 | 0.28437 | 0.28437 | 0.0 | 1.29 Other | | 0.03632 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224162.0 ave 224162 max 224162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224162 Ave neighs/atom = 112.08100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.557493846518, Press = -0.694932648758203 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17637.969 -17637.969 -17719.315 -17719.315 314.82003 314.82003 31903.001 31903.001 295.87853 295.87853 46000 -17638.073 -17638.073 -17720.473 -17720.473 318.89959 318.89959 31901.749 31901.749 411.73924 411.73924 Loop time of 10.8013 on 1 procs for 1000 steps with 2000 atoms Performance: 7.999 ns/day, 3.000 hours/ns, 92.582 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 | 10.611 | 10.611 | 10.611 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032268 | 0.032268 | 0.032268 | 0.0 | 0.30 Output | 6.5809e-05 | 6.5809e-05 | 6.5809e-05 | 0.0 | 0.00 Modify | 0.13938 | 0.13938 | 0.13938 | 0.0 | 1.29 Other | | 0.0182 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224188.0 ave 224188 max 224188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224188 Ave neighs/atom = 112.09400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.62850660186, Press = -0.290372628273933 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17638.073 -17638.073 -17720.473 -17720.473 318.89959 318.89959 31901.749 31901.749 411.73924 411.73924 47000 -17638.632 -17638.632 -17718.661 -17718.661 309.72124 309.72124 31957.945 31957.945 -4544.3354 -4544.3354 Loop time of 10.7966 on 1 procs for 1000 steps with 2000 atoms Performance: 8.003 ns/day, 2.999 hours/ns, 92.622 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 | 10.606 | 10.606 | 10.606 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032325 | 0.032325 | 0.032325 | 0.0 | 0.30 Output | 7.5532e-05 | 7.5532e-05 | 7.5532e-05 | 0.0 | 0.00 Modify | 0.13945 | 0.13945 | 0.13945 | 0.0 | 1.29 Other | | 0.01826 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224156.0 ave 224156 max 224156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224156 Ave neighs/atom = 112.07800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.613620347375, Press = 1.00450618105196 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17638.632 -17638.632 -17718.661 -17718.661 309.72124 309.72124 31957.945 31957.945 -4544.3354 -4544.3354 48000 -17640.044 -17640.044 -17719.754 -17719.754 308.48729 308.48729 31901.329 31901.329 556.31725 556.31725 Loop time of 10.7921 on 1 procs for 1000 steps with 2000 atoms Performance: 8.006 ns/day, 2.998 hours/ns, 92.661 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 | 10.602 | 10.602 | 10.602 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03234 | 0.03234 | 0.03234 | 0.0 | 0.30 Output | 6.4636e-05 | 6.4636e-05 | 6.4636e-05 | 0.0 | 0.00 Modify | 0.13928 | 0.13928 | 0.13928 | 0.0 | 1.29 Other | | 0.0181 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224140.0 ave 224140 max 224140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224140 Ave neighs/atom = 112.07000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.63033198534, Press = 0.866413504902527 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17640.044 -17640.044 -17719.754 -17719.754 308.48729 308.48729 31901.329 31901.329 556.31725 556.31725 49000 -17636.906 -17636.906 -17718.656 -17718.656 316.38168 316.38168 31924.694 31924.694 -1296.214 -1296.214 Loop time of 10.8698 on 1 procs for 1000 steps with 2000 atoms Performance: 7.949 ns/day, 3.019 hours/ns, 91.998 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 | 10.678 | 10.678 | 10.678 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032451 | 0.032451 | 0.032451 | 0.0 | 0.30 Output | 0.00013053 | 0.00013053 | 0.00013053 | 0.0 | 0.00 Modify | 0.14061 | 0.14061 | 0.14061 | 0.0 | 1.29 Other | | 0.01846 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224190.0 ave 224190 max 224190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224190 Ave neighs/atom = 112.09500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.637872121498, Press = -0.360833517953672 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17636.906 -17636.906 -17718.656 -17718.656 316.38168 316.38168 31924.694 31924.694 -1296.214 -1296.214 50000 -17639.361 -17639.361 -17721.051 -17721.051 316.1483 316.1483 31914.688 31914.688 -1233.6352 -1233.6352 Loop time of 11.0575 on 1 procs for 1000 steps with 2000 atoms Performance: 7.814 ns/day, 3.072 hours/ns, 90.436 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 | 10.863 | 10.863 | 10.863 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033075 | 0.033075 | 0.033075 | 0.0 | 0.30 Output | 6.5375e-05 | 6.5375e-05 | 6.5375e-05 | 0.0 | 0.00 Modify | 0.1425 | 0.1425 | 0.1425 | 0.0 | 1.29 Other | | 0.01863 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224204.0 ave 224204 max 224204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224204 Ave neighs/atom = 112.10200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.60678958057, Press = 0.49967966937499 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17639.361 -17639.361 -17721.051 -17721.051 316.1483 316.1483 31914.688 31914.688 -1233.6352 -1233.6352 51000 -17636.35 -17636.35 -17717.388 -17717.388 313.62611 313.62611 31892.724 31892.724 2088.6236 2088.6236 Loop time of 10.7883 on 1 procs for 1000 steps with 2000 atoms Performance: 8.009 ns/day, 2.997 hours/ns, 92.693 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 | 10.598 | 10.598 | 10.598 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032347 | 0.032347 | 0.032347 | 0.0 | 0.30 Output | 6.4222e-05 | 6.4222e-05 | 6.4222e-05 | 0.0 | 0.00 Modify | 0.13979 | 0.13979 | 0.13979 | 0.0 | 1.30 Other | | 0.01824 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224166.0 ave 224166 max 224166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224166 Ave neighs/atom = 112.08300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.601782118208, Press = 1.92701034882957 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17636.35 -17636.35 -17717.388 -17717.388 313.62611 313.62611 31892.724 31892.724 2088.6236 2088.6236 52000 -17641.447 -17641.447 -17722.103 -17722.103 312.1478 312.1478 31911.958 31911.958 -926.80781 -926.80781 Loop time of 10.7953 on 1 procs for 1000 steps with 2000 atoms Performance: 8.004 ns/day, 2.999 hours/ns, 92.633 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 | 10.605 | 10.605 | 10.605 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032181 | 0.032181 | 0.032181 | 0.0 | 0.30 Output | 6.6321e-05 | 6.6321e-05 | 6.6321e-05 | 0.0 | 0.00 Modify | 0.13946 | 0.13946 | 0.13946 | 0.0 | 1.29 Other | | 0.01829 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224198.0 ave 224198 max 224198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224198 Ave neighs/atom = 112.09900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.596763928693, Press = -0.241328236050216 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17641.447 -17641.447 -17722.103 -17722.103 312.1478 312.1478 31911.958 31911.958 -926.80781 -926.80781 53000 -17634.198 -17634.198 -17718.354 -17718.354 325.68953 325.68953 31890.418 31890.418 1641.6904 1641.6904 Loop time of 10.7909 on 1 procs for 1000 steps with 2000 atoms Performance: 8.007 ns/day, 2.997 hours/ns, 92.671 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 | 10.601 | 10.601 | 10.601 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032218 | 0.032218 | 0.032218 | 0.0 | 0.30 Output | 6.5751e-05 | 6.5751e-05 | 6.5751e-05 | 0.0 | 0.00 Modify | 0.13937 | 0.13937 | 0.13937 | 0.0 | 1.29 Other | | 0.01823 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224170.0 ave 224170 max 224170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224170 Ave neighs/atom = 112.08500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.624672220171, Press = -1.15623991983032 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17634.198 -17634.198 -17718.354 -17718.354 325.68953 325.68953 31890.418 31890.418 1641.6904 1641.6904 54000 -17639.046 -17639.046 -17721.143 -17721.143 317.72678 317.72678 31886.044 31886.044 1439.0611 1439.0611 Loop time of 10.8013 on 1 procs for 1000 steps with 2000 atoms Performance: 7.999 ns/day, 3.000 hours/ns, 92.582 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 | 10.611 | 10.611 | 10.611 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032198 | 0.032198 | 0.032198 | 0.0 | 0.30 Output | 6.2678e-05 | 6.2678e-05 | 6.2678e-05 | 0.0 | 0.00 Modify | 0.13959 | 0.13959 | 0.13959 | 0.0 | 1.29 Other | | 0.01827 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224210.0 ave 224210 max 224210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224210 Ave neighs/atom = 112.10500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.650365076697, Press = 1.45426681392553 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17639.046 -17639.046 -17721.143 -17721.143 317.72678 317.72678 31886.044 31886.044 1439.0611 1439.0611 55000 -17638.568 -17638.568 -17717.591 -17717.591 305.82719 305.82719 31890.205 31890.205 1404.8373 1404.8373 Loop time of 13.5518 on 1 procs for 1000 steps with 2000 atoms Performance: 6.376 ns/day, 3.764 hours/ns, 73.791 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 | 13.313 | 13.313 | 13.313 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040598 | 0.040598 | 0.040598 | 0.0 | 0.30 Output | 0.00013381 | 0.00013381 | 0.00013381 | 0.0 | 0.00 Modify | 0.17547 | 0.17547 | 0.17547 | 0.0 | 1.29 Other | | 0.02285 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224180.0 ave 224180 max 224180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224180 Ave neighs/atom = 112.09000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.667286405191, Press = 1.54058273619478 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17638.568 -17638.568 -17717.591 -17717.591 305.82719 305.82719 31890.205 31890.205 1404.8373 1404.8373 56000 -17638.518 -17638.518 -17719.259 -17719.259 312.47917 312.47917 31911.205 31911.205 -450.86104 -450.86104 Loop time of 15.702 on 1 procs for 1000 steps with 2000 atoms Performance: 5.502 ns/day, 4.362 hours/ns, 63.686 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 | 15.426 | 15.426 | 15.426 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046888 | 0.046888 | 0.046888 | 0.0 | 0.30 Output | 8.0124e-05 | 8.0124e-05 | 8.0124e-05 | 0.0 | 0.00 Modify | 0.20265 | 0.20265 | 0.20265 | 0.0 | 1.29 Other | | 0.02607 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224240.0 ave 224240 max 224240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224240 Ave neighs/atom = 112.12000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.642646443129, Press = 0.812266860335696 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17638.518 -17638.518 -17719.259 -17719.259 312.47917 312.47917 31911.205 31911.205 -450.86104 -450.86104 57000 -17642.365 -17642.365 -17719.524 -17719.524 298.61152 298.61152 31928.625 31928.625 -2573.9109 -2573.9109 Loop time of 21.7125 on 1 procs for 1000 steps with 2000 atoms Performance: 3.979 ns/day, 6.031 hours/ns, 46.056 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 | 21.332 | 21.332 | 21.332 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065261 | 0.065261 | 0.065261 | 0.0 | 0.30 Output | 0.00014221 | 0.00014221 | 0.00014221 | 0.0 | 0.00 Modify | 0.27908 | 0.27908 | 0.27908 | 0.0 | 1.29 Other | | 0.03604 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224174.0 ave 224174 max 224174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224174 Ave neighs/atom = 112.08700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.612661337809, Press = -0.317049285309633 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17642.365 -17642.365 -17719.524 -17719.524 298.61152 298.61152 31928.625 31928.625 -2573.9109 -2573.9109 58000 -17638.198 -17638.198 -17718.46 -17718.46 310.62088 310.62088 31886.203 31886.203 2119.2811 2119.2811 Loop time of 22.3315 on 1 procs for 1000 steps with 2000 atoms Performance: 3.869 ns/day, 6.203 hours/ns, 44.780 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 | 21.942 | 21.942 | 21.942 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066804 | 0.066804 | 0.066804 | 0.0 | 0.30 Output | 0.00028212 | 0.00028212 | 0.00028212 | 0.0 | 0.00 Modify | 0.28539 | 0.28539 | 0.28539 | 0.0 | 1.28 Other | | 0.03676 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224116.0 ave 224116 max 224116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224116 Ave neighs/atom = 112.05800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.605110567446, Press = 0.685234486862666 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17638.198 -17638.198 -17718.46 -17718.46 310.62088 310.62088 31886.203 31886.203 2119.2811 2119.2811 59000 -17642.117 -17642.117 -17721.267 -17721.267 306.31757 306.31757 31881.909 31881.909 1793.5842 1793.5842 Loop time of 22.3837 on 1 procs for 1000 steps with 2000 atoms Performance: 3.860 ns/day, 6.218 hours/ns, 44.675 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 | 21.995 | 21.995 | 21.995 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066857 | 0.066857 | 0.066857 | 0.0 | 0.30 Output | 0.00014056 | 0.00014056 | 0.00014056 | 0.0 | 0.00 Modify | 0.28518 | 0.28518 | 0.28518 | 0.0 | 1.27 Other | | 0.03673 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224190.0 ave 224190 max 224190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224190 Ave neighs/atom = 112.09500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.589063918165, Press = 0.00600035122696201 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17642.117 -17642.117 -17721.267 -17721.267 306.31757 306.31757 31881.909 31881.909 1793.5842 1793.5842 60000 -17637.764 -17637.764 -17718.768 -17718.768 313.49701 313.49701 31895.182 31895.182 1230.8308 1230.8308 Loop time of 22.3438 on 1 procs for 1000 steps with 2000 atoms Performance: 3.867 ns/day, 6.207 hours/ns, 44.755 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 | 21.955 | 21.955 | 21.955 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066895 | 0.066895 | 0.066895 | 0.0 | 0.30 Output | 0.00014316 | 0.00014316 | 0.00014316 | 0.0 | 0.00 Modify | 0.28536 | 0.28536 | 0.28536 | 0.0 | 1.28 Other | | 0.03679 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224156.0 ave 224156 max 224156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224156 Ave neighs/atom = 112.07800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.526350665389, Press = 0.275273771782363 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17637.764 -17637.764 -17718.768 -17718.768 313.49701 313.49701 31895.182 31895.182 1230.8308 1230.8308 61000 -17642.478 -17642.478 -17723.185 -17723.185 312.34556 312.34556 31856.742 31856.742 3451.9137 3451.9137 Loop time of 22.3835 on 1 procs for 1000 steps with 2000 atoms Performance: 3.860 ns/day, 6.218 hours/ns, 44.676 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 | 21.994 | 21.994 | 21.994 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066762 | 0.066762 | 0.066762 | 0.0 | 0.30 Output | 0.00010262 | 0.00010262 | 0.00010262 | 0.0 | 0.00 Modify | 0.28579 | 0.28579 | 0.28579 | 0.0 | 1.28 Other | | 0.03714 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224186.0 ave 224186 max 224186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224186 Ave neighs/atom = 112.09300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.496382994049, Press = 0.393555676668055 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17642.478 -17642.478 -17723.185 -17723.185 312.34556 312.34556 31856.742 31856.742 3451.9137 3451.9137 62000 -17638.288 -17638.288 -17719.417 -17719.417 313.97737 313.97737 31895.604 31895.604 784.49193 784.49193 Loop time of 22.3841 on 1 procs for 1000 steps with 2000 atoms Performance: 3.860 ns/day, 6.218 hours/ns, 44.675 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 | 21.995 | 21.995 | 21.995 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066743 | 0.066743 | 0.066743 | 0.0 | 0.30 Output | 0.00014388 | 0.00014388 | 0.00014388 | 0.0 | 0.00 Modify | 0.28526 | 0.28526 | 0.28526 | 0.0 | 1.27 Other | | 0.0368 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224186.0 ave 224186 max 224186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224186 Ave neighs/atom = 112.09300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462141688517, Press = 0.91385333656105 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17638.288 -17638.288 -17719.417 -17719.417 313.97737 313.97737 31895.604 31895.604 784.49193 784.49193 63000 -17637.241 -17637.241 -17718.643 -17718.643 315.03279 315.03279 31916.697 31916.697 -843.75512 -843.75512 Loop time of 22.4043 on 1 procs for 1000 steps with 2000 atoms Performance: 3.856 ns/day, 6.223 hours/ns, 44.634 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 | 22.016 | 22.016 | 22.016 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066563 | 0.066563 | 0.066563 | 0.0 | 0.30 Output | 0.00010242 | 0.00010242 | 0.00010242 | 0.0 | 0.00 Modify | 0.28505 | 0.28505 | 0.28505 | 0.0 | 1.27 Other | | 0.03702 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224244.0 ave 224244 max 224244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224244 Ave neighs/atom = 112.12200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.463454419477, Press = -0.284891007640496 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17637.241 -17637.241 -17718.643 -17718.643 315.03279 315.03279 31916.697 31916.697 -843.75512 -843.75512 64000 -17639.738 -17639.738 -17719.133 -17719.133 307.26715 307.26715 31922.131 31922.131 -1650.7942 -1650.7942 Loop time of 22.3718 on 1 procs for 1000 steps with 2000 atoms Performance: 3.862 ns/day, 6.214 hours/ns, 44.699 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 | 21.983 | 21.983 | 21.983 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066588 | 0.066588 | 0.066588 | 0.0 | 0.30 Output | 0.00012927 | 0.00012927 | 0.00012927 | 0.0 | 0.00 Modify | 0.28507 | 0.28507 | 0.28507 | 0.0 | 1.27 Other | | 0.03687 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224194.0 ave 224194 max 224194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224194 Ave neighs/atom = 112.09700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.504969240429, Press = 0.879361548331869 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17639.738 -17639.738 -17719.133 -17719.133 307.26715 307.26715 31922.131 31922.131 -1650.7942 -1650.7942 65000 -17636.499 -17636.499 -17717.83 -17717.83 314.75958 314.75958 31926.579 31926.579 -1733.3359 -1733.3359 Loop time of 22.3421 on 1 procs for 1000 steps with 2000 atoms Performance: 3.867 ns/day, 6.206 hours/ns, 44.758 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 | 21.953 | 21.953 | 21.953 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0669 | 0.0669 | 0.0669 | 0.0 | 0.30 Output | 0.00010262 | 0.00010262 | 0.00010262 | 0.0 | 0.00 Modify | 0.28491 | 0.28491 | 0.28491 | 0.0 | 1.28 Other | | 0.03692 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224168.0 ave 224168 max 224168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224168 Ave neighs/atom = 112.08400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.50101966071, Press = -0.150909948583348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17636.499 -17636.499 -17717.83 -17717.83 314.75958 314.75958 31926.579 31926.579 -1733.3359 -1733.3359 66000 -17641.536 -17641.536 -17720.113 -17720.113 304.10064 304.10064 31869.914 31869.914 2970.424 2970.424 Loop time of 22.3555 on 1 procs for 1000 steps with 2000 atoms Performance: 3.865 ns/day, 6.210 hours/ns, 44.732 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 | 21.967 | 21.967 | 21.967 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066377 | 0.066377 | 0.066377 | 0.0 | 0.30 Output | 0.0001055 | 0.0001055 | 0.0001055 | 0.0 | 0.00 Modify | 0.28507 | 0.28507 | 0.28507 | 0.0 | 1.28 Other | | 0.03668 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224194.0 ave 224194 max 224194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224194 Ave neighs/atom = 112.09700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462031850733, Press = 1.17121150986035 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17641.536 -17641.536 -17720.113 -17720.113 304.10064 304.10064 31869.914 31869.914 2970.424 2970.424 67000 -17638.075 -17638.075 -17717.486 -17717.486 307.33 307.33 31902.308 31902.308 375.22287 375.22287 Loop time of 22.3627 on 1 procs for 1000 steps with 2000 atoms Performance: 3.864 ns/day, 6.212 hours/ns, 44.717 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 | 21.974 | 21.974 | 21.974 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066779 | 0.066779 | 0.066779 | 0.0 | 0.30 Output | 0.00014085 | 0.00014085 | 0.00014085 | 0.0 | 0.00 Modify | 0.28491 | 0.28491 | 0.28491 | 0.0 | 1.27 Other | | 0.03675 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224204.0 ave 224204 max 224204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224204 Ave neighs/atom = 112.10200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.456750418078, Press = 0.609968955052882 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17638.075 -17638.075 -17717.486 -17717.486 307.33 307.33 31902.308 31902.308 375.22287 375.22287 68000 -17641.325 -17641.325 -17719.851 -17719.851 303.9016 303.9016 31935.606 31935.606 -3118.1202 -3118.1202 Loop time of 22.3225 on 1 procs for 1000 steps with 2000 atoms Performance: 3.871 ns/day, 6.201 hours/ns, 44.798 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 | 21.934 | 21.934 | 21.934 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066708 | 0.066708 | 0.066708 | 0.0 | 0.30 Output | 0.00010279 | 0.00010279 | 0.00010279 | 0.0 | 0.00 Modify | 0.28511 | 0.28511 | 0.28511 | 0.0 | 1.28 Other | | 0.03687 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224230.0 ave 224230 max 224230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224230 