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 = 3.5657198 3.5657198 3.5657198 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657198 35.657198 35.657198) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657198 35.657198 35.657198) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 45335.8374670428 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_992900971352_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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58723.778 -58723.778 -58985.523 -58985.523 253.15 253.15 45335.837 45335.837 6166.8782 6166.8782 1000 -58438.003 -58438.003 -58711.764 -58711.764 264.77196 264.77196 45559.982 45559.982 -2497.9383 -2497.9383 Loop time of 266.261 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 73.961 hours/ns, 3.756 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.7 | 264.7 | 264.7 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19015 | 0.19015 | 0.19015 | 0.0 | 0.07 Output | 0.00054658 | 0.00054658 | 0.00054658 | 0.0 | 0.00 Modify | 1.2012 | 1.2012 | 1.2012 | 0.0 | 0.45 Other | | 0.1644 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58438.003 -58438.003 -58711.764 -58711.764 264.77196 264.77196 45559.982 45559.982 -2497.9383 -2497.9383 2000 -58464.596 -58464.596 -58716.159 -58716.159 243.30235 243.30235 45521.792 45521.792 399.54374 399.54374 Loop time of 263.689 on 1 procs for 1000 steps with 8000 atoms Performance: 0.328 ns/day, 73.247 hours/ns, 3.792 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 | 262.17 | 262.17 | 262.17 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1897 | 0.1897 | 0.1897 | 0.0 | 0.07 Output | 0.00027117 | 0.00027117 | 0.00027117 | 0.0 | 0.00 Modify | 1.1669 | 1.1669 | 1.1669 | 0.0 | 0.44 Other | | 0.1576 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58464.596 -58464.596 -58716.159 -58716.159 243.30235 243.30235 45521.792 45521.792 399.54374 399.54374 3000 -58453.719 -58453.719 -58713.63 -58713.63 251.37656 251.37656 45517.769 45517.769 1123.1471 1123.1471 Loop time of 264.659 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.516 hours/ns, 3.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.15 | 263.15 | 263.15 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18668 | 0.18668 | 0.18668 | 0.0 | 0.07 Output | 0.00026476 | 0.00026476 | 0.00026476 | 0.0 | 0.00 Modify | 1.1619 | 1.1619 | 1.1619 | 0.0 | 0.44 Other | | 0.1561 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58453.719 -58453.719 -58713.63 -58713.63 251.37656 251.37656 45517.769 45517.769 1123.1471 1123.1471 4000 -58455.751 -58455.751 -58721.655 -58721.655 257.17233 257.17233 45543.735 45543.735 -1732.3603 -1732.3603 Loop time of 251.681 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.911 hours/ns, 3.973 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.24 | 250.24 | 250.24 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18115 | 0.18115 | 0.18115 | 0.0 | 0.07 Output | 0.00026664 | 0.00026664 | 0.00026664 | 0.0 | 0.00 Modify | 1.113 | 1.113 | 1.113 | 0.0 | 0.44 Other | | 0.1488 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58455.751 -58455.751 -58721.655 -58721.655 257.17233 257.17233 45543.735 45543.735 -1732.3603 -1732.3603 5000 -58460.258 -58460.258 -58722.911 -58722.911 254.02758 254.02758 45504.11 45504.11 2197.9182 2197.9182 Loop time of 245.113 on 1 procs for 1000 steps with 8000 atoms Performance: 0.352 ns/day, 68.087 hours/ns, 4.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.7 | 243.7 | 243.7 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17602 | 0.17602 | 0.17602 | 0.0 | 0.07 Output | 0.0002349 | 0.0002349 | 0.0002349 | 0.0 | 0.00 Modify | 1.0905 | 1.0905 | 1.0905 | 0.0 | 0.44 Other | | 0.1477 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.508100358151, Press = -598.93879809358 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58460.258 -58460.258 -58722.911 -58722.911 254.02758 254.02758 45504.11 45504.11 2197.9182 2197.9182 6000 -58451.821 -58451.821 -58716.944 -58716.944 256.41728 256.41728 45547.744 45547.744 -1791.3346 -1791.3346 Loop time of 251.791 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.942 hours/ns, 3.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.32 | 250.32 | 250.32 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18077 | 0.18077 | 0.18077 | 0.0 | 0.07 Output | 0.00022362 | 0.00022362 | 0.00022362 | 0.0 | 0.00 Modify | 1.1414 | 1.1414 | 1.1414 | 0.0 | 0.45 Other | | 0.1494 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868000359414, Press = 32.2988719845145 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58451.821 -58451.821 -58716.944 -58716.944 256.41728 256.41728 45547.744 45547.744 -1791.3346 -1791.3346 7000 -58461.293 -58461.293 -58723.223 -58723.223 253.32905 253.32905 45536.022 45536.022 -1029.9235 -1029.9235 Loop time of 255.343 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.929 hours/ns, 3.916 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.85 | 253.85 | 253.85 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18213 | 0.18213 | 0.18213 | 0.0 | 0.07 Output | 0.0002189 | 0.0002189 | 0.0002189 | 0.0 | 0.00 Modify | 1.1574 | 1.1574 | 1.1574 | 0.0 | 0.45 Other | | 0.1508 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.002802028832, Press = -56.9560340953146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58461.293 -58461.293 -58723.223 -58723.223 253.32905 253.32905 45536.022 45536.022 -1029.9235 -1029.9235 8000 -58453.384 -58453.384 -58717.798 -58717.798 255.73139 255.73139 45513.466 45513.466 1324.462 1324.462 Loop time of 251.627 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.896 hours/ns, 3.974 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.16 | 250.16 | 250.16 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17982 | 0.17982 | 0.17982 | 0.0 | 0.07 Output | 0.00022063 | 0.00022063 | 0.00022063 | 0.0 | 0.00 Modify | 1.138 | 1.138 | 1.138 | 0.0 | 0.45 Other | | 0.1476 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.123215387185, Press = -7.05313085574358 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58453.384 -58453.384 -58717.798 -58717.798 255.73139 255.73139 45513.466 45513.466 1324.462 1324.462 9000 -58457.834 -58457.834 -58725.821 -58725.821 259.18712 259.18712 45539.663 45539.663 -1407.017 -1407.017 Loop time of 255.609 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 71.002 hours/ns, 3.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.12 | 254.12 | 254.12 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18281 | 0.18281 | 0.18281 | 0.0 | 0.07 Output | 0.00022168 | 0.00022168 | 0.00022168 | 0.0 | 0.00 Modify | 1.1532 | 1.1532 | 1.1532 | 0.0 | 0.45 Other | | 0.1507 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.041942266114, Press = -10.9728623301107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58457.834 -58457.834 -58725.821 -58725.821 259.18712 259.18712 45539.663 45539.663 -1407.017 -1407.017 10000 -58459.49 -58459.49 -58719.918 -58719.918 251.8762 251.8762 45515.053 45515.053 1125.3821 1125.3821 Loop time of 264.212 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.392 hours/ns, 3.785 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.67 | 262.67 | 262.67 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1889 | 0.1889 | 0.1889 | 0.0 | 0.07 Output | 0.00022086 | 0.00022086 | 0.00022086 | 0.0 | 0.00 Modify | 1.1972 | 1.1972 | 1.1972 | 0.0 | 0.45 Other | | 0.1581 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.126620898898, Press = -13.0398087051889 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58459.49 -58459.49 -58719.918 -58719.918 251.8762 251.8762 45515.053 45515.053 1125.3821 1125.3821 11000 -58453.205 -58453.205 -58715.788 -58715.788 253.96075 253.96075 45531.735 45531.735 -296.56992 -296.56992 Loop time of 251.747 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.930 hours/ns, 3.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.29 | 250.29 | 250.29 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1798 | 0.1798 | 0.1798 | 0.0 | 0.07 Output | 0.00021991 | 0.00021991 | 0.00021991 | 0.0 | 0.00 Modify | 1.132 | 1.132 | 1.132 | 0.0 | 0.45 Other | | 0.1482 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.022613855432, Press = 0.476040448812045 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58453.205 -58453.205 -58715.788 -58715.788 253.96075 253.96075 45531.735 45531.735 -296.56992 -296.56992 12000 -58460.991 -58460.991 -58720.172 -58720.172 250.67089 250.67089 45544.482 45544.482 -1889.5689 -1889.5689 Loop time of 254.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.340 ns/day, 70.567 hours/ns, 3.936 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 | 252.57 | 252.57 | 252.57 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18077 | 0.18077 | 0.18077 | 0.0 | 0.07 Output | 0.00022053 | 0.00022053 | 0.00022053 | 0.0 | 0.00 Modify | 1.1425 | 1.1425 | 1.1425 | 0.0 | 0.45 Other | | 0.1491 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.994746435779, Press = -16.4801540855188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58460.991 -58460.991 -58720.172 -58720.172 250.67089 250.67089 45544.482 45544.482 -1889.5689 -1889.5689 13000 -58455.105 -58455.105 -58723.882 -58723.882 259.9512 259.9512 45490.742 45490.742 3670.164 3670.164 Loop time of 265.268 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.685 hours/ns, 3.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.72 | 263.72 | 263.72 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18903 | 0.18903 | 0.18903 | 0.0 | 0.07 Output | 0.00022248 | 0.00022248 | 0.00022248 | 0.0 | 0.00 Modify | 1.2015 | 1.2015 | 1.2015 | 0.0 | 0.45 Other | | 0.1581 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906839436841, Press = -1.02115924759394 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58455.105 -58455.105 -58723.882 -58723.882 259.9512 259.9512 45490.742 45490.742 3670.164 3670.164 14000 -58463.151 -58463.151 -58721.335 -58721.335 249.70627 249.70627 45537.136 45537.136 -1204.179 -1204.179 Loop time of 251.673 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.909 hours/ns, 3.973 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.22 | 250.22 | 250.22 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17995 | 0.17995 | 0.17995 | 0.0 | 0.07 Output | 0.00023229 | 0.00023229 | 0.00023229 | 0.0 | 0.00 Modify | 1.1269 | 1.1269 | 1.1269 | 0.0 | 0.45 Other | | 0.1459 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880781385993, Press = -3.5640612553871 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58463.151 -58463.151 -58721.335 -58721.335 249.70627 249.70627 45537.136 45537.136 -1204.179 -1204.179 15000 -58455.248 -58455.248 -58719.545 -58719.545 255.61799 255.61799 45524.455 45524.455 440.16829 440.16829 Loop time of 252.099 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 70.028 hours/ns, 3.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.64 | 250.64 | 250.64 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18011 | 0.18011 | 0.18011 | 0.0 | 0.07 Output | 0.00023825 | 0.00023825 | 0.00023825 | 0.0 | 0.00 Modify | 1.1283 | 1.1283 | 1.1283 | 0.0 | 0.45 Other | | 0.146 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.82552881714, Press = -6.01832579435855 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58455.248 -58455.248 -58719.545 -58719.545 255.61799 255.61799 45524.455 45524.455 440.16829 440.16829 16000 -58458.953 -58458.953 -58722.406 -58722.406 254.80233 254.80233 45520.155 45520.155 780.37403 780.37403 Loop time of 252.021 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 70.006 hours/ns, 3.968 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.57 | 250.57 | 250.57 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17978 | 0.17978 | 0.17978 | 0.0 | 0.07 Output | 0.00022209 | 0.00022209 | 0.00022209 | 0.0 | 0.00 Modify | 1.1292 | 1.1292 | 1.1292 | 0.0 | 0.45 Other | | 0.1466 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878093122768, Press = -1.66834987199905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58458.953 -58458.953 -58722.406 -58722.406 254.80233 254.80233 45520.155 45520.155 780.37403 780.37403 17000 -58454.432 -58454.432 -58716.325 -58716.325 253.29392 253.29392 45551.354 45551.354 -2250.6688 -2250.6688 Loop time of 251.869 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.964 hours/ns, 3.970 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 | 250.41 | 250.41 | 250.41 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17986 | 0.17986 | 0.17986 | 0.0 | 0.07 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 1.1291 | 1.1291 | 1.1291 | 0.0 | 0.45 Other | | 0.1465 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.992745489098, Press = -5.85703136687372 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58454.432 -58454.432 -58716.325 -58716.325 253.29392 253.29392 45551.354 45551.354 -2250.6688 -2250.6688 18000 -58458.112 -58458.112 -58714.308 -58714.308 247.78276 247.78276 45491.704 45491.704 3524.7391 3524.7391 Loop time of 252.