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 = 3.5670000 3.5670000 3.5670000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670000 35.670000 35.670000) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670000 35.670000 35.670000) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 45384.6853267038 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_430846853065_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58636.218 -58636.218 -58960 -58960 313.15 313.15 45384.685 45384.685 7620.1188 7620.1188 1000 -58271.559 -58271.559 -58606.455 -58606.455 323.89917 323.89917 45844.683 45844.683 -2731.9284 -2731.9284 Loop time of 487.687 on 1 procs for 1000 steps with 8000 atoms Performance: 0.177 ns/day, 135.468 hours/ns, 2.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.69 | 485.69 | 485.69 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31105 | 0.31105 | 0.31105 | 0.0 | 0.06 Output | 0.00026931 | 0.00026931 | 0.00026931 | 0.0 | 0.00 Modify | 1.4986 | 1.4986 | 1.4986 | 0.0 | 0.31 Other | | 0.1831 | | | 0.04 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 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58271.559 -58271.559 -58606.455 -58606.455 323.89917 323.89917 45844.683 45844.683 -2731.9284 -2731.9284 2000 -58306.163 -58306.163 -58611.006 -58611.006 294.83204 294.83204 45794.206 45794.206 669.48922 669.48922 Loop time of 521.725 on 1 procs for 1000 steps with 8000 atoms Performance: 0.166 ns/day, 144.924 hours/ns, 1.917 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 519.57 | 519.57 | 519.57 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32483 | 0.32483 | 0.32483 | 0.0 | 0.06 Output | 0.0003111 | 0.0003111 | 0.0003111 | 0.0 | 0.00 Modify | 1.636 | 1.636 | 1.636 | 0.0 | 0.31 Other | | 0.1922 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.99875 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 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58306.163 -58306.163 -58611.006 -58611.006 294.83204 294.83204 45794.206 45794.206 669.48922 669.48922 3000 -58290.95 -58290.95 -58619.426 -58619.426 317.68987 317.68987 45796.225 45796.225 581.68425 581.68425 Loop time of 495.834 on 1 procs for 1000 steps with 8000 atoms Performance: 0.174 ns/day, 137.732 hours/ns, 2.017 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.79 | 493.79 | 493.79 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31339 | 0.31339 | 0.31339 | 0.0 | 0.06 Output | 0.00027063 | 0.00027063 | 0.00027063 | 0.0 | 0.00 Modify | 1.5465 | 1.5465 | 1.5465 | 0.0 | 0.31 Other | | 0.1867 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.99900 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 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58290.95 -58290.95 -58619.426 -58619.426 317.68987 317.68987 45796.225 45796.225 581.68425 581.68425 4000 -58294.965 -58294.965 -58617.518 -58617.518 311.96143 311.96143 45811.44 45811.44 -850.69387 -850.69387 Loop time of 514.538 on 1 procs for 1000 steps with 8000 atoms Performance: 0.168 ns/day, 142.927 hours/ns, 1.943 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 512.36 | 512.36 | 512.36 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3229 | 0.3229 | 0.3229 | 0.0 | 0.06 Output | 0.00026197 | 0.00026197 | 0.00026197 | 0.0 | 0.00 Modify | 1.6621 | 1.6621 | 1.6621 | 0.0 | 0.32 Other | | 0.1952 | | | 0.04 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 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58294.965 -58294.965 -58617.518 -58617.518 311.96143 311.96143 45811.44 45811.44 -850.69387 -850.69387 5000 -58299.083 -58299.083 -58621.482 -58621.482 311.81255 311.81255 45786.623 45786.623 1088.8733 1088.8733 Loop time of 460.083 on 1 procs for 1000 steps with 8000 atoms Performance: 0.188 ns/day, 127.801 hours/ns, 2.174 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 | 458.21 | 458.21 | 458.21 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2983 | 0.2983 | 0.2983 | 0.0 | 0.06 Output | 0.00028543 | 0.00028543 | 0.00028543 | 0.0 | 0.00 Modify | 1.3963 | 1.3963 | 1.3963 | 0.0 | 0.30 Other | | 0.175 | | | 0.04 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 = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847001873406, Press = 253.175889217107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58299.083 -58299.083 -58621.482 -58621.482 311.81255 311.81255 45786.623 45786.623 1088.8733 1088.8733 6000 -58289.653 -58289.653 -58611.48 -58611.48 311.25915 311.25915 45803.866 45803.866 328.10056 328.10056 Loop time of 517.808 on 1 procs for 1000 steps with 8000 atoms Performance: 0.167 ns/day, 143.836 hours/ns, 1.