Ave neighs/atom = 112.11500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409959699746, Press = 0.142645721152184 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17641.325 -17641.325 -17719.851 -17719.851 303.9016 303.9016 31935.606 31935.606 -3118.1202 -3118.1202 69000 -17636.824 -17636.824 -17718.828 -17718.828 317.36457 317.36457 31902.704 31902.704 292.91308 292.91308 Loop time of 22.3527 on 1 procs for 1000 steps with 2000 atoms Performance: 3.865 ns/day, 6.209 hours/ns, 44.737 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 | 21.964 | 21.964 | 21.964 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066693 | 0.066693 | 0.066693 | 0.0 | 0.30 Output | 0.00010015 | 0.00010015 | 0.00010015 | 0.0 | 0.00 Modify | 0.28523 | 0.28523 | 0.28523 | 0.0 | 1.28 Other | | 0.03681 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224114.0 ave 224114 max 224114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224114 Ave neighs/atom = 112.05700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.398758850065, Press = 0.162948445564235 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17636.824 -17636.824 -17718.828 -17718.828 317.36457 317.36457 31902.704 31902.704 292.91308 292.91308 70000 -17641.29 -17641.29 -17721.387 -17721.387 309.98634 309.98634 31895.533 31895.533 641.09988 641.09988 Loop time of 22.3668 on 1 procs for 1000 steps with 2000 atoms Performance: 3.863 ns/day, 6.213 hours/ns, 44.709 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 | 21.978 | 21.978 | 21.978 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066525 | 0.066525 | 0.066525 | 0.0 | 0.30 Output | 0.00014307 | 0.00014307 | 0.00014307 | 0.0 | 0.00 Modify | 0.28515 | 0.28515 | 0.28515 | 0.0 | 1.27 Other | | 0.03687 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224186.0 ave 224186 max 224186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224186 Ave neighs/atom = 112.09300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.349023577486, Press = 0.912368334941942 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time strrent 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 -17667.058 -17667.058 -17734.976 -17734.976 262.84717 262.84717 31887.748 31887.748 -2634.0367 -2634.0367 71000 -17669.321 -17669.321 -17734.585 -17734.585 252.57878 252.57878 31895.507 31895.507 -2938.9108 -2938.9108 Loop time of 22.4862 on 1 procs for 1000 steps with 2000 atoms Performance: 3.842 ns/day, 6.246 hours/ns, 44.472 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 | 22.089 | 22.089 | 22.089 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067283 | 0.067283 | 0.067283 | 0.0 | 0.30 Output | 9.9152e-05 | 9.9152e-05 | 9.9152e-05 | 0.0 | 0.00 Modify | 0.29089 | 0.29089 | 0.29089 | 0.0 | 1.29 Other | | 0.03919 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224084.0 ave 224084 max 224084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224084 Ave neighs/atom = 112.04200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942367455783, Press = -0.722224052519551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17669.321 -17669.321 -17734.585 -17734.585 252.57878 252.57878 31895.507 31895.507 -2938.9108 -2938.9108 72000 -17669.932 -17669.932 -17733.837 -17733.837 247.31662 247.31662 31861.033 31861.033 71.90477 71.90477 Loop time of 22.501 on 1 procs for 1000 steps with 2000 atoms Performance: 3.840 ns/day, 6.250 hours/ns, 44.442 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.104 | 22.104 | 22.104 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067118 | 0.067118 | 0.067118 | 0.0 | 0.30 Output | 0.00015232 | 0.00015232 | 0.00015232 | 0.0 | 0.00 Modify | 0.29156 | 0.29156 | 0.29156 | 0.0 | 1.30 Other | | 0.03825 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224078.0 ave 224078 max 224078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224078 Ave neighs/atom = 112.03900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.964459683626, Press = -0.617201390356164 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17669.932 -17669.932 -17733.837 -17733.837 247.31662 247.31662 31861.033 31861.033 71.90477 71.90477 73000 -17669.345 -17669.345 -17733.84 -17733.84 249.60035 249.60035 31847.604 31847.604 1823.4112 1823.4112 Loop time of 22.4405 on 1 procs for 1000 steps with 2000 atoms Performance: 3.850 ns/day, 6.233 hours/ns, 44.562 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 | 22.045 | 22.045 | 22.045 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066947 | 0.066947 | 0.066947 | 0.0 | 0.30 Output | 9.625e-05 | 9.625e-05 | 9.625e-05 | 0.0 | 0.00 Modify | 0.2904 | 0.2904 | 0.2904 | 0.0 | 1.29 Other | | 0.0383 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224108.0 ave 224108 max 224108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224108 Ave neighs/atom = 112.05400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.967049671442, Press = -1.03112837014205 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17669.345 -17669.345 -17733.84 -17733.84 249.60035 249.60035 31847.604 31847.604 1823.4112 1823.4112 74000 -17671.098 -17671.098 -17735.477 -17735.477 249.15184 249.15184 31856.35 31856.35 424.80229 424.80229 Loop time of 22.4791 on 1 procs for 1000 steps with 2000 atoms Performance: 3.844 ns/day, 6.244 hours/ns, 44.486 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 | 22.082 | 22.082 | 22.082 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067148 | 0.067148 | 0.067148 | 0.0 | 0.30 Output | 0.00010082 | 