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 70.003 hours/ns, 3.968 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.55 | 250.55 | 250.55 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18043 | 0.18043 | 0.18043 | 0.0 | 0.07 Output | 0.00021981 | 0.00021981 | 0.00021981 | 0.0 | 0.00 Modify | 1.1295 | 1.1295 | 1.1295 | 0.0 | 0.45 Other | | 0.1465 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996795835425, Press = -4.58337198258302 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58458.112 -58458.112 -58714.308 -58714.308 247.78276 247.78276 45491.704 45491.704 3524.7391 3524.7391 19000 -58453.799 -58453.799 -58718.975 -58718.975 256.4681 256.4681 45543.791 45543.791 -1622.389 -1622.389 Loop time of 251.978 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.994 hours/ns, 3.969 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.52 | 250.52 | 250.52 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18135 | 0.18135 | 0.18135 | 0.0 | 0.07 Output | 0.00022335 | 0.00022335 | 0.00022335 | 0.0 | 0.00 Modify | 1.1305 | 1.1305 | 1.1305 | 0.0 | 0.45 Other | | 0.147 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.986185023017, Press = 1.05309683607272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58453.799 -58453.799 -58718.975 -58718.975 256.4681 256.4681 45543.791 45543.791 -1622.389 -1622.389 20000 -58456.086 -58456.086 -58718.162 -58718.162 253.4697 253.4697 45533.687 45533.687 -613.41139 -613.41139 Loop time of 252.017 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 70.005 hours/ns, 3.968 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.55 | 250.55 | 250.55 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18096 | 0.18096 | 0.18096 | 0.0 | 0.07 Output | 0.000223 | 0.000223 | 0.000223 | 0.0 | 0.00 Modify | 1.1379 | 1.1379 | 1.1379 | 0.0 | 0.45 Other | | 0.1473 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.956875235886, Press = -6.38483782601833 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58456.086 -58456.086 -58718.162 -58718.162 253.4697 253.4697 45533.687 45533.687 -613.41139 -613.41139 21000 -58457.926 -58457.926 -58719.759 -58719.759 253.23578 253.23578 45508.475 45508.475 1842.335 1842.335 Loop time of 251.777 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.938 hours/ns, 3.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.31 | 250.31 | 250.31 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18016 | 0.18016 | 0.18016 | 0.0 | 0.07 Output | 0.00023769 | 0.00023769 | 0.00023769 | 0.0 | 0.00 Modify | 1.1382 | 1.1382 | 1.1382 | 0.0 | 0.45 Other | | 0.1469 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.984760899432, Press = -0.669833582262063 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58457.926 -58457.926 -58719.759 -58719.759 253.23578 253.23578 45508.475 45508.475 1842.335 1842.335 22000 -58454.52 -58454.52 -58717.985 -58717.985 254.81405 254.81405 45552.248 45552.248 -2422.6344 -2422.6344 Loop time of 251.859 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.961 hours/ns, 3.970 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 | 250.39 | 250.39 | 250.39 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18064 | 0.18064 | 0.18064 | 0.0 | 0.07 Output | 0.00021851 | 0.00021851 | 0.00021851 | 0.0 | 0.00 Modify | 1.1373 | 1.1373 | 1.1373 | 0.0 | 0.45 Other | | 0.1471 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.958522154235, Press = -2.71506520168566 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58454.52 -58454.52 -58717.985 -58717.985 254.81405 254.81405 45552.248 45552.248 -2422.6344 -2422.6344 23000 -58461.011 -58461.011 -58721.479 -58721.479 251.91475 251.91475 45494.139 45494.139 2989.2668 2989.2668 Loop time of 251.745 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.929 hours/ns, 3.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.28 | 250.28 | 250.28 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18039 | 0.18039 | 0.18039 | 0.0 | 0.07 Output | 0.00022545 | 0.00022545 | 0.00022545 | 0.0 | 0.00 Modify | 1.1367 | 1.1367 | 1.1367 | 0.0 | 0.45 Other | | 0.1469 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90902118475, Press = -5.7035304663377 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58461.011 -58461.011 -58721.479 -58721.479 251.91475 251.91475 45494.139 45494.139 2989.2668 2989.2668 24000 -58457.949 -58457.949 -58720.17 -58720.17 253.61056 253.61056 45528.301 45528.301 -72.599158 -72.599158 Loop time of 251.869 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.964 hours/ns, 3.970 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 | 250.41 | 250.41 | 250.41 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17972 | 0.17972 | 0.17972 | 0.0 | 0.07 Output | 0.00023926 | 0.00023926 | 0.00023926 | 0.0 | 0.00 Modify | 1.1359 | 1.1359 | 1.1359 | 0.0 | 0.45 Other | | 0.1464 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90240425277, Press = 2.8240898229238 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58457.949 -58457.949 -58720.17 -58720.17 253.61056 253.61056 45528.301 45528.301 -72.599158 -72.599158 25000 -58452.268 -58452.268 -58716.083 -58716.083 255.15198 255.15198 45542.305 45542.305 -1311.31 -1311.31 Loop time of 256.196 on 1 procs for 1000 steps with 8000 atoms Performance: 0.337 ns/day, 71.166 hours/ns, 3.903 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.71 | 254.71 | 254.71 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18396 | 0.18396 | 0.18396 | 0.0 | 0.07 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 1.154 | 1.154 | 1.154 | 0.0 | 0.45 Other | | 0.1498 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.870743306802, Press = -3.8390745710917 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58452.268 -58452.268 -58716.083 -58716.083 255.15198 255.15198 45542.305 45542.305 -1311.31 -1311.31 26000 -58457.404 -58457.404 -58720.935 -58720.935 254.87756 254.87756 45508.488 45508.488 1719.6957 1719.6957 Loop time of 251.973 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.993 hours/ns, 3.969 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.52 | 250.52 | 250.52 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17949 | 0.17949 | 0.17949 | 0.0 | 0.07 Output | 0.00023926 | 0.00023926 | 0.00023926 | 0.0 | 0.00 Modify | 1.1282 | 1.1282 | 1.1282 | 0.0 | 0.45 Other | | 0.1456 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900629221342, Press = -1.41473305425508 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58457.404 -58457.404 -58720.935 -58720.935 254.87756 254.87756 45508.488 45508.488 1719.6957 1719.6957 27000 -58451.248 -58451.248 -58715.937 -58715.937 255.99726 255.99726 45544.407 45544.407 -1526.2747 -1526.2747 Loop time of 252.079 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 70.022 hours/ns, 3.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.63 | 250.63 | 250.63 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17986 | 0.17986 | 0.17986 | 0.0 | 0.07 Output | 0.0002359 | 0.0002359 | 0.0002359 | 0.0 | 0.00 Modify | 1.127 | 1.127 | 1.127 | 0.0 | 0.45 Other | | 0.1454 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.965369084117, Press = -1.27551814842507 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58451.248 -58451.248 -58715.937 -58715.937 255.99726 255.99726 45544.407 45544.407 -1526.2747 -1526.2747 28000 -58456.045 -58456.045 -58717.529 -58717.529 252.89764 252.89764 45515.162 45515.162 1185.4976 1185.4976 Loop time of 251.977 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.994 hours/ns, 3.969 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.52 | 250.52 | 250.52 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18012 | 0.18012 | 0.18012 | 0.0 | 0.07 Output | 0.00022279 | 0.00022279 | 0.00022279 | 0.0 | 0.00 Modify | 1.1282 | 1.1282 | 1.1282 | 0.0 | 0.45 Other | | 0.1459 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.99196210412, Press = -4.95146365491068 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58456.045 -58456.045 -58717.529 -58717.529 252.89764 252.89764 45515.162 45515.162 1185.4976 1185.4976 29000 -58459.997 -58459.997 -58718.999 -58718.999 250.4972 250.4972 45502.945 45502.945 2213.3324 2213.3324 Loop time of 252.091 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 70.025 hours/ns, 3.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.64 | 250.64 | 250.64 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18005 | 0.18005 | 0.18005 | 0.0 | 0.07 Output | 0.00022177 | 0.00022177 | 0.00022177 | 0.0 | 0.00 Modify | 1.127 | 1.127 | 1.127 | 0.0 | 0.45 Other | | 0.1453 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.998756617023, Press = 2.86118546062024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58459.997 -58459.997 -58718.999 -58718.999 250.4972 250.4972 45502.945 45502.945 2213.3324 2213.3324 30000 -58454.475 -58454.475 -58717.26 -58717.26 254.15554 254.15554 45554.175 45554.175 -2550.7534 -2550.7534 Loop time of 292.902 on 1 procs for 1000 steps with 8000 atoms Performance: 0.295 ns/day, 81.362 hours/ns, 3.414 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.24 | 291.24 | 291.24 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19452 | 0.19452 | 0.19452 | 0.0 | 0.07 Output | 0.00023904 | 0.00023904 | 0.00023904 | 0.0 | 0.00 Modify | 1.2974 | 1.2974 | 1.2974 | 0.0 | 0.44 Other | | 0.1671 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.975224810861, Press = -2.60529092586482 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58454.475 -58454.475 -58717.26 -58717.26 254.15554 254.15554 45554.175 45554.175 -2550.7534 -2550.7534 31000 -58461.544 -58461.544 -58720.434 -58720.434 250.38884 250.38884 45502.469 45502.469 2168.4501 2168.4501 Loop time of 300.538 on 1 procs for 1000 steps with 8000 atoms Performance: 0.287 ns/day, 83.483 hours/ns, 3.327 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.84 | 298.84 | 298.84 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19835 | 0.19835 | 0.19835 | 0.0 | 0.07 Output | 0.00023807 | 0.00023807 | 0.00023807 | 0.0 | 0.00 Modify | 1.3292 | 1.3292 | 1.3292 | 0.0 | 0.44 Other | | 0.1723 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938945542637, Press = -1.86027878323191 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58461.544 -58461.544 -58720.434 -58720.434 250.38884 250.38884 45502.469 45502.469 2168.4501 2168.4501 32000 -58460.43 -58460.43 -58724.176 -58724.176 255.08547 255.08547 45535.655 45535.655 -982.75499 -982.75499 Loop time of 300.643 on 1 procs for 1000 steps with 8000 atoms Performance: 0.287 ns/day, 83.512 hours/ns, 3.326 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.95 | 298.95 | 298.95 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19608 | 0.19608 | 0.19608 | 0.0 | 0.07 Output | 0.00023942 | 0.00023942 | 0.00023942 | 0.0 | 0.00 Modify | 1.3304 | 1.3304 | 1.3304 | 0.0 | 0.44 Other | | 0.1711 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938345594324, Press = 0.0609935273489987 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58460.43 -58460.43 -58724.176 -58724.176 255.08547 255.08547 45535.655 45535.655 -982.75499 -982.75499 33000 -58456.399 -58456.399 -58719.835 -58719.835 254.78513 254.78513 45535.436 45535.436 -827.74436 -827.74436 Loop time of 275.309 on 1 procs for 1000 steps with 8000 atoms Performance: 0.314 ns/day, 76.475 hours/ns, 3.632 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.74 | 273.74 | 273.74 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18777 | 0.18777 | 0.18777 | 0.0 | 0.07 Output | 0.00022155 | 0.00022155 | 0.00022155 | 0.0 | 0.00 Modify | 1.2247 | 1.2247 | 1.2247 | 0.0 | 0.44 Other | | 0.1581 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.949299241988, Press = -3.38302800376233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58456.399 -58456.399 -58719.835 -58719.835 254.78513 254.78513 45535.436 45535.436 -827.74436 -827.74436 34000 -58457.678 -58457.678 -58719.023 -58719.023 252.76258 252.76258 45478.756 45478.756 4579.504 4579.504 Loop time of 252.107 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 70.030 hours/ns, 3.