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 515.62 | 515.62 | 515.62 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31319 | 0.31319 | 0.31319 | 0.0 | 0.06 Output | 0.00029435 | 0.00029435 | 0.00029435 | 0.0 | 0.00 Modify | 1.6866 | 1.6866 | 1.6866 | 0.0 | 0.33 Other | | 0.1915 | | | 0.04 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 = 312.739944746926, Press = -71.8849163438506 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58289.653 -58289.653 -58611.48 -58611.48 311.25915 311.25915 45803.866 45803.866 328.10056 328.10056 7000 -58301.709 -58301.709 -58629.393 -58629.393 316.92319 316.92319 45831.679 45831.679 -3846.0587 -3846.0587 Loop time of 517.201 on 1 procs for 1000 steps with 8000 atoms Performance: 0.167 ns/day, 143.667 hours/ns, 1.933 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 515 | 515 | 515 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3195 | 0.3195 | 0.3195 | 0.0 | 0.06 Output | 0.00028022 | 0.00028022 | 0.00028022 | 0.0 | 0.00 Modify | 1.6908 | 1.6908 | 1.6908 | 0.0 | 0.33 Other | | 0.1935 | | | 0.04 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 = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.02194348214, Press = 32.0070301173659 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58301.709 -58301.709 -58629.393 -58629.393 316.92319 316.92319 45831.679 45831.679 -3846.0587 -3846.0587 8000 -58290.378 -58290.378 -58622.788 -58622.788 321.49504 321.49504 45767.796 45767.796 3138.608 3138.608 Loop time of 514.049 on 1 procs for 1000 steps with 8000 atoms Performance: 0.168 ns/day, 142.791 hours/ns, 1.945 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.91 | 511.91 | 511.91 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32179 | 0.32179 | 0.32179 | 0.0 | 0.06 Output | 0.00036024 | 0.00036024 | 0.00036024 | 0.0 | 0.00 Modify | 1.6286 | 1.6286 | 1.6286 | 0.0 | 0.32 Other | | 0.1916 | | | 0.04 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 = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.093251099369, Press = 2.52872248462741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58290.378 -58290.378 -58622.788 -58622.788 321.49504 321.49504 45767.796 45767.796 3138.608 3138.608 9000 -58298.276 -58298.276 -58620.366 -58620.366 311.51351 311.51351 45811.69 45811.69 -1241.3875 -1241.3875 Loop time of 442.586 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 122.941 hours/ns, 2.259 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.8 | 440.8 | 440.8 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29002 | 0.29002 | 0.29002 | 0.0 | 0.07 Output | 0.00023105 | 0.00023105 | 0.00023105 | 0.0 | 0.00 Modify | 1.3279 | 1.3279 | 1.3279 | 0.0 | 0.30 Other | | 0.1673 | | | 0.04 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 = 313.017412958279, Press = -7.6130327819228 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58298.276 -58298.276 -58620.366 -58620.366 311.51351 311.51351 45811.69 45811.69 -1241.3875 -1241.3875 10000 -58297.211 -58297.211 -58623.168 -58623.168 315.25381 315.25381 45798.935 45798.935 -127.49124 -127.49124 Loop time of 442.187 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 122.830 hours/ns, 2.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.4 | 440.4 | 440.4 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29017 | 0.29017 | 0.29017 | 0.0 | 0.07 Output | 0.00023232 | 0.00023232 | 0.00023232 | 0.0 | 0.00 Modify | 1.326 | 1.326 | 1.326 | 0.0 | 0.30 Other | | 0.1671 | | | 0.04 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 = 1263998 Ave neighs/atom = 157.99975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.130174359805, Press = 6.02980210732504 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58297.211 -58297.211 -58623.168 -58623.168 315.25381 315.25381 45798.935 45798.935 -127.49124 -127.49124 11000 -58288.339 -58288.339 -58612.399 -58612.399 313.41933 313.41933 45791.913 45791.913 1401.7999 1401.7999 Loop time of 441.344 