0.00010082 | 0.00010082 | 0.0 | 0.00 Modify | 0.29028 | 0.29028 | 0.29028 | 0.0 | 1.29 Other | | 0.03929 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224082.0 ave 224082 max 224082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224082 Ave neighs/atom = 112.04100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.948794701153, Press = -0.294851280201642 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17671.098 -17671.098 -17735.477 -17735.477 249.15184 249.15184 31856.35 31856.35 424.80229 424.80229 75000 -17668.644 -17668.644 -17735.279 -17735.279 257.88492 257.88492 31863.439 31863.439 -232.53473 -232.53473 Loop time of 22.482 on 1 procs for 1000 steps with 2000 atoms Performance: 3.843 ns/day, 6.245 hours/ns, 44.480 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 | 22.086 | 22.086 | 22.086 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067137 | 0.067137 | 0.067137 | 0.0 | 0.30 Output | 9.5803e-05 | 9.5803e-05 | 9.5803e-05 | 0.0 | 0.00 Modify | 0.29046 | 0.29046 | 0.29046 | 0.0 | 1.29 Other | | 0.03809 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224062.0 ave 224062 max 224062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224062 Ave neighs/atom = 112.03100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945021729273, Press = -0.872408603036874 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17668.644 -17668.644 -17735.279 -17735.279 257.88492 257.88492 31863.439 31863.439 -232.53473 -232.53473 76000 -17670.312 -17670.312 -17734.098 -17734.098 246.85895 246.85895 31842.81 31842.81 2278.1715 2278.1715 Loop time of 22.4865 on 1 procs for 1000 steps with 2000 atoms Performance: 3.842 ns/day, 6.246 hours/ns, 44.471 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.091 | 22.091 | 22.091 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06703 | 0.06703 | 0.06703 | 0.0 | 0.30 Output | 9.8141e-05 | 9.8141e-05 | 9.8141e-05 | 0.0 | 0.00 Modify | 0.29026 | 0.29026 | 0.29026 | 0.0 | 1.29 Other | | 0.03836 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224096.0 ave 224096 max 224096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224096 Ave neighs/atom = 112.04800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.957036112937, Press = -0.843353032937351 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17670.312 -17670.312 -17734.098 -17734.098 246.85895 246.85895 31842.81 31842.81 2278.1715 2278.1715 77000 -17667.871 -17667.871 -17733.528 -17733.528 254.10151 254.10151 31877.475 31877.475 -1275.1475 -1275.1475 Loop time of 22.5293 on 1 procs for 1000 steps with 2000 atoms Performance: 3.835 ns/day, 6.258 hours/ns, 44.387 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 | 22.133 | 22.133 | 22.133 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066897 | 0.066897 | 0.066897 | 0.0 | 0.30 Output | 0.00014924 | 0.00014924 | 0.00014924 | 0.0 | 0.00 Modify | 0.29055 | 0.29055 | 0.29055 | 0.0 | 1.29 Other | | 0.03818 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224094.0 ave 224094 max 224094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224094 Ave neighs/atom = 112.04700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.982951861319, Press = -0.336456444074449 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17667.871 -17667.871 -17733.528 -17733.528 254.10151 254.10151 31877.475 31877.475 -1275.1475 -1275.1475 78000 -17670.587 -17670.587 -17735.293 -17735.293 250.41941 250.41941 31876.275 31876.275 -1242.4138 -1242.4138 Loop time of 22.4731 on 1 procs for 1000 steps with 2000 atoms Performance: 3.845 ns/day, 6.243 hours/ns, 44.498 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 | 22.077 | 22.077 | 22.077 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067238 | 0.067238 | 0.067238 | 0.0 | 0.30 Output | 9.7147e-05 | 9.7147e-05 | 9.7147e-05 | 0.0 | 0.00 Modify | 0.29007 | 0.29007 | 0.29007 | 0.0 | 1.29 Other | | 0.03823 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224080.0 ave 224080 max 224080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224080 Ave neighs/atom = 112.04000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.983031830707, Press = -0.755963808349672 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17670.587 -17670.587 -17735.293 -17735.293 250.41941 250.41941 31876.275 31876.275 -1242.4138 -1242.4138 79000 -17667.77 -17667.77 -17734.015 -17734.015 256.37441 256.37441 31850.208 31850.208 1617.5259 1617.5259 Loop time of 22.4863 on 1 procs for 1000 steps with 2000 atoms Performance: 3.842 ns/day, 6.246 hours/ns, 44.472 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 | 22.091 | 22.091 | 22.091 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067266 | 0.067266 | 0.067266 | 0.0 | 0.30 Output | 9.4882e-05 | 9.4882e-05 | 9.4882e-05 | 0.0 | 0.00 Modify | 0.29002 | 0.29002 | 0.29002 | 0.0 | 1.29 Other | | 0.038 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224084.0 ave 224084 max 224084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224084 Ave neighs/atom = 112.04200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.99476377278, Press = -0.528932701180737 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17667.77 -17667.77 -17734.015 -17734.015 256.37441 256.37441 31850.208 31850.208 1617.5259 1617.5259 80000 -17671.797 -17671.797 -17735.438 -17735.438 246.29709 246.29709 31860.532 31860.532 324.44488 324.44488 Loop time of 22.4666 on 1 procs for 1000 steps with 2000 atoms Performance: 3.846 ns/day, 6.241 hours/ns, 44.510 