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.65 | 250.65 | 250.65 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17973 | 0.17973 | 0.17973 | 0.0 | 0.07 Output | 0.00023399 | 0.00023399 | 0.00023399 | 0.0 | 0.00 Modify | 1.1293 | 1.1293 | 1.1293 | 0.0 | 0.45 Other | | 0.1457 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.943511460102, Press = 1.06539679556162 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58457.678 -58457.678 -58719.023 -58719.023 252.76258 252.76258 45478.756 45478.756 4579.504 4579.504 35000 -58464.868 -58464.868 -58723.933 -58723.933 250.55757 250.55757 45558.519 45558.519 -3365.1978 -3365.1978 Loop time of 251.976 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.993 hours/ns, 3.969 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.52 | 250.52 | 250.52 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17993 | 0.17993 | 0.17993 | 0.0 | 0.07 Output | 0.00022061 | 0.00022061 | 0.00022061 | 0.0 | 0.00 Modify | 1.1272 | 1.1272 | 1.1272 | 0.0 | 0.45 Other | | 0.1468 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933507129178, Press = -0.984452248363973 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58464.868 -58464.868 -58723.933 -58723.933 250.55757 250.55757 45558.519 45558.519 -3365.1978 -3365.1978 36000 -58453.098 -58453.098 -58718.399 -58718.399 256.58909 256.58909 45516.33 45516.33 950.58406 950.58406 Loop time of 258.088 on 1 procs for 1000 steps with 8000 atoms Performance: 0.335 ns/day, 71.691 hours/ns, 3.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.59 | 256.59 | 256.59 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18459 | 0.18459 | 0.18459 | 0.0 | 0.07 Output | 0.00023205 | 0.00023205 | 0.00023205 | 0.0 | 0.00 Modify | 1.1599 | 1.1599 | 1.1599 | 0.0 | 0.45 Other | | 0.1512 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917779174548, Press = -1.97389819047365 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58453.098 -58453.098 -58718.399 -58718.399 256.58909 256.58909 45516.33 45516.33 950.58406 950.58406 37000 -58460.136 -58460.136 -58722.996 -58722.996 254.22848 254.22848 45525.315 45525.315 -43.402475 -43.402475 Loop time of 249.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.346 ns/day, 69.295 hours/ns, 4.009 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.02 | 248.02 | 248.02 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17801 | 0.17801 | 0.17801 | 0.0 | 0.07 Output | 0.00023118 | 0.00023118 | 0.00023118 | 0.0 | 0.00 Modify | 1.1196 | 1.1196 | 1.1196 | 0.0 | 0.45 Other | | 0.1471 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924651701755, Press = -0.00537261370908889 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58460.136 -58460.136 -58722.996 -58722.996 254.22848 254.22848 45525.315 45525.315 -43.402475 -43.402475 38000 -58453.857 -58453.857 -58715.336 -58715.336 252.89265 252.89265 45544.243 45544.243 -1473.4593 -1473.4593 Loop time of 251.742 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.928 hours/ns, 3.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.26 | 250.26 | 250.26 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18203 | 0.18203 | 0.18203 | 0.0 | 0.07 Output | 0.0003606 | 0.0003606 | 0.0003606 | 0.0 | 0.00 Modify | 1.1435 | 1.1435 | 1.1435 | 0.0 | 0.45 Other | | 0.1562 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924364163017, Press = -2.30645790128741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58453.857 -58453.857 -58715.336 -58715.336 252.89265 252.89265 45544.243 45544.243 -1473.4593 -1473.4593 39000 -58459.164 -58459.164 -58721.784 -58721.784 253.99631 253.99631 45478.409 45478.409 4491.5125 4491.5125 Loop time of 251.425 on 1 procs for 1000 steps with 8000 atoms Performance: 0.344 ns/day, 69.840 hours/ns, 3.977 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.95 | 249.95 | 249.95 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18174 | 0.18174 | 0.18174 | 0.0 | 0.07 Output | 0.00024022 | 0.00024022 | 0.00024022 | 0.0 | 0.00 Modify | 1.1376 | 1.1376 | 1.1376 | 0.0 | 0.45 Other | | 0.1529 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911433251618, Press = -0.363234482821218 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58459.164 -58459.164 -58721.784 -58721.784 253.99631 253.99631 45478.409 45478.409 4491.5125 4491.5125 40000 -58455.882 -58455.882 -58719.217 -58719.217 254.6879 254.6879 45562.913 45562.913 -3406.8504 -3406.8504 Loop time of 274.664 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.296 hours/ns, 3.641 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.08 | 273.08 | 273.08 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1895 | 0.1895 | 0.1895 | 0.0 | 0.07 Output | 0.00024169 | 0.00024169 | 0.00024169 | 0.0 | 0.00 Modify | 1.2285 | 1.2285 | 1.2285 | 0.0 | 0.45 Other | | 0.1655 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900750852016, Press = 0.404504635586732 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58455.882 -58455.882 -58719.217 -58719.217 254.6879 254.6879 45562.913 45562.913 -3406.8504 -3406.8504 41000 -58454.701 -58454.701 -58715.714 -58715.714 252.4418 252.4418 45524.007 45524.007 451.08083 451.08083 Loop time of 300.005 on 1 procs for 1000 steps with 8000 atoms Performance: 0.288 ns/day, 83.335 hours/ns, 3.333 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.3 | 298.3 | 298.3 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1996 | 0.1996 | 0.1996 | 0.0 | 0.07 Output | 0.00025873 | 0.00025873 | 0.00025873 | 0.0 | 0.00 Modify | 1.3276 | 1.3276 | 1.3276 | 0.0 | 0.44 Other | | 0.1793 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878567067235, Press = -1.81643003430149 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58454.701 -58454.701 -58715.714 -58715.714 252.4418 252.4418 45524.007 45524.007 451.08083 451.08083 42000 -58460.136 -58460.136 -58718.916 -58718.916 250.28212 250.28212 45518.92 45518.92 639.24647 639.24647 Loop time of 274.198 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.166 hours/ns, 3.647 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.63 | 272.63 | 272.63 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18954 | 0.18954 | 0.18954 | 0.0 | 0.07 Output | 0.00022869 | 0.00022869 | 0.00022869 | 0.0 | 0.00 Modify | 1.2196 | 1.2196 | 1.2196 | 0.0 | 0.44 Other | | 0.1639 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.88828995982, Press = -0.133908525313598 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58460.136 -58460.136 -58718.916 -58718.916 250.28212 250.28212 45518.92 45518.92 639.24647 639.24647 43000 -58452.721 -58452.721 -58715.506 -58715.506 254.15598 254.15598 45551.773 45551.773 -2130.3324 -2130.3324 Loop time of 251.726 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.924 hours/ns, 3.973 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.26 | 250.26 | 250.26 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18195 | 0.18195 | 0.18195 | 0.0 | 0.07 Output | 0.00022819 | 0.00022819 | 0.00022819 | 0.0 | 0.00 Modify | 1.1337 | 1.1337 | 1.1337 | 0.0 | 0.45 Other | | 0.1533 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.919201919367, Press = -1.53181782600924 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58452.721 -58452.721 -58715.506 -58715.506 254.15598 254.15598 45551.773 45551.773 -2130.3324 -2130.3324 44000 -58459.236 -58459.236 -58717.616 -58717.616 249.89477 249.89477 45487.02 45487.02 3889.9266 3889.9266 Loop time of 251.203 on 1 procs for 1000 steps with 8000 atoms Performance: 0.344 ns/day, 69.779 hours/ns, 3.981 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 | 249.73 | 249.73 | 249.73 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18145 | 0.18145 | 0.18145 | 0.0 | 0.07 Output | 0.00022545 | 0.00022545 | 0.00022545 | 0.0 | 0.00 Modify | 1.1371 | 1.1371 | 1.1371 | 0.0 | 0.45 Other | | 0.1533 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.941009114019, Press = -1.33788650524475 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58459.236 -58459.236 -58717.616 -58717.616 249.89477 249.89477 45487.02 45487.02 3889.9266 3889.9266 45000 -58458.168 -58458.168 -58719.804 -58719.804 253.04435 253.04435 45545.482 45545.482 -1711.8813 -1711.8813 Loop time of 251.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.344 ns/day, 69.839 hours/ns, 3.977 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.95 | 249.95 | 249.95 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18222 | 0.18222 | 0.18222 | 0.0 | 0.07 Output | 0.00023054 | 0.00023054 | 0.00023054 | 0.0 | 0.00 Modify | 1.139 | 1.139 | 1.139 | 0.0 | 0.45 Other | | 0.1533 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.958274780173, Press = 0.838441374727434 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58458.168 -58458.168 -58719.804 -58719.804 253.04435 253.04435 45545.482 45545.482 -1711.8813 -1711.8813 46000 -58450.592 -58450.592 -58712.031 -58712.031 252.85458 252.85458 45532.39 45532.39 -117.15329 -117.15329 Loop time of 251.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.894 hours/ns, 3.974 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.14 | 250.14 | 250.14 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18226 | 0.18226 | 0.18226 | 0.0 | 0.07 Output | 0.00022696 | 0.00022696 | 0.00022696 | 0.0 | 0.00 Modify | 1.1392 | 1.1392 | 1.1392 | 0.0 | 0.45 Other | | 0.1537 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.965089880754, Press = -1.54593154851471 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58450.592 -58450.592 -58712.031 -58712.031 252.85458 252.85458 45532.39 45532.39 -117.15329 -117.15329 47000 -58459.029 -58459.029 -58720.17 -58720.17 252.56612 252.56612 45516.813 45516.813 959.09802 959.09802 Loop time of 251.546 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.874 hours/ns, 3.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.07 | 250.07 | 250.07 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18178 | 0.18178 | 0.18178 | 0.0 | 0.07 Output | 0.00022833 | 0.00022833 | 0.00022833 | 0.0 | 0.00 Modify | 1.1385 | 1.1385 | 1.1385 | 0.0 | 0.45 Other | | 0.1535 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.993714968454, Press = -0.408146569080409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58459.029 -58459.029 -58720.17 -58720.17 252.56612 252.56612 45516.813 45516.813 959.09802 959.09802 48000 -58446.875 -58446.875 -58714.259 -58714.259 258.60374 258.60374 45545.969 45545.969 -1367.543 -1367.543 Loop time of 251.755 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.932 hours/ns, 3.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.29 | 250.29 | 250.29 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18098 | 0.18098 | 0.18098 | 0.0 | 0.07 Output | 0.0002444 | 0.0002444 | 0.0002444 | 0.0 | 0.00 Modify | 1.1365 | 1.1365 | 1.1365 | 0.0 | 0.45 Other | | 0.1518 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.011365183478, Press = -0.809838445006628 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58446.875 -58446.875 -58714.259 -58714.259 258.60374 258.60374 45545.969 45545.969 -1367.543 -1367.543 49000 -58459.529 -58459.529 -58718.169 -58718.169 250.14658 250.14658 45510.537 45510.537 1554.9017 1554.9017 Loop time of 251.579 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.883 hours/ns, 3.