on 1 procs for 1000 steps with 8000 atoms Performance: 0.196 ns/day, 122.595 hours/ns, 2.266 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 439.57 | 439.57 | 439.57 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28688 | 0.28688 | 0.28688 | 0.0 | 0.07 Output | 0.00022842 | 0.00022842 | 0.00022842 | 0.0 | 0.00 Modify | 1.3187 | 1.3187 | 1.3187 | 0.0 | 0.30 Other | | 0.1659 | | | 0.04 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 = 313.187560993842, Press = -5.14112012444866 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58288.339 -58288.339 -58612.399 -58612.399 313.41933 313.41933 45791.913 45791.913 1401.7999 1401.7999 12000 -58297.147 -58297.147 -58622.847 -58622.847 315.00539 315.00539 45846.509 45846.509 -4707.3132 -4707.3132 Loop time of 441.843 on 1 procs for 1000 steps with 8000 atoms Performance: 0.196 ns/day, 122.734 hours/ns, 2.263 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.07 | 440.07 | 440.07 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28558 | 0.28558 | 0.28558 | 0.0 | 0.06 Output | 0.00027899 | 0.00027899 | 0.00027899 | 0.0 | 0.00 Modify | 1.3192 | 1.3192 | 1.3192 | 0.0 | 0.30 Other | | 0.1664 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.99925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.332292624166, Press = -0.360583557593305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58297.147 -58297.147 -58622.847 -58622.847 315.00539 315.00539 45846.509 45846.509 -4707.3132 -4707.3132 13000 -58287.066 -58287.066 -58611.245 -58611.245 313.53327 313.53327 45771.257 45771.257 3623.4143 3623.4143 Loop time of 442.049 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 122.791 hours/ns, 2.262 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.27 | 440.27 | 440.27 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28589 | 0.28589 | 0.28589 | 0.0 | 0.06 Output | 0.00023381 | 0.00023381 | 0.00023381 | 0.0 | 0.00 Modify | 1.324 | 1.324 | 1.324 | 0.0 | 0.30 Other | | 0.1667 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469121963332, Press = 10.8812593626243 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58287.066 -58287.066 -58611.245 -58611.245 313.53327 313.53327 45771.257 45771.257 3623.4143 3623.4143 14000 -58292.429 -58292.429 -58619.938 -58619.938 316.75528 316.75528 45802.746 45802.746 -131.99226 -131.99226 Loop time of 446.558 on 1 procs for 1000 steps with 8000 atoms Performance: 0.193 ns/day, 124.044 hours/ns, 2.239 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 | 444.77 | 444.77 | 444.77 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28867 | 0.28867 | 0.28867 | 0.0 | 0.06 Output | 0.00023507 | 0.00023507 | 0.00023507 | 0.0 | 0.00 Modify | 1.3355 | 1.3355 | 1.3355 | 0.0 | 0.30 Other | | 0.1667 | | | 0.04 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 = 1263998 Ave neighs/atom = 157.99975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455313318675, Press = -6.73102728011655 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58292.429 -58292.429 -58619.938 -58619.938 316.75528 316.75528 45802.746 45802.746 -131.99226 -131.99226 15000 -58301.934 -58301.934 -58625.308 -58625.308 312.75585 312.75585 45814.469 45814.469 -1891.7138 -1891.7138 Loop time of 473.066 on 1 procs for 1000 steps with 8000 atoms Performance: 0.183 ns/day, 131.407 hours/ns, 2.114 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 471.12 | 471.12 | 471.12 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29943 | 0.29943 | 0.29943 | 0.0 | 0.06 Output | 0.00023151 | 0.00023151 | 0.00023151 | 0.0 | 0.00 Modify | 1.4642 | 1.4642 | 1.4642 | 0.0 | 0.31 Other | | 0.1774 | | | 0.04 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 = 1263998 Ave neighs/atom = 157.99975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407742101364, Press = 3.26815625133361 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58301.934 -58301.934 -58625.308 -58625.308 312.75585 312.75585 45814.469 45814.469 -1891.7138 -1891.7138 16000 -58292.03 -58292.03 -58616.183 -58616.183 313.50877 313.50877 45779.506 45779.506 2347.8255 2347.8255 Loop time of 498.674 on 1 procs for 1000 steps with 8000 atoms Performance: 0.173 ns/day, 138.521 hours/ns, 2.