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 | 22.071 | 22.071 | 22.071 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067355 | 0.067355 | 0.067355 | 0.0 | 0.30 Output | 9.5911e-05 | 9.5911e-05 | 9.5911e-05 | 0.0 | 0.00 Modify | 0.29039 | 0.29039 | 0.29039 | 0.0 | 1.29 Other | | 0.03807 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224096.0 ave 224096 max 224096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224096 Ave neighs/atom = 112.04800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.025819070978, Press = -0.206253843001043 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17671.797 -17671.797 -17735.438 -17735.438 246.29709 246.29709 31860.532 31860.532 324.44488 324.44488 81000 -17667.817 -17667.817 -17734.758 -17734.758 259.06878 259.06878 31856.736 31856.736 793.05519 793.05519 Loop time of 22.466 on 1 procs for 1000 steps with 2000 atoms Performance: 3.846 ns/day, 6.241 hours/ns, 44.512 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 | 22.07 | 22.07 | 22.07 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066811 | 0.066811 | 0.066811 | 0.0 | 0.30 Output | 0.00012264 | 0.00012264 | 0.00012264 | 0.0 | 0.00 Modify | 0.29064 | 0.29064 | 0.29064 | 0.0 | 1.29 Other | | 0.03826 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224084.0 ave 224084 max 224084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224084 Ave neighs/atom = 112.04200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.030688565272, Press = -1.08843267415547 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17667.817 -17667.817 -17734.758 -17734.758 259.06878 259.06878 31856.736 31856.736 793.05519 793.05519 82000 -17670.368 -17670.368 -17734.235 -17734.235 247.17396 247.17396 31880.6 31880.6 -1323.6742 -1323.6742 Loop time of 22.4534 on 1 procs for 1000 steps with 2000 atoms Performance: 3.848 ns/day, 6.237 hours/ns, 44.537 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 | 22.058 | 22.058 | 22.058 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066956 | 0.066956 | 0.066956 | 0.0 | 0.30 Output | 0.00014437 | 0.00014437 | 0.00014437 | 0.0 | 0.00 Modify | 0.29055 | 0.29055 | 0.29055 | 0.0 | 1.29 Other | | 0.03816 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224080.0 ave 224080 max 224080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224080 Ave neighs/atom = 112.04000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.03014583523, Press = -0.924696608155413 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17670.368 -17670.368 -17734.235 -17734.235 247.17396 247.17396 31880.6 31880.6 -1323.6742 -1323.6742 83000 -17668.925 -17668.925 -17734.656 -17734.656 254.38882 254.38882 31855.086 31855.086 820.19452 820.19452 Loop time of 22.4824 on 1 procs for 1000 steps with 2000 atoms Performance: 3.843 ns/day, 6.245 hours/ns, 44.479 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 | 22.087 | 22.087 | 22.087 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066801 | 0.066801 | 0.066801 | 0.0 | 0.30 Output | 9.9532e-05 | 9.9532e-05 | 9.9532e-05 | 0.0 | 0.00 Modify | 0.29032 | 0.29032 | 0.29032 | 0.0 | 1.29 Other | | 0.03825 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224072.0 ave 224072 max 224072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224072 Ave neighs/atom = 112.03600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.065944935777, Press = -0.46051066266721 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17668.925 -17668.925 -17734.656 -17734.656 254.38882 254.38882 31855.086 31855.086 820.19452 820.19452 84000 -17667.7 -17667.7 -17734.143 -17734.143 257.14021 257.14021 31868.603 31868.603 -191.92446 -191.92446 Loop time of 22.4994 on 1 procs for 1000 steps with 2000 atoms Performance: 3.840 ns/day, 6.250 hours/ns, 44.446 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 | 22.103 | 22.103 | 22.103 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067218 | 0.067218 | 0.067218 | 0.0 | 0.30 Output | 9.8907e-05 | 9.8907e-05 | 9.8907e-05 | 0.0 | 0.00 Modify | 0.29075 | 0.29075 | 0.29075 | 0.0 | 1.29 Other | | 0.03806 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224100.0 ave 224100 max 224100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224100 Ave neighs/atom = 112.05000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.075728537862, Press = -0.647696682010518 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17667.7 -17667.7 -17734.143 -17734.143 257.14021 257.14021 31868.603 31868.603 -191.92446 -191.92446 85000 -17669.626 -17669.626 -17735.119 -17735.119 253.46521 253.46521 31904.615 31904.615 -3882.5906 -3882.5906 Loop time of 22.4855 on 1 procs for 1000 steps with 2000 atoms Performance: 3.842 ns/day, 6.246 hours/ns, 44.473 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 | 22.089 | 22.089 | 22.089 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067107 | 0.067107 | 0.067107 | 0.0 | 0.30 Output | 9.6635e-05 | 9.6635e-05 | 9.6635e-05 | 0.0 | 0.00 Modify | 0.29068 | 0.29068 | 0.29068 | 0.0 | 1.29 Other | | 0.0382 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224112.0 ave 224112 max 224112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224112 Ave neighs/atom = 112.05600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.092653323039, Press = -0.622821661787664 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17669.626 -17669.626 -17735.119 -17735.119 253.46521 253.46521 31904.615 31904.615 -3882.5906 -3882.5906 86000 -17667.563 -17667.563 -17733.779 -17733.779 