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.11 | 250.11 | 250.11 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18134 | 0.18134 | 0.18134 | 0.0 | 0.07 Output | 0.00022866 | 0.00022866 | 0.00022866 | 0.0 | 0.00 Modify | 1.1356 | 1.1356 | 1.1356 | 0.0 | 0.45 Other | | 0.1514 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.029462281614, Press = -1.62563754529097 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58459.529 -58459.529 -58718.169 -58718.169 250.14658 250.14658 45510.537 45510.537 1554.9017 1554.9017 50000 -58453.809 -58453.809 -58715.745 -58715.745 253.33474 253.33474 45529.64 45529.64 -135.6288 -135.6288 Loop time of 251.603 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.890 hours/ns, 3.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.13 | 250.13 | 250.13 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18168 | 0.18168 | 0.18168 | 0.0 | 0.07 Output | 0.0002417 | 0.0002417 | 0.0002417 | 0.0 | 0.00 Modify | 1.1352 | 1.1352 | 1.1352 | 0.0 | 0.45 Other | | 0.1513 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.042934212123, Press = 0.967494547813885 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58453.809 -58453.809 -58715.745 -58715.745 253.33474 253.33474 45529.64 45529.64 -135.6288 -135.6288 51000 -58457.576 -58457.576 -58715.191 -58715.191 249.1552 249.1552 45544.473 45544.473 -1574.8745 -1574.8745 Loop time of 251.859 on 1 procs for 1000 steps with 8000 atoms Performance: 0.343 ns/day, 69.961 hours/ns, 3.970 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 | 250.39 | 250.39 | 250.39 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18231 | 0.18231 | 0.18231 | 0.0 | 0.07 Output | 0.00022992 | 0.00022992 | 0.00022992 | 0.0 | 0.00 Modify | 1.1366 | 1.1366 | 1.1366 | 0.0 | 0.45 Other | | 0.1516 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.046283280428, Press = -1.93767107756022 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58457.576 -58457.576 -58715.191 -58715.191 249.1552 249.1552 45544.473 45544.473 -1574.8745 -1574.8745 52000 -58456.277 -58456.277 -58720.473 -58720.473 255.52045 255.52045 45503.625 45503.625 2242.5761 2242.5761 Loop time of 250.856 on 1 procs for 1000 steps with 8000 atoms Performance: 0.344 ns/day, 69.682 hours/ns, 3.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.39 | 249.39 | 249.39 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18067 | 0.18067 | 0.18067 | 0.0 | 0.07 Output | 0.00023882 | 0.00023882 | 0.00023882 | 0.0 | 0.00 Modify | 1.1302 | 1.1302 | 1.1302 | 0.0 | 0.45 Other | | 0.1509 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.045888247179, Press = -0.243035509264186 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58456.277 -58456.277 -58720.473 -58720.473 255.52045 255.52045 45503.625 45503.625 2242.5761 2242.5761 53000 -58452.857 -58452.857 -58719.936 -58719.936 258.30944 258.30944 45549.123 45549.123 -1992.3874 -1992.3874 Loop time of 250.908 on 1 procs for 1000 steps with 8000 atoms Performance: 0.344 ns/day, 69.697 hours/ns, 3.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.45 | 249.45 | 249.45 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18092 | 0.18092 | 0.18092 | 0.0 | 0.07 Output | 0.0002279 | 0.0002279 | 0.0002279 | 0.0 | 0.00 Modify | 1.13 | 1.13 | 1.13 | 0.0 | 0.45 Other | | 0.1504 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.044968851436, Press = -0.434856325183477 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58452.857 -58452.857 -58719.936 -58719.936 258.30944 258.30944 45549.123 45549.123 -1992.3874 -1992.3874 54000 -58460.79 -58460.79 -58717.897 -58717.897 248.66425 248.66425 45518.239 45518.239 817.1672 817.1672 Loop time of 250.696 on 1 procs for 1000 steps with 8000 atoms Performance: 0.345 ns/day, 69.638 hours/ns, 3.989 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.24 | 249.24 | 249.24 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18037 | 0.18037 | 0.18037 | 0.0 | 0.07 Output | 0.00023982 | 0.00023982 | 0.00023982 | 0.0 | 0.00 Modify | 1.1278 | 1.1278 | 1.1278 | 0.0 | 0.45 Other | | 0.1487 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.049352682897, Press = -1.47477005294155 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58460.79 -58460.79 -58717.897 -58717.897 248.66425 248.66425 45518.239 45518.239 817.1672 817.1672 55000 -58457.793 -58457.793 -58717.01 -58717.01 250.7048 250.7048 45522.361 45522.361 552.24555 552.24555 Loop time of 251.043 on 1 procs for 1000 steps with 8000 atoms Performance: 0.344 ns/day, 69.734 hours/ns, 3.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.58 | 249.58 | 249.58 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18133 | 0.18133 | 0.18133 | 0.0 | 0.07 Output | 0.00022409 | 0.00022409 | 0.00022409 | 0.0 | 0.00 Modify | 1.1303 | 1.1303 | 1.1303 | 0.0 | 0.45 Other | | 0.15 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 45527.057407512 LAMMPS calculation completed ghbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58289.847 -58289.847 -58636.049 -58636.049 334.83342 334.83342 45567.756 45567.756 2067.6073 2067.6073 56000 -58288.791 -58288.791 -58634.84 -58634.84 334.68576 334.68576 45587.742 45587.742 -51.83291 -51.83291 Loop time of 124.863 on 1 procs for 1000 steps with 8000 atoms Performance: 0.692 ns/day, 34.684 hours/ns, 8.009 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.12 | 124.12 | 124.12 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090311 | 0.090311 | 0.090311 | 0.0 | 0.07 Output | 0.0001332 | 0.0001332 | 0.0001332 | 0.0 | 0.00 Modify | 0.56888 | 0.56888 | 0.56888 | 0.0 | 0.46 Other | | 0.08425 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264008 Ave neighs/atom = 158.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.736035593847, Press = 2.17525999863222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58288.791 -58288.791 -58634.84 -58634.84 334.68576 334.68576 45587.742 45587.742 -51.83291 -51.83291 57000 -58280.748 -58280.748 -58628.734 -58628.734 336.55957 336.55957 45601.798 45601.798 -812.60659 -812.60659 Loop time of 125.351 on 1 procs for 1000 steps with 8000 atoms Performance: 0.689 ns/day, 34.820 hours/ns, 7.978 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.6 | 124.6 | 124.6 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090729 | 0.090729 | 0.090729 | 0.0 | 0.07 Output | 0.000146 | 0.000146 | 0.000146 | 0.0 | 0.00 Modify | 0.57146 | 0.57146 | 0.57146 | 0.0 | 0.46 Other | | 0.08688 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264008 Ave neighs/atom = 158.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757886466213, Press = -0.697960959556646 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58280.748 -58280.748 -58628.734 -58628.734 336.55957 336.55957 45601.798 45601.798 -812.60659 -812.60659 58000 -58290.809 -58290.809 -58636.277 -58636.277 334.12369 334.12369 45575.383 45575.383 1099.8294 1099.8294 Loop time of 156.423 on 1 procs for 1000 steps with 8000 atoms Performance: 0.552 ns/day, 43.451 hours/ns, 6.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.51 | 155.51 | 155.51 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10931 | 0.10931 | 0.10931 | 0.0 | 0.07 Output | 0.00012403 | 0.00012403 | 0.00012403 | 0.0 | 0.00 Modify | 0.7014 | 0.7014 | 0.7014 | 0.0 | 0.45 Other | | 0.1014 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.779163428931, Press = 0.762984413235024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58290.809 -58290.809 -58636.277 -58636.277 334.12369 334.12369 45575.383 45575.383 1099.8294 1099.8294 59000 -58299.419 -58299.419 -58638.326 -58638.326 327.7782 327.7782 45601.261 45601.261 -1515.3681 -1515.3681 Loop time of 121.981 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.884 hours/ns, 8.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.26 | 121.26 | 121.26 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087616 | 0.087616 | 0.087616 | 0.0 | 0.07 Output | 0.00012754 | 0.00012754 | 0.00012754 | 0.0 | 0.00 Modify | 0.55267 | 0.55267 | 0.55267 | 0.0 | 0.45 Other | | 0.07853 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776805202321, Press = -0.244301934356805 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58299.419 -58299.419 -58638.326 -58638.326 327.7782 327.7782 45601.261 45601.261 -1515.3681 -1515.3681 60000 -58286.486 -58286.486 -58631.759 -58631.759 333.93554 333.93554 45566.108 45566.108 2253.4164 2253.4164 Loop time of 122.424 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 34.007 hours/ns, 8.168 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.7 | 121.7 | 121.7 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088017 | 0.088017 | 0.088017 | 0.0 | 0.07 Output | 0.00012849 | 0.00012849 | 0.00012849 | 0.0 | 0.00 Modify | 0.55522 | 0.55522 | 0.55522 | 0.0 | 0.45 Other | | 0.07931 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264008 Ave neighs/atom = 158.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764943393117, Press = 0.339472248024001 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58286.486 -58286.486 -58631.759 -58631.759 333.93554 333.93554 45566.108 45566.108 2253.4164 2253.4164 61000 -58295.55 -58295.55 -58638.938 -58638.938 332.11272 332.11272 45625.85 45625.85 -3778.768 -3778.768 Loop time of 122.004 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.890 hours/ns, 8.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.29 | 121.29 | 121.29 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08757 | 0.08757 | 0.08757 | 0.0 | 0.07 Output | 0.00012924 | 0.00012924 | 0.00012924 | 0.0 | 0.00 Modify | 0.55245 | 0.55245 | 0.55245 | 0.0 | 0.45 Other | | 0.07793 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746725811577, Press = 0.692864688748249 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58295.55 -58295.55 -58638.938 -58638.938 332.11272 332.11272 45625.85 45625.85 -3778.768 -3778.768 62000 -58292.463 -58292.463 -58635.798 -58635.798 332.06156 332.06156 45557.311 45557.311 2992.1354 2992.1354 Loop time of 122.119 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.922 hours/ns, 8.189 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 | 121.4 | 121.4 | 121.4 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088039 | 0.088039 | 0.088039 | 0.0 | 0.07 Output | 0.00012631 | 0.00012631 | 0.00012631 | 0.0 | 0.00 Modify | 0.55336 | 0.55336 | 0.55336 | 0.0 | 0.45 Other | | 0.07943 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760708819212, Press = -1.08256841739156 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58292.463 -58292.463 -58635.798 -58635.798 332.06156 332.06156 45557.311 45557.311 2992.1354 2992.1354 63000 -58283.795 -58283.795 -58627.496 -58627.496 332.41413 332.41413 45595.365 45595.365 -334.98219 -334.98219 Loop time of 122.272 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.965 hours/ns, 8.178 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.55 | 121.55 | 121.55 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087851 | 0.087851 | 0.087851 | 0.0 | 0.07 Output | 0.00012846 | 0.00012846 | 0.00012846 | 0.0 | 0.00 Modify | 0.55299 | 0.55299 | 0.55299 | 0.0 | 0.45 Other | | 0.07911 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777714920795, Press = 0.867500094636187 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58283.795 -58283.795 -58627.496 -58627.496 332.41413 332.41413 45595.365 45595.365 -334.98219 -334.98219 64000 -58295.654 -58295.654 -58637.669 -58637.669 330.78375 330.78375 45587.722 45587.722 -318.91323 -318.91323 Loop time of 121.901 on 1 procs for 1000 steps with 8000 atoms Performance: 0.709 ns/day, 33.861 hours/ns, 8.203 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 | 121.18 | 121.18 | 121.18 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087678 | 0.087678 | 0.087678 | 0.0 | 0.07 Output | 0.00013454 | 0.00013454 | 0.00013454 | 0.0 | 0.00 Modify | 0.55354 | 0.55354 | 0.55354 | 0.0 | 0.45 Other | | 0.07842 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264012 Ave neighs/atom = 158.00150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776333008885, Press = -0.361957453047778 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58295.654 -58295.654 -58637.669 -58637.669 330.78375 330.78375 45587.722 45587.722 -318.91323 -318.91323 65000 -58287.679 -58287.679 -58632.791 -58632.791 333.779 333.779 45582.475 45582.475 651.90551 651.90551 Loop time of 122.