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.58 | 496.58 | 496.58 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31149 | 0.31149 | 0.31149 | 0.0 | 0.06 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 1.5932 | 1.5932 | 1.5932 | 0.0 | 0.32 Other | | 0.1852 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.99925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.267944853739, Press = 1.55988243057899 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58292.03 -58292.03 -58616.183 -58616.183 313.50877 313.50877 45779.506 45779.506 2347.8255 2347.8255 17000 -58299.196 -58299.196 -58626.089 -58626.089 316.15876 316.15876 45816.418 45816.418 -2066.0783 -2066.0783 Loop time of 495.553 on 1 procs for 1000 steps with 8000 atoms Performance: 0.174 ns/day, 137.654 hours/ns, 2.018 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.49 | 493.49 | 493.49 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31286 | 0.31286 | 0.31286 | 0.0 | 0.06 Output | 0.00029444 | 0.00029444 | 0.00029444 | 0.0 | 0.00 Modify | 1.558 | 1.558 | 1.558 | 0.0 | 0.31 Other | | 0.1886 | | | 0.04 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 = 1263998 Ave neighs/atom = 157.99975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.194413151815, Press = -4.74690571591872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58299.196 -58299.196 -58626.089 -58626.089 316.15876 316.15876 45816.418 45816.418 -2066.0783 -2066.0783 18000 -58289.69 -58289.69 -58610.658 -58610.658 310.4283 310.4283 45814.385 45814.385 -674.59841 -674.59841 Loop time of 442.612 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 122.948 hours/ns, 2.259 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.83 | 440.83 | 440.83 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28794 | 0.28794 | 0.28794 | 0.0 | 0.07 Output | 0.00023735 | 0.00023735 | 0.00023735 | 0.0 | 0.00 Modify | 1.3259 | 1.3259 | 1.3259 | 0.0 | 0.30 Other | | 0.1676 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.99925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.186705476243, Press = 7.51229386909796 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58289.69 -58289.69 -58610.658 -58610.658 310.4283 310.4283 45814.385 45814.385 -674.59841 -674.59841 19000 -58297.92 -58297.92 -58621.637 -58621.637 313.0874 313.0874 45735.303 45735.303 6011.0293 6011.0293 Loop time of 492.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.175 ns/day, 136.781 hours/ns, 2.031 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.35 | 490.35 | 490.35 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31317 | 0.31317 | 0.31317 | 0.0 | 0.06 Output | 0.00028684 | 0.00028684 | 0.00028684 | 0.0 | 0.00 Modify | 1.5612 | 1.5612 | 1.5612 | 0.0 | 0.32 Other | | 0.1856 | | | 0.04 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 = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181797512333, Press = -5.04884261220373 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58297.92 -58297.92 -58621.637 -58621.637 313.0874 313.0874 45735.303 45735.303 6011.0293 6011.0293 20000 -58302.435 -58302.435 -58616.836 -58616.836 304.07703 304.07703 45823.831 45823.831 -2254.2765 -2254.2765 Loop time of 443.314 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.143 hours/ns, 2.256 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 | 441.53 | 441.53 | 441.53 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29023 | 0.29023 | 0.29023 | 0.0 | 0.07 Output | 0.00023375 | 0.00023375 | 0.00023375 | 0.0 | 0.00 Modify | 1.3301 | 1.3301 | 1.3301 | 0.0 | 0.30 Other | | 0.1673 | | | 0.04 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 = 1263998 Ave neighs/atom = 157.99975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.204296091541, Press = -0.80472729625007 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58302.435 -58302.435 -58616.836 -58616.836 304.07703 304.07703 45823.831 45823.831 -2254.2765 -2254.2765 21000 -58292.94 -58292.94 -58619.639 -58619.639 315.97057 315.97057 45792.954 45792.954 792.49821 792.49821 Loop time of 454.577 on 1 procs for 1000 steps with 8000 atoms Performance: 0.190 ns/day, 126.271 hours/ns, 2.200 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 452.72 | 452.72 | 452.72 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29315 | 0.29315 | 0.29315 | 0.0 | 0.06 Output | 0.00027576 | 0.00027576 | 