256.26244 256.26244 31881.769 31881.769 -1284.1977 -1284.1977 Loop time of 22.4456 on 1 procs for 1000 steps with 2000 atoms Performance: 3.849 ns/day, 6.235 hours/ns, 44.552 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 | 22.05 | 22.05 | 22.05 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067091 | 0.067091 | 0.067091 | 0.0 | 0.30 Output | 9.6306e-05 | 9.6306e-05 | 9.6306e-05 | 0.0 | 0.00 Modify | 0.29005 | 0.29005 | 0.29005 | 0.0 | 1.29 Other | | 0.03811 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224048.0 ave 224048 max 224048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224048 Ave neighs/atom = 112.02400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.090553775029, Press = -0.65411785301267 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17667.563 -17667.563 -17733.779 -17733.779 256.26244 256.26244 31881.769 31881.769 -1284.1977 -1284.1977 87000 -17670.413 -17670.413 -17736.934 -17736.934 257.44388 257.44388 31837.691 31837.691 2046.1966 2046.1966 Loop time of 22.4411 on 1 procs for 1000 steps with 2000 atoms Performance: 3.850 ns/day, 6.234 hours/ns, 44.561 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 | 22.046 | 22.046 | 22.046 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066981 | 0.066981 | 0.066981 | 0.0 | 0.30 Output | 9.7209e-05 | 9.7209e-05 | 9.7209e-05 | 0.0 | 0.00 Modify | 0.29019 | 0.29019 | 0.29019 | 0.0 | 1.29 Other | | 0.0381 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224086.0 ave 224086 max 224086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224086 Ave neighs/atom = 112.04300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.088848208824, Press = -0.753960137863367 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17670.413 -17670.413 -17736.934 -17736.934 257.44388 257.44388 31837.691 31837.691 2046.1966 2046.1966 88000 -17668.629 -17668.629 -17735.797 -17735.797 259.94706 259.94706 31880.442 31880.442 -1887.5647 -1887.5647 Loop time of 22.4825 on 1 procs for 1000 steps with 2000 atoms Performance: 3.843 ns/day, 6.245 hours/ns, 44.479 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 | 22.087 | 22.087 | 22.087 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067169 | 0.067169 | 0.067169 | 0.0 | 0.30 Output | 0.00014919 | 0.00014919 | 0.00014919 | 0.0 | 0.00 Modify | 0.29032 | 0.29032 | 0.29032 | 0.0 | 1.29 Other | | 0.0381 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224076.0 ave 224076 max 224076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224076 Ave neighs/atom = 112.03800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.072348201647, Press = -0.397892526296929 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17668.629 -17668.629 -17735.797 -17735.797 259.94706 259.94706 31880.442 31880.442 -1887.5647 -1887.5647 89000 -17673.001 -17673.001 -17737.112 -17737.112 248.11299 248.11299 31865.889 31865.889 -841.65845 -841.65845 Loop time of 22.4509 on 1 procs for 1000 steps with 2000 atoms Performance: 3.848 ns/day, 6.236 hours/ns, 44.542 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 | 22.055 | 22.055 | 22.055 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066928 | 0.066928 | 0.066928 | 0.0 | 0.30 Output | 9.6747e-05 | 9.6747e-05 | 9.6747e-05 | 0.0 | 0.00 Modify | 0.29065 | 0.29065 | 0.29065 | 0.0 | 1.29 Other | | 0.03805 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224084.0 ave 224084 max 224084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224084 Ave neighs/atom = 112.04200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.053888735848, Press = -0.694435469224529 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17673.001 -17673.001 -17737.112 -17737.112 248.11299 248.11299 31865.889 31865.889 -841.65845 -841.65845 90000 -17669.163 -17669.163 -17734.046 -17734.046 251.10628 251.10628 31865.576 31865.576 239.18063 239.18063 Loop time of 22.4649 on 1 procs for 1000 steps with 2000 atoms Performance: 3.846 ns/day, 6.240 hours/ns, 44.514 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 | 22.069 | 22.069 | 22.069 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06753 | 0.06753 | 0.06753 | 0.0 | 0.30 Output | 9.7723e-05 | 9.7723e-05 | 9.7723e-05 | 0.0 | 0.00 Modify | 0.29053 | 0.29053 | 0.29053 | 0.0 | 1.29 Other | | 0.03803 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224100.0 ave 224100 max 224100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224100 Ave neighs/atom = 112.05000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.040228558192, Press = -1.02918409068981 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17669.163 -17669.163 -17734.046 -17734.046 251.10628 251.10628 31865.576 31865.576 239.18063 239.18063 91000 -17670.021 -17670.021 -17734.114 -17734.114 248.04683 248.04683 31867.047 31867.047 -407.59582 -407.59582 Loop time of 22.4643 on 1 procs for 1000 steps with 2000 atoms Performance: 3.846 ns/day, 6.240 hours/ns, 44.515 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 | 22.069 | 22.069 | 22.069 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067004 | 0.067004 | 0.067004 | 0.0 | 0.30 Output | 9.7021e-05 | 9.7021e-05 | 9.7021e-05 | 0.0 | 0.00 Modify | 0.29049 | 0.29049 | 0.29049 | 0.0 | 1.29 Other | | 0.03801 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224082.0 ave 224082 max 224082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224082 Ave neighs/atom = 112.04100 Neighbor list builds = 0 Dangerous builds = 0 31862.9518861331 LAMMPS calculation completed