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 33.978 hours/ns, 8.175 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 | 121.6 | 121.6 | 121.6 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087982 | 0.087982 | 0.087982 | 0.0 | 0.07 Output | 0.00012644 | 0.00012644 | 0.00012644 | 0.0 | 0.00 Modify | 0.55486 | 0.55486 | 0.55486 | 0.0 | 0.45 Other | | 0.07971 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264010 Ave neighs/atom = 158.00125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746439216726, Press = 0.845950942276138 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58287.679 -58287.679 -58632.791 -58632.791 333.779 333.779 45582.475 45582.475 651.90551 651.90551 66000 -58291.831 -58291.831 -58634.353 -58634.353 331.27476 331.27476 45608.756 45608.756 -2062.8773 -2062.8773 Loop time of 123.112 on 1 procs for 1000 steps with 8000 atoms Performance: 0.702 ns/day, 34.198 hours/ns, 8.123 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.39 | 122.39 | 122.39 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088765 | 0.088765 | 0.088765 | 0.0 | 0.07 Output | 0.00012816 | 0.00012816 | 0.00012816 | 0.0 | 0.00 Modify | 0.55657 | 0.55657 | 0.55657 | 0.0 | 0.45 Other | | 0.07951 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748606093294, Press = -0.788009173978486 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58291.831 -58291.831 -58634.353 -58634.353 331.27476 331.27476 45608.756 45608.756 -2062.8773 -2062.8773 67000 -58284.221 -58284.221 -58631.673 -58631.673 336.04243 336.04243 45542.208 45542.208 4777.0674 4777.0674 Loop time of 123.346 on 1 procs for 1000 steps with 8000 atoms Performance: 0.700 ns/day, 34.263 hours/ns, 8.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.62 | 122.62 | 122.62 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088707 | 0.088707 | 0.088707 | 0.0 | 0.07 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.5572 | 0.5572 | 0.5572 | 0.0 | 0.45 Other | | 0.07982 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748984294861, Press = 1.12444915978762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58284.221 -58284.221 -58631.673 -58631.673 336.04243 336.04243 45542.208 45542.208 4777.0674 4777.0674 68000 -58299.828 -58299.828 -58632.091 -58632.091 321.35213 321.35213 45623.642 45623.642 -3529.635 -3529.635 Loop time of 123.265 on 1 procs for 1000 steps with 8000 atoms Performance: 0.701 ns/day, 34.240 hours/ns, 8.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.54 | 122.54 | 122.54 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088089 | 0.088089 | 0.088089 | 0.0 | 0.07 Output | 0.00013348 | 0.00013348 | 0.00013348 | 0.0 | 0.00 Modify | 0.55811 | 0.55811 | 0.55811 | 0.0 | 0.45 Other | | 0.08062 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.744784005637, Press = 0.107637486266865 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58299.828 -58299.828 -58632.091 -58632.091 321.35213 321.35213 45623.642 45623.642 -3529.635 -3529.635 69000 -58286.729 -58286.729 -58633.28 -58633.28 335.17092 335.17092 45563.064 45563.064 2510.3168 2510.3168 Loop time of 123.349 on 1 procs for 1000 steps with 8000 atoms Performance: 0.700 ns/day, 34.264 hours/ns, 8.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.62 | 122.62 | 122.62 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088571 | 0.088571 | 0.088571 | 0.0 | 0.07 Output | 0.00012564 | 0.00012564 | 0.00012564 | 0.0 | 0.00 Modify | 0.55777 | 0.55777 | 0.55777 | 0.0 | 0.45 Other | | 0.07869 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.7349869269, Press = -0.266360699000242 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58286.729 -58286.729 -58633.28 -58633.28 335.17092 335.17092 45563.064 45563.064 2510.3168 2510.3168 70000 -58289.559 -58289.559 -58630.058 -58630.058 329.31859 329.31859 45607.679 45607.679 -1804.7109 -1804.7109 Loop time of 122.341 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 33.983 hours/ns, 8.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.62 | 121.62 | 121.62 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087973 | 0.087973 | 0.087973 | 0.0 | 0.07 Output | 0.00012931 | 0.00012931 | 0.00012931 | 0.0 | 0.00 Modify | 0.55447 | 0.55447 | 0.55447 | 0.0 | 0.45 Other | | 0.07798 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.722957192048, Press = 0.847227017456143 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58289.559 -58289.559 -58630.058 -58630.058 329.31859 329.31859 45607.679 45607.679 -1804.7109 -1804.7109 71000 -58289.878 -58289.878 -58634.611 -58634.611 333.41264 333.41264 45577.872 45577.872 1078.7556 1078.7556 Loop time of 122.859 on 1 procs for 1000 steps with 8000 atoms Performance: 0.703 ns/day, 34.127 hours/ns, 8.139 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.13 | 122.13 | 122.13 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088482 | 0.088482 | 0.088482 | 0.0 | 0.07 Output | 0.00012834 | 0.00012834 | 0.00012834 | 0.0 | 0.00 Modify | 0.55627 | 0.55627 | 0.55627 | 0.0 | 0.45 Other | | 0.07948 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.736343055802, Press = -0.732206674731246 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58289.878 -58289.878 -58634.611 -58634.611 333.41264 333.41264 45577.872 45577.872 1078.7556 1078.7556 72000 -58278.713 -58278.713 -58626.633 -58626.633 336.49458 336.49458 45591.244 45591.244 334.77379 334.77379 Loop time of 123.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.702 ns/day, 34.200 hours/ns, 8.122 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.4 | 122.4 | 122.4 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088655 | 0.088655 | 0.088655 | 0.0 | 0.07 Output | 0.00012773 | 0.00012773 | 0.00012773 | 0.0 | 0.00 Modify | 0.55622 | 0.55622 | 0.55622 | 0.0 | 0.45 Other | | 0.07905 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.758971360877, Press = 1.72051254750243 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58278.713 -58278.713 -58626.633 -58626.633 336.49458 336.49458 45591.244 45591.244 334.77379 334.77379 73000 -58286.505 -58286.505 -58634.21 -58634.21 336.28717 336.28717 45621.898 45621.898 -3018.9196 -3018.9196 Loop time of 122.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.100 hours/ns, 8.146 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.04 | 122.04 | 122.04 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088494 | 0.088494 | 0.088494 | 0.0 | 0.07 Output | 0.00012691 | 0.00012691 | 0.00012691 | 0.0 | 0.00 Modify | 0.55668 | 0.55668 | 0.55668 | 0.0 | 0.45 Other | | 0.07905 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766297379364, Press = -1.9170525775022 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -58286.505 -58286.505 -58634.21 -58634.21 336.28717 336.28717 45621.898 45621.898 -3018.9196 -3018.9196 74000 -58283.815 -58283.815 -58627.951 -58627.951 332.83522 332.83522 45568.909 45568.909 2296.1183 2296.1183 Loop time of 151.812 on 1 procs for 1000 steps with 8000 atoms Performance: 0.569 ns/day, 42.170 hours/ns, 6.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.9 | 150.9 | 150.9 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10957 | 0.10957 | 0.10957 | 0.0 | 0.07 Output | 0.00013173 | 0.00013173 | 0.00013173 | 0.0 | 0.00 Modify | 0.69394 | 0.69394 | 0.69394 | 0.0 | 0.46 Other | | 0.1056 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777747033675, Press = 0.847596425554492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -58283.815 -58283.815 -58627.951 -58627.951 332.83522 332.83522 45568.909 45568.909 2296.1183 2296.1183 75000 -58296.626 -58296.626 -58636.883 -58636.883 329.08326 329.08326 45606.733 45606.733 -2029.4056 -2029.4056 Loop time of 122.502 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.028 hours/ns, 8.163 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.78 | 121.78 | 121.78 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088189 | 0.088189 | 0.088189 | 0.0 | 0.07 Output | 0.00013077 | 0.00013077 | 0.00013077 | 0.0 | 0.00 Modify | 0.55501 | 0.55501 | 0.55501 | 0.0 | 0.45 Other | | 0.0787 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.774799356808, Press = -0.0357866520336717 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -58296.626 -58296.626 -58636.883 -58636.883 329.08326 329.08326 45606.733 45606.733 -2029.4056 -2029.4056 76000 -58285.437 -58285.437 -58636.847 -58636.847 339.87136 339.87136 45568.084 45568.084 1902.4904 1902.4904 Loop time of 122.484 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.023 hours/ns, 8.164 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.76 | 121.76 | 121.76 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088162 | 0.088162 | 0.088162 | 0.0 | 0.07 Output | 0.00012776 | 0.00012776 | 0.00012776 | 0.0 | 0.00 Modify | 0.55522 | 0.55522 | 0.55522 | 0.0 | 0.45 Other | | 0.07821 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.762315748749, Press = 0.173344308271016 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -58285.437 -58285.437 -58636.847 -58636.847 339.87136 339.87136 45568.084 45568.084 1902.4904 1902.4904 77000 -58298.547 -58298.547 -58639.797 -58639.797 330.04489 330.04489 45615.614 45615.614 -2962.9197 -2962.9197 Loop time of 135.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.638 ns/day, 37.614 hours/ns, 7.385 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.6 | 134.6 | 134.6 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097961 | 0.097961 | 0.097961 | 0.0 | 0.07 Output | 0.00013594 | 0.00013594 | 0.00013594 | 0.0 | 0.00 Modify | 0.62237 | 0.62237 | 0.62237 | 0.0 | 0.46 Other | | 0.09036 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760235704358, Press = 0.733408626503383 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -58298.547 -58298.547 -58639.797 -58639.797 330.04489 330.04489 45615.614 45615.614 -2962.9197 -2962.9197 78000 -58286.39 -58286.39 -58629.778 -58629.778 332.11213 332.11213 45557.519 45557.519 3244.9794 3244.9794 Loop time of 145.057 on 1 procs for 1000 steps with 8000 atoms Performance: 0.596 ns/day, 40.294 hours/ns, 6.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.18 | 144.18 | 144.18 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 0.07 Output | 0.00013811 | 0.00013811 | 0.00013811 | 0.0 | 0.00 Modify | 0.67237 | 0.67237 | 0.67237 | 0.0 | 0.46 Other | | 0.09938 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.750611084684, Press = -1.58785469839793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -58286.39 -58286.39 -58629.778 -58629.778 332.11213 332.11213 45557.519 45557.519 3244.9794 3244.9794 79000 -58289.663 -58289.663 -58633.657 -58633.657 332.69766 332.69766 45590.1 45590.1 -96.797039 -96.797039 Loop time of 152.302 on 1 procs for 1000 steps with 8000 atoms Performance: 0.567 ns/day, 42.306 hours/ns, 6.566 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.38 | 151.38 | 151.38 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10966 | 0.10966 | 0.10966 | 0.0 | 0.07 Output | 0.00027348 | 0.00027348 | 0.00027348 | 0.0 | 0.00 Modify | 0.70532 | 0.70532 | 0.70532 | 0.0 | 0.46 Other | | 0.1035 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746718702951, Press = 1.28832355904559 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -58289.663 -58289.663 -58633.657 -58633.657 332.69766 332.69766 45590.1 45590.1 -96.797039 -96.797039 80000 -58284.377 -58284.377 -58630.162 -58630.162 334.43085 334.43085 45600.037 45600.037 -994.21027 -994.21027 Loop time of 300.386 on 1 procs for 1000 steps with 8000 atoms Performance: 0.288 ns/day, 83.440 hours/ns, 3.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.67 | 298.67 | 298.67 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19904 | 0.19904 | 0.19904 | 0.0 | 0.07 Output | 0.00041429 | 0.00041429 | 0.00041429 | 0.0 | 0.00 Modify | 1.3313 | 1.3313 | 1.3313 | 0.0 | 0.44 Other | | 0.1832 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264008 Ave neighs/atom = 158.