0.00027576 | 0.0 | 0.00 Modify | 1.3898 | 1.3898 | 1.3898 | 0.0 | 0.31 Other | | 0.1705 | | | 0.04 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 = 1263998 Ave neighs/atom = 157.99975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.138095315251, Press = 2.89673071241745 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58292.94 -58292.94 -58619.639 -58619.639 315.97057 315.97057 45792.954 45792.954 792.49821 792.49821 22000 -58301.513 -58301.513 -58625.625 -58625.625 313.469 313.469 45790.844 45790.844 381.40894 381.40894 Loop time of 503.393 on 1 procs for 1000 steps with 8000 atoms Performance: 0.172 ns/day, 139.831 hours/ns, 1.987 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.29 | 501.29 | 501.29 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31875 | 0.31875 | 0.31875 | 0.0 | 0.06 Output | 0.00022919 | 0.00022919 | 0.00022919 | 0.0 | 0.00 Modify | 1.599 | 1.599 | 1.599 | 0.0 | 0.32 Other | | 0.1882 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.99825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.055219161827, Press = -1.60505716974579 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58301.513 -58301.513 -58625.625 -58625.625 313.469 313.469 45790.844 45790.844 381.40894 381.40894 23000 -58293.833 -58293.833 -58615.671 -58615.671 311.26995 311.26995 45829.098 45829.098 -2376.9224 -2376.9224 Loop time of 441.634 on 1 procs for 1000 steps with 8000 atoms Performance: 0.196 ns/day, 122.676 hours/ns, 2.264 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 439.85 | 439.85 | 439.85 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28763 | 0.28763 | 0.28763 | 0.0 | 0.07 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 1.327 | 1.327 | 1.327 | 0.0 | 0.30 Other | | 0.1709 | | | 0.04 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 = 313.048623610298, Press = 1.01002312332969 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58293.833 -58293.833 -58615.671 -58615.671 311.26995 311.26995 45829.098 45829.098 -2376.9224 -2376.9224 24000 -58286.129 -58286.129 -58611.474 -58611.474 314.6617 314.6617 45757.898 45757.898 4894.2618 4894.2618 Loop time of 448.949 on 1 procs for 1000 steps with 8000 atoms Performance: 0.192 ns/day, 124.708 hours/ns, 2.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.13 | 447.13 | 447.13 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29191 | 0.29191 | 0.29191 | 0.0 | 0.07 Output | 0.00038795 | 0.00038795 | 0.00038795 | 0.0 | 0.00 Modify | 1.3595 | 1.3595 | 1.3595 | 0.0 | 0.30 Other | | 0.1695 | | | 0.04 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 = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.054978439673, Press = 3.93341077460527 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58286.129 -58286.129 -58611.474 -58611.474 314.6617 314.6617 45757.898 45757.898 4894.2618 4894.2618 25000 -58296.594 -58296.594 -58621.741 -58621.741 314.47008 314.47008 45814.022 45814.022 -1457.7002 -1457.7002 Loop time of 481.407 on 1 procs for 1000 steps with 8000 atoms Performance: 0.179 ns/day, 133.724 hours/ns, 2.077 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 479.4 | 479.4 | 479.4 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30739 | 0.30739 | 0.30739 | 0.0 | 0.06 Output | 0.00027932 | 0.00027932 | 0.00027932 | 0.0 | 0.00 Modify | 1.5158 | 1.5158 | 1.5158 | 0.0 | 0.31 Other | | 0.1802 | | | 0.04 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 = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.110274326078, Press = -3.84570428070082 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58296.594 -58296.594 -58621.741 -58621.741 314.47008 314.47008 45814.022 45814.022 -1457.7002 -1457.7002 26000 -58292.842 -58292.842 -58619.625 -58619.625 316.05183 316.05183 45812.173 45812.173 -1091.2112 -1091.2112 Loop time of 479.332 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.148 hours/ns, 2.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 477.31 | 477.31 | 477.31 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31061 | 0.31061 | 0.31061 | 0.0 | 0.06 Output | 0.00031387 | 0.00031387 | 0.00031387 | 0.0 | 0.00 Modify | 1.5265 | 1.5265 | 1.5265 | 0.0 | 0.32 Other | | 0.1826 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184600798737, Press = 2.27295019374685 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58292.842 -58292.842 -58619.625 -58619.625 316.05183 316.05183 45812.173 45812.173 -1091.2112 -1091.2112 27000 -58290.534 -58290.534 -58615.667 -58615.667 314.45665 314.45665 45783.269 45783.269 2046.9124 2046.9124 Loop time of 501.