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.753886374655, Press = -0.511257013793794 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -58284.377 -58284.377 -58630.162 -58630.162 334.43085 334.43085 45600.037 45600.037 -994.21027 -994.21027 81000 -58291.666 -58291.666 -58633.342 -58633.342 330.45659 330.45659 45569.467 45569.467 1874.7251 1874.7251 Loop time of 282.471 on 1 procs for 1000 steps with 8000 atoms Performance: 0.306 ns/day, 78.464 hours/ns, 3.540 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.87 | 280.87 | 280.87 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18768 | 0.18768 | 0.18768 | 0.0 | 0.07 Output | 0.00013331 | 0.00013331 | 0.00013331 | 0.0 | 0.00 Modify | 1.2492 | 1.2492 | 1.2492 | 0.0 | 0.44 Other | | 0.1679 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.767549653226, Press = 0.846262844723382 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -58291.666 -58291.666 -58633.342 -58633.342 330.45659 330.45659 45569.467 45569.467 1874.7251 1874.7251 82000 -58286.094 -58286.094 -58628.086 -58628.086 330.76197 330.76197 45620.598 45620.598 -2827.272 -2827.272 Loop time of 143.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.601 ns/day, 39.939 hours/ns, 6.955 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.87 | 142.87 | 142.87 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10619 | 0.10619 | 0.10619 | 0.0 | 0.07 Output | 0.00017873 | 0.00017873 | 0.00017873 | 0.0 | 0.00 Modify | 0.68411 | 0.68411 | 0.68411 | 0.0 | 0.48 Other | | 0.1159 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.784540219379, Press = -0.149574965900152 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -58286.094 -58286.094 -58628.086 -58628.086 330.76197 330.76197 45620.598 45620.598 -2827.272 -2827.272 83000 -58292.907 -58292.907 -58632.673 -58632.673 328.60837 328.60837 45537.567 45537.567 4935.6201 4935.6201 Loop time of 145.082 on 1 procs for 1000 steps with 8000 atoms Performance: 0.596 ns/day, 40.301 hours/ns, 6.893 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.2 | 144.2 | 144.2 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10649 | 0.10649 | 0.10649 | 0.0 | 0.07 Output | 0.00016199 | 0.00016199 | 0.00016199 | 0.0 | 0.00 Modify | 0.67453 | 0.67453 | 0.67453 | 0.0 | 0.46 Other | | 0.1007 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.774866800649, Press = 0.0915045956451474 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -58292.907 -58292.907 -58632.673 -58632.673 328.60837 328.60837 45537.567 45537.567 4935.6201 4935.6201 84000 -58283.991 -58283.991 -58627.798 -58627.798 332.51779 332.51779 45632.73 45632.73 -3937.7639 -3937.7639 Loop time of 144.982 on 1 procs for 1000 steps with 8000 atoms Performance: 0.596 ns/day, 40.273 hours/ns, 6.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.1 | 144.1 | 144.1 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10678 | 0.10678 | 0.10678 | 0.0 | 0.07 Output | 0.00013417 | 0.00013417 | 0.00013417 | 0.0 | 0.00 Modify | 0.67796 | 0.67796 | 0.67796 | 0.0 | 0.47 Other | | 0.1016 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775634500635, Press = 1.0983413842383 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -58283.991 -58283.991 -58627.798 -58627.798 332.51779 332.51779 45632.73 45632.73 -3937.7639 -3937.7639 85000 -58285.303 -58285.303 -58631.922 -58631.922 335.23706 335.23706 45583.729 45583.729 837.5071 837.5071 Loop time of 145.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.596 ns/day, 40.292 hours/ns, 6.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.17 | 144.17 | 144.17 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10673 | 0.10673 | 0.10673 | 0.0 | 0.07 Output | 0.00013385 | 0.00013385 | 0.00013385 | 0.0 | 0.00 Modify | 0.67635 | 0.67635 | 0.67635 | 0.0 | 0.47 Other | | 0.1005 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.781061820649, Press = -0.168127382492043 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -58285.303 -58285.303 -58631.922 -58631.922 335.23706 335.23706 45583.729 45583.729 837.5071 837.5071 86000 -58289.065 -58289.065 -58634.5 -58634.5 334.09147 334.09147 45587.506 45587.506 107.54195 107.54195 Loop time of 145.184 on 1 procs for 1000 steps with 8000 atoms Performance: 0.595 ns/day, 40.329 hours/ns, 6.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.3 | 144.3 | 144.3 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10664 | 0.10664 | 0.10664 | 0.0 | 0.07 Output | 0.00013693 | 0.00013693 | 0.00013693 | 0.0 | 0.00 Modify | 0.67644 | 0.67644 | 0.67644 | 0.0 | 0.47 Other | | 0.1013 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264012 Ave neighs/atom = 158.00150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806736454548, Press = 0.693842064585937 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -58289.065 -58289.065 -58634.5 -58634.5 334.09147 334.09147 45587.506 45587.506 107.54195 107.54195 87000 -58286.533 -58286.533 -58635.181 -58635.181 337.19939 337.19939 45596.6 45596.6 -668.48486 -668.48486 Loop time of 145.021 on 1 procs for 1000 steps with 8000 atoms Performance: 0.596 ns/day, 40.284 hours/ns, 6.896 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.14 | 144.14 | 144.14 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10656 | 0.10656 | 0.10656 | 0.0 | 0.07 Output | 0.00013576 | 0.00013576 | 0.00013576 | 0.0 | 0.00 Modify | 0.67533 | 0.67533 | 0.67533 | 0.0 | 0.47 Other | | 0.1006 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807092178361, Press = -0.30241093265089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -58286.533 -58286.533 -58635.181 -58635.181 337.19939 337.19939 45596.6 45596.6 -668.48486 -668.48486 88000 -58294.227 -58294.227 -58635.766 -58635.766 330.32388 330.32388 45557.823 45557.823 2877.7458 2877.7458 Loop time of 145.056 on 1 procs for 1000 steps with 8000 atoms Performance: 0.596 ns/day, 40.293 hours/ns, 6.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.17 | 144.17 | 144.17 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10666 | 0.10666 | 0.10666 | 0.0 | 0.07 Output | 0.00013219 | 0.00013219 | 0.00013219 | 0.0 | 0.00 Modify | 0.67615 | 0.67615 | 0.67615 | 0.0 | 0.47 Other | | 0.1013 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.795685327745, Press = 0.972986221925918 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -58294.227 -58294.227 -58635.766 -58635.766 330.32388 330.32388 45557.823 45557.823 2877.7458 2877.7458 89000 -58284.425 -58284.425 -58632.527 -58632.527 336.67124 336.67124 45637.656 45637.656 -4537.2202 -4537.2202 Loop time of 145.159 on 1 procs for 1000 steps with 8000 atoms Performance: 0.595 ns/day, 40.322 hours/ns, 6.889 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.27 | 144.27 | 144.27 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10654 | 0.10654 | 0.10654 | 0.0 | 0.07 Output | 0.00013451 | 0.00013451 | 0.00013451 | 0.0 | 0.00 Modify | 0.67672 | 0.67672 | 0.67672 | 0.0 | 0.47 Other | | 0.101 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.800648190785, Press = -0.153544603368219 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -58284.425 -58284.425 -58632.527 -58632.527 336.67124 336.67124 45637.656 45637.656 -4537.2202 -4537.2202 90000 -58289.627 -58289.627 -58634.765 -58634.765 333.80467 333.80467 45556.213 45556.213 3154.7676 3154.7676 Loop time of 145.046 on 1 procs for 1000 steps with 8000 atoms Performance: 0.596 ns/day, 40.290 hours/ns, 6.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.16 | 144.16 | 144.16 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 0.07 Output | 0.00013274 | 0.00013274 | 0.00013274 | 0.0 | 0.00 Modify | 0.67717 | 0.67717 | 0.67717 | 0.0 | 0.47 Other | | 0.1013 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813261445925, Press = 0.189654411900517 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -58289.627 -58289.627 -58634.765 -58634.765 333.80467 333.80467 45556.213 45556.213 3154.7676 3154.7676 91000 -58288.087 -58288.087 -58632.848 -58632.848 333.43978 333.43978 45611.211 45611.211 -2176.7954 -2176.7954 Loop time of 143.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.600 ns/day, 39.981 hours/ns, 6.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.05 | 143.05 | 143.05 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10576 | 0.10576 | 0.10576 | 0.0 | 0.07 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.67008 | 0.67008 | 0.67008 | 0.0 | 0.47 Other | | 0.09973 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832319645076, Press = 0.671125276772292 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -58288.087 -58288.087 -58632.848 -58632.848 333.43978 333.43978 45611.211 45611.211 -2176.7954 -2176.7954 92000 -58286.043 -58286.043 -58629.265 -58629.265 331.95237 331.95237 45575.949 45575.949 1357.4364 1357.4364 Loop time of 123.266 on 1 procs for 1000 steps with 8000 atoms Performance: 0.701 ns/day, 34.241 hours/ns, 8.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.53 | 122.53 | 122.53 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09057 | 0.09057 | 0.09057 | 0.0 | 0.07 Output | 0.00013803 | 0.00013803 | 0.00013803 | 0.0 | 0.00 Modify | 0.56043 | 0.56043 | 0.56043 | 0.0 | 0.45 Other | | 0.08149 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830166296821, Press = -0.420507391152742 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -58286.043 -58286.043 -58629.265 -58629.265 331.95237 331.95237 45575.949 45575.949 1357.4364 1357.4364 93000 -58287.094 -58287.094 -58633.009 -58633.009 334.55645 334.55645 45592.831 45592.831 -249.2998 -249.2998 Loop time of 122.996 on 1 procs for 1000 steps with 8000 atoms Performance: 0.702 ns/day, 34.165 hours/ns, 8.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.27 | 122.27 | 122.27 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090026 | 0.090026 | 0.090026 | 0.0 | 0.07 Output | 0.00012829 | 0.00012829 | 0.00012829 | 0.0 | 0.00 Modify | 0.55901 | 0.55901 | 0.55901 | 0.0 | 0.45 Other | | 0.08004 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847747280319, Press = 0.886372883648194 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -58287.094 -58287.094 -58633.009 -58633.009 334.55645 334.55645 45592.831 45592.831 -249.2998 -249.2998 94000 -58289.296 -58289.296 -58633.559 -58633.559 332.958 332.958 45601.693 45601.693 -1115.1746 -1115.1746 Loop time of 122.811 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.114 hours/ns, 8.143 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.08 | 122.08 | 122.08 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089982 | 0.089982 | 0.089982 | 0.0 | 0.07 Output | 0.00012786 | 0.00012786 | 0.00012786 | 0.0 | 0.00 Modify | 0.55841 | 0.55841 | 0.55841 | 0.0 | 0.45 Other | | 0.08046 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857208190949, Press = -0.831488801807815 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -58289.296 -58289.296 -58633.559 -58633.559 332.958 332.958 45601.693 45601.693 -1115.1746 -1115.1746 95000 -58287.485 -58287.485 -58633.566 -58633.566 334.71707 334.71707 45552.759 45552.759 3674.5002 3674.5002 Loop time of 122.879 on 1 procs for 1000 steps with 8000 atoms Performance: 0.703 ns/day, 34.133 hours/ns, 8.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.15 | 122.15 | 122.15 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090379 | 0.090379 | 0.090379 | 0.0 | 0.07 Output | 0.00011673 | 0.00011673 | 0.00011673 | 0.0 | 0.00 Modify | 0.55788 | 0.55788 | 0.55788 | 0.0 | 0.45 Other | | 0.07978 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867335075737, Press = 1.46101352313185 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -58287.485 -58287.485 -58633.566 -58633.566 334.71707 334.71707 45552.759 45552.759 3674.5002 3674.5002 96000 -58287.707 -58287.707 -58636.07 -58636.07 336.92385 336.92385 45615.291 45615.291 -2549.6022 -2549.6022 Loop time of 123.146 on 1 procs for 1000 steps with 8000 atoms Performance: 0.702 ns/day, 34.207 hours/ns, 8.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.42 | 122.42 | 122.42 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090345 | 0.090345 | 0.090345 | 0.0 | 0.07 Output | 0.00012674 | 0.00012674 | 0.00012674 | 0.0 | 0.00 Modify | 0.55967 | 0.55967 | 0.55967 | 0.0 | 0.45 Other | | 0.08099 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866784500417, Press = -0.0863621412808997 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -58287.707 -58287.707 -58636.07 -58636.07 336.92385 336.92385 45615.291 45615.291 -2549.6022 -2549.6022 97000 -58289.374 -58289.374 -58637.598 -58637.598 336.78991 336.78991 45569.53 45569.53 1695.3968 1695.3968 Loop time of 122.086 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.913 hours/ns, 8.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.36 | 121.36 | 121.36 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089316 | 0.089316 | 0.089316 | 0.0 | 0.07 Output | 0.00013871 | 0.00013871 | 0.00013871 | 0.0 | 0.00 Modify | 0.55431 | 0.55431 | 0.55431 | 0.0 | 0.45 Other | | 0.07924 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877161679827, Press = 0.292484093565769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -58289.374 -58289.374 -58637.598 -58637.598 336.78991 336.78991 45569.53 45569.53 1695.3968 1695.3968 98000 -58281.607 -58281.607 -58628.716 -58628.716 335.71177 335.71177 45607.554 45607.554 -1634.4279 -1634.4279 Loop time of 121.662 on 1 procs for 1000 steps with 8000 atoms Performance: 0.710 ns/day, 33.795 hours/ns, 8.220 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.94 | 120.94 | 120.94 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08921 | 0.08921 | 0.08921 | 0.0 | 0.07 Output | 0.00012641 | 0.00012641 | 0.00012641 | 0.0 | 0.00 Modify | 0.55173 | 0.55173 | 0.55173 | 0.0 | 0.45 Other | | 0.0789 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889911669327, Press = 0.450639902034328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -58281.607 -58281.607 -58628.716 -58628.716 335.71177 335.71177 45607.554 45607.554 -1634.4279 -1634.4279 99000 -58292.598 -58292.598 -58636.275 -58636.275 332.39139 332.39139 45568.744 45568.744 1828.4447 1828.4447 Loop time of 121.622 on 1 procs for 1000 steps with 8000 atoms Performance: 0.710 ns/day, 33.784 hours/ns, 8.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.9 | 120.9 | 120.9 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088925 | 0.088925 | 0.088925 | 0.0 | 0.07 Output | 0.00012467 | 0.00012467 | 0.00012467 | 0.0 | 0.00 Modify | 0.55269 | 0.55269 | 0.55269 | 0.0 | 0.45 Other | | 0.0791 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264008 Ave neighs/atom = 158.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904514737122, Press = -0.286609590873905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -58292.598 -58292.598 -58636.275 -58636.275 332.39139 332.39139 45568.744 45568.744 1828.4447 1828.4447 100000 -58292.178 -58292.178 -58633.953 -58633.953 330.55146 330.55146 45604.282 45604.282 -1623.3274 -1623.3274 Loop time of 121.171 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.659 hours/ns, 8.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.45 | 120.45 | 120.45 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088798 | 0.088798 | 0.088798 | 0.0 | 0.07 Output | 0.00013665 | 0.00013665 | 0.00013665 | 0.0 | 0.00 Modify | 0.55018 | 0.55018 | 0.55018 | 0.0 | 0.45 Other | | 0.07914 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912886103506, Press = 1.76962055138925 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -58292.178 -58292.178 -58633.953 -58633.953 330.55146 330.55146 45604.282 45604.282 -1623.3274 -1623.3274 101000 -58286.992 -58286.992 -58632.018 -58632.018 333.6958 333.6958 45593.853 45593.853 -305.19681 -305.19681 Loop time of 121.224 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.673 hours/ns, 8.249 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 | 120.51 | 120.51 | 120.51 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088603 | 0.088603 | 0.088603 | 0.0 | 0.07 Output | 0.00012679 | 0.00012679 | 0.00012679 | 0.0 | 0.00 Modify | 0.54991 | 0.54991 | 0.54991 | 0.0 | 0.45 Other | | 0.07951 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901851895662, Press = -0.572756888080446 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -58286.992 -58286.992 -58632.018 -58632.018 333.6958 333.6958 45593.853 45593.853 -305.19681 -305.19681 102000 -58297.059 -58297.059 -58642.74 -58642.74 334.32991 334.32991 45572.681 45572.681 1036.2665 1036.2665 Loop time of 121.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.664 hours/ns, 8.251 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.47 | 120.47 | 120.47 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089132 | 0.089132 | 0.089132 | 0.0 | 0.07 Output | 0.0001262 | 0.0001262 | 0.0001262 | 0.0 | 0.00 Modify | 0.54896 | 0.54896 | 0.54896 | 0.0 | 0.45 Other | | 0.07835 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890742569737, Press = 0.787306342761193 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -58297.059 -58297.059 -58642.74 -58642.74 334.32991 334.32991 45572.681 45572.681 1036.2665 1036.2665 103000 -58289.931 -58289.931 -58634.978 -58634.978 333.71688 333.71688 45607.644 45607.644 -2005.7295 -2005.7295 Loop time of 121.212 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.670 hours/ns, 8.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.5 | 120.5 | 120.5 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088745 | 0.088745 | 0.088745 | 0.0 | 0.07 Output | 0.00012812 | 0.00012812 | 0.00012812 | 0.0 | 0.00 Modify | 0.54938 | 0.54938 | 0.54938 | 0.0 | 0.45 Other | | 0.07834 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887290078537, Press = -0.125212082863266 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -58289.931 -58289.931 -58634.978 -58634.978 333.71688 333.71688 45607.644 45607.644 -2005.7295 -2005.7295 104000 -58283.824 -58283.824 -58629.771 -58629.771 334.5876 334.5876 45562.295 45562.295 2674.5307 2674.5307 Loop time of 121.212 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.670 hours/ns, 8.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.5 | 120.5 | 120.5 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088831 | 0.088831 | 0.088831 | 0.0 | 0.07 Output | 0.00012718 | 0.00012718 | 0.00012718 | 0.0 | 0.00 Modify | 0.54891 | 0.54891 | 0.54891 | 0.0 | 0.45 Other | | 0.07812 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892832526116, Press = 0.435175010989381 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -58283.824 -58283.824 -58629.771 -58629.771 334.5876 334.5876 45562.295 45562.295 2674.5307 2674.5307 105000 -58289.466 -58289.466 -58635.198 -58635.198 334.38001 334.38001 45647.453 45647.453 -5685.504 -5685.504 Loop time of 121.355 on 1 procs for 1000 steps with 8000 atoms Performance: 0.712 ns/day, 33.710 hours/ns, 8.240 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.64 | 120.64 | 120.64 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088971 | 0.088971 | 0.088971 | 0.0 | 0.07 Output | 0.00012631 | 0.00012631 | 0.00012631 | 0.0 | 0.00 Modify | 0.55015 | 0.55015 | 0.55015 | 0.0 | 0.45 Other | | 0.07884 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264010 Ave neighs/atom = 158.00125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903419751478, Press = 0.52271158888493 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -58289.466 -58289.466 -58635.198 -58635.198 334.38001 334.38001 45647.453 45647.453 -5685.504 -5685.504 106000 -58286.098 -58286.098 -58630.206 -58630.206 332.80853 332.80853 45555.029 45555.029 3369.113 3369.113 Loop time of 121.372 on 1 procs for 1000 steps with 8000 atoms Performance: 0.712 ns/day, 33.715 hours/ns, 8.239 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.65 | 120.65 | 120.65 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088884 | 0.088884 | 0.088884 | 0.0 | 0.07 Output | 0.00012457 | 0.00012457 | 0.00012457 | 0.0 | 0.00 Modify | 0.54976 | 0.54976 | 0.54976 | 0.0 | 0.45 Other | | 0.07913 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924595492711, Press = -0.333990709391335 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -58286.098 -58286.098 -58630.206 -58630.206 332.80853 332.80853 45555.029 45555.029 3369.113 3369.113 107000 -58284.492 -58284.492 -58631.602 -58631.602 335.71144 335.71144 45600.098 45600.098 -929.55981 -929.55981 Loop time of 121.239 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.678 hours/ns, 8.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.52 | 120.52 | 120.52 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088824 | 0.088824 | 0.088824 | 0.0 | 0.07 Output | 0.00012947 | 0.00012947 | 0.00012947 | 0.0 | 0.00 Modify | 0.54994 | 0.54994 | 0.54994 | 0.0 | 0.45 Other | | 0.07875 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927270751805, Press = 0.728923396408659 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -58284.492 -58284.492 -58631.602 -58631.602 335.71144 335.71144 45600.098 45600.098 -929.55981 -929.55981 108000 -58298.518 -58298.518 -58638.984 -58638.984 329.2865 329.2865 45585.132 45585.132 249.13585 249.13585 Loop time of 121.183 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.662 hours/ns, 8.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.47 | 120.47 | 120.47 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088903 | 0.088903 | 0.088903 | 0.0 | 0.07 Output | 0.00012992 | 0.00012992 | 0.00012992 | 0.0 | 0.00 Modify | 0.54837 | 0.54837 | 0.54837 | 0.0 | 0.45 Other | | 0.07807 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264014 Ave neighs/atom = 158.00175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917961859988, Press = -0.185874968009793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -58298.518 -58298.518 -58638.984 -58638.984 329.2865 329.2865 45585.132 45585.132 249.13585 249.13585 109000 -58287.926 -58287.926 -58634.973 -58634.973 335.65119 335.65119 45579.3 45579.3 1007.02 1007.02 Loop time of 121.115 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.643 hours/ns, 8.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.4 | 120.4 | 120.4 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088579 | 0.088579 | 0.088579 | 0.0 | 0.07 Output | 0.00012793 | 0.00012793 | 0.00012793 | 0.0 | 0.00 Modify | 0.54814 | 0.54814 | 0.54814 | 0.0 | 0.45 Other | | 0.07779 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.914997373398, Press = 0.909637816853848 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -58287.926 -58287.926 -58634.973 -58634.973 335.65119 335.65119 45579.3 45579.3 1007.02 1007.02 110000 -58292.317 -58292.317 -58634.657 -58634.657 331.09856 331.09856 45626.958 45626.958 -3679.1379 -3679.1379 Loop time of 121.195 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.665 hours/ns, 8.251 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.48 | 120.48 | 120.48 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088358 | 0.088358 | 0.088358 | 0.0 | 0.07 Output | 0.00013121 | 0.00013121 | 0.00013121 | 0.0 | 0.00 Modify | 0.54712 | 0.54712 | 0.54712 | 0.0 | 0.45 Other | | 0.07703 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901264551535, Press = -0.680092863200546 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -58292.317 -58292.317 -58634.657 -58634.657 331.09856 331.09856 45626.958 45626.958 -3679.1379 -3679.1379 111000 -58291.839 -58291.839 -58635.931 -58635.931 332.7927 332.7927 45530.091 45530.091 5527.6246 5527.6246 Loop time of 121.105 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.640 hours/ns, 8.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.39 | 120.39 | 120.39 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089355 | 0.089355 | 0.089355 | 0.0 | 0.07 Output | 0.00012904 | 0.00012904 | 0.00012904 | 0.0 | 0.00 Modify | 0.5488 | 0.5488 | 0.5488 | 0.0 | 0.45 Other | | 0.07737 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906874861918, Press = 0.834971060683402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -58291.839 -58291.839 -58635.931 -58635.931 332.7927 332.7927 45530.091 45530.091 5527.6246 5527.6246 112000 -58285.12 -58285.12 -58630.484 -58630.484 334.02324 334.02324 45615.975 45615.975 -2317.6326 -2317.6326 Loop time of 121.201 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.667 hours/ns, 8.251 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.49 | 120.49 | 120.49 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088831 | 0.088831 | 0.088831 | 0.0 | 0.07 Output | 0.00012825 | 0.00012825 | 0.00012825 | 0.0 | 0.00 Modify | 0.54728 | 0.54728 | 0.54728 | 0.0 | 0.45 Other | | 0.07714 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923242502015, Press = 0.323460712419755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -58285.12 -58285.12 -58630.484 -58630.484 334.02324 334.02324 45615.975 45615.975 -2317.6326 -2317.6326 113000 -58287.54 -58287.54 -58633.374 -58633.374 334.47839 334.47839 45570.869 45570.869 1703.8456 1703.8456 Loop time of 121.175 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.660 hours/ns, 8.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.46 | 120.46 | 120.46 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088829 | 0.088829 | 0.088829 | 0.0 | 0.07 Output | 0.00012843 | 0.00012843 | 0.00012843 | 0.0 | 0.00 Modify | 0.54867 | 0.54867 | 0.54867 | 0.0 | 0.45 Other | | 0.07756 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93273780562, Press = 0.0126367763832834 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -58287.54 -58287.54 -58633.374 -58633.374 334.47839 334.47839 45570.869 45570.869 1703.8456 1703.8456 114000 -58294.288 -58294.288 -58635.657 -58635.657 330.15991 330.15991 45599.232 45599.232 -1214.6544 -1214.6544 Loop time of 121.176 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.660 hours/ns, 8.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.46 | 120.46 | 120.46 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088735 | 0.088735 | 0.088735 | 0.0 | 0.07 Output | 0.0001279 | 0.0001279 | 0.0001279 | 0.0 | 0.00 Modify | 0.54753 | 0.54753 | 0.54753 | 0.0 | 0.45 Other | | 0.07795 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942925486292, Press = 0.796141509341221 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -58294.288 -58294.288 -58635.657 -58635.657 330.15991 330.15991 45599.232 45599.232 -1214.6544 -1214.6544 115000 -58289.197 -58289.197 -58634.395 -58634.395 333.86278 333.86278 45586.487 45586.487 142.6779 142.6779 Loop time of 121.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.645 hours/ns, 8.256 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.4 | 120.4 | 120.4 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088784 | 0.088784 | 0.088784 | 0.0 | 0.07 Output | 0.00012516 | 0.00012516 | 0.00012516 | 0.0 | 0.00 Modify | 0.54956 | 0.54956 | 0.54956 | 0.0 | 0.45 Other | | 0.07854 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94176081431, Press = -0.494818895977606 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -58289.197 -58289.197 -58634.395 -58634.395 333.86278 333.86278 45586.487 45586.487 142.6779 142.6779 116000 -58287.818 -58287.818 -58633.932 -58633.932 334.74892 334.74892 45571.373 45571.373 1719.7005 1719.7005 Loop time of 121.165 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.657 hours/ns, 8.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.45 | 120.45 | 120.45 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088975 | 0.088975 | 0.088975 | 0.0 | 0.07 Output | 0.00012888 | 0.00012888 | 0.00012888 | 0.0 | 0.00 Modify | 0.54872 | 0.54872 | 0.54872 | 0.0 | 0.45 Other | | 0.07871 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929088279876, Press = 1.44213779149932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -58287.818 -58287.818 -58633.932 -58633.932 334.74892 334.74892 45571.373 45571.373 1719.7005 1719.7005 117000 -58296.442 -58296.442 -58635.441 -58635.441 327.86675 327.86675 45610.255 45610.255 -2269.906 -2269.906 Loop time of 121.157 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.655 hours/ns, 8.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.44 | 120.44 | 120.44 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088707 | 0.088707 | 0.088707 | 0.0 | 0.07 Output | 0.00012798 | 0.00012798 | 0.00012798 | 0.0 | 0.00 Modify | 0.5489 | 0.5489 | 0.5489 | 0.0 | 0.45 Other | | 0.07845 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922596428926, Press = -0.247772495863846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -58296.442 -58296.442 -58635.441 -58635.441 327.86675 327.86675 45610.255 45610.255 -2269.906 -2269.906 118000 -58290.509 -58290.509 -58635.181 -58635.181 333.35448 333.35448 45571.639 45571.639 1550.4861 1550.4861 Loop time of 121.216 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.671 hours/ns, 8.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.5 | 120.5 | 120.5 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088884 | 0.088884 | 0.088884 | 0.0 | 0.07 Output | 0.00013072 | 0.00013072 | 0.00013072 | 0.0 | 0.00 Modify | 0.54709 | 0.54709 | 0.54709 | 0.0 | 0.45 Other | | 0.07664 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923935342538, Press = 0.483772139191174 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -58290.509 -58290.509 -58635.181 -58635.181 333.35448 333.35448 45571.639 45571.639 1550.4861 1550.4861 119000 -58278.393 -58278.393 -58626.739 -58626.739 336.90739 336.90739 45612.104 45612.104 -1889.2075 -1889.2075 Loop time of 121.149 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.652 hours/ns, 8.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.43 | 120.43 | 120.43 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088831 | 0.088831 | 0.088831 | 0.0 | 0.07 Output | 0.00012861 | 0.00012861 | 0.00012861 | 0.0 | 0.00 Modify | 0.54771 | 0.54771 | 0.54771 | 0.0 | 0.45 Other | | 0.07787 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930441063804, Press = 0.270789022495433 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -58278.393 -58278.393 -58626.739 -58626.739 336.90739 336.90739 45612.104 45612.104 -1889.2075 -1889.2075 120000 -58290.895 -58290.895 -58632.733 -58632.733 330.61353 330.61353 45564.704 45564.704 2260.4382 2260.4382 Loop time of 121.094 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.637 hours/ns, 8.258 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.38 | 120.38 | 120.38 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088653 | 0.088653 | 0.088653 | 0.0 | 0.07 Output | 0.00012784 | 0.00012784 | 0.00012784 | 0.0 | 0.00 Modify | 0.54855 | 0.54855 | 0.54855 | 0.0 | 0.45 Other | | 0.07781 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942832942126, Press = 0.0830922795262801 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -58290.895 -58290.895 -58632.733 -58632.733 330.61353 330.61353 45564.704 45564.704 2260.4382 2260.4382 121000 -58283.593 -58283.593 -58631.298 -58631.298 336.28796 336.28796 45625.571 45625.571 -3294.758 -3294.758 Loop time of 121.152 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.653 hours/ns, 8.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.44 | 120.44 | 120.44 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088895 | 0.088895 | 0.088895 | 0.0 | 0.07 Output | 0.00012923 | 0.00012923 | 0.00012923 | 0.0 | 0.00 Modify | 0.54908 | 0.54908 | 0.54908 | 0.0 | 0.45 Other | | 0.07825 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.956904384828, Press = 1.23765757354596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -58283.593 -58283.593 -58631.298 -58631.298 336.28796 336.28796 45625.571 45625.571 -3294.758 -3294.758 122000 -58285.712 -58285.712 -58629.549 -58629.549 332.54681 332.54681 45583.668 45583.668 611.82726 611.82726 Loop time of 121.146 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.652 hours/ns, 8.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.43 | 120.43 | 120.43 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088751 | 0.088751 | 0.088751 | 0.0 | 0.07 Output | 0.00013751 | 0.00013751 | 0.00013751 | 0.0 | 0.00 Modify | 0.54868 | 0.54868 | 0.54868 | 0.0 | 0.45 Other | | 0.07854 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95478842523, Press = -0.744187238429899 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -58285.712 -58285.712 -58629.549 -58629.549 332.54681 332.54681 45583.668 45583.668 611.82726 611.82726 123000 -58295.413 -58295.413 -58637.62 -58637.62 330.97071 330.97071 45579.121 45579.121 683.45807 683.45807 Loop time of 121.161 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.656 hours/ns, 8.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.45 | 120.45 | 120.45 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08896 | 0.08896 | 0.08896 | 0.0 | 0.07 Output | 0.0001295 | 0.0001295 | 0.0001295 | 0.0 | 0.00 Modify | 0.54791 | 0.54791 | 0.54791 | 0.0 | 0.45 Other | | 0.0765 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944040109819, Press = 0.895186023782554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -58295.413 -58295.413 -58637.62 -58637.62 330.97071 330.97071 45579.121 45579.121 683.45807 683.45807 124000 -58288.312 -58288.312 -58633.697 -58633.697 334.04335 334.04335 45604.379 45604.379 -1388.4056 -1388.4056 Loop time of 121.159 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.655 hours/ns, 8.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.45 | 120.45 | 120.45 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08843 | 0.08843 | 0.08843 | 0.0 | 0.07 Output | 0.00012474 | 0.00012474 | 0.00012474 | 0.0 | 0.00 Modify | 0.54711 | 0.54711 | 0.54711 | 0.0 | 0.45 Other | | 0.0772 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264008 Ave neighs/atom = 158.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93837413366, Press = -0.158080862040624 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -58288.312 -58288.312 -58633.697 -58633.697 334.04335 334.04335 45604.379 45604.379 -1388.4056 -1388.4056 125000 -58282.169 -58282.169 -58630.134 -58630.134 336.53862 336.53862 45567.931 45567.931 2272.7242 2272.7242 Loop time of 121.359 on 1 procs for 1000 steps with 8000 atoms Performance: 0.712 ns/day, 33.711 hours/ns, 8.240 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.64 | 120.64 | 120.64 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089071 | 0.089071 | 0.089071 | 0.0 | 0.07 Output | 0.00012741 | 0.00012741 | 0.00012741 | 0.0 | 0.00 Modify | 0.54848 | 0.54848 | 0.54848 | 0.0 | 0.45 Other | | 0.07726 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934858460737, Press = 0.641386087927454 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -58282.169 -58282.169 -58630.134 -58630.134 336.53862 336.53862 45567.931 45567.931 2272.7242 2272.7242 126000 -58289.005 -58289.005 -58631.913 -58631.913 331.64808 331.64808 45626.893 45626.893 -3617.0708 -3617.0708 Loop time of 121.162 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.656 hours/ns, 8.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.44 | 120.44 | 120.44 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088999 | 0.088999 | 0.088999 | 0.0 | 0.07 Output | 0.00012804 | 0.00012804 | 0.00012804 | 0.0 | 0.00 Modify | 0.54889 | 0.54889 | 0.54889 | 0.0 | 0.45 Other | | 0.07917 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264010 Ave neighs/atom = 158.00125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940928365872, Press = 0.222075206229825 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -58289.005 -58289.005 -58631.913 -58631.913 331.64808 331.64808 45626.893 45626.893 -3617.0708 -3617.0708 127000 -58290.246 -58290.246 -58637.468 -58637.468 335.82061 335.82061 45544.885 45544.885 4099.1929 4099.1929 Loop time of 121.184 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.662 hours/ns, 8.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.47 | 120.47 | 120.47 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089041 | 0.089041 | 0.089041 | 0.0 | 0.07 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.55004 | 0.55004 | 0.55004 | 0.0 | 0.45 Other | | 0.07879 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 45588.8050503605 LAMMPS calculation completed