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.172 ns/day, 139.172 hours/ns, 1.996 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.95 | 498.95 | 498.95 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31331 | 0.31331 | 0.31331 | 0.0 | 0.06 Output | 0.00034504 | 0.00034504 | 0.00034504 | 0.0 | 0.00 Modify | 1.5638 | 1.5638 | 1.5638 | 0.0 | 0.31 Other | | 0.19 | | | 0.04 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 = 1263998 Ave neighs/atom = 157.99975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.188295777381, Press = 0.504215245136274 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58290.534 -58290.534 -58615.667 -58615.667 314.45665 314.45665 45783.269 45783.269 2046.9124 2046.9124 28000 -58300.527 -58300.527 -58620.09 -58620.09 309.06948 309.06948 45818.42 45818.42 -1843.5428 -1843.5428 Loop time of 463.311 on 1 procs for 1000 steps with 8000 atoms Performance: 0.186 ns/day, 128.698 hours/ns, 2.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.45 | 461.45 | 461.45 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2968 | 0.2968 | 0.2968 | 0.0 | 0.06 Output | 0.00023281 | 0.00023281 | 0.00023281 | 0.0 | 0.00 Modify | 1.3928 | 1.3928 | 1.3928 | 0.0 | 0.30 Other | | 0.171 | | | 0.04 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 = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.144418957479, Press = -0.887247630306505 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58300.527 -58300.527 -58620.09 -58620.09 309.06948 309.06948 45818.42 45818.42 -1843.5428 -1843.5428 29000 -58289.378 -58289.378 -58619.184 -58619.184 318.97627 318.97627 45798.405 45798.405 395.76262 395.76262 Loop time of 441.156 on 1 procs for 1000 steps with 8000 atoms Performance: 0.196 ns/day, 122.543 hours/ns, 2.267 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 439.37 | 439.37 | 439.37 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28962 | 0.28962 | 0.28962 | 0.0 | 0.07 Output | 0.00023686 | 0.00023686 | 0.00023686 | 0.0 | 0.00 Modify | 1.3272 | 1.3272 | 1.3272 | 0.0 | 0.30 Other | | 0.1655 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.137070057097, Press = 4.04476549697856 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58289.378 -58289.378 -58619.184 -58619.184 318.97627 318.97627 45798.405 45798.405 395.76262 395.76262 30000 -58297.144 -58297.144 -58623.212 -58623.212 315.36027 315.36027 45768.567 45768.567 2728.8639 2728.8639 Loop time of 491.023 on 1 procs for 1000 steps with 8000 atoms Performance: 0.176 ns/day, 136.395 hours/ns, 2.037 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 488.9 | 488.9 | 488.9 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31124 | 0.31124 | 0.31124 | 0.0 | 0.06 Output | 0.0021676 | 0.0021676 | 0.0021676 | 0.0 | 0.00 Modify | 1.625 | 1.625 | 1.625 | 0.0 | 0.33 Other | | 0.1858 | | | 0.04 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 = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.132608974971, Press = -2.70934642010483 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58297.144 -58297.144 -58623.212 -58623.212 315.36027 315.36027 45768.567 45768.567 2728.8639 2728.8639 31000 -58296.198 -58296.198 -58618.393 -58618.393 311.61479 311.61479 45831.069 45831.069 -2855.322 -2855.322 Loop time of 516.152 on 1 procs for 1000 steps with 8000 atoms Performance: 0.167 ns/day, 143.375 hours/ns, 1.937 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.89 | 513.89 | 513.89 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31936 | 0.31936 | 0.31936 | 0.0 | 0.06 Output | 0.0002385 | 0.0002385 | 0.0002385 | 0.0 | 0.00 Modify | 1.7527 | 1.7527 | 1.7527 | 0.0 | 0.34 Other | | 0.192 | | | 0.04 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 = 313.155623448857, Press = 0.915896308230084 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58296.198 -58296.198 -58618.393 -58618.393 311.61479 311.61479 45831.069 45831.069 -2855.322 -2855.322 32000 -58289.414 -58289.414 -58614.13 -58614.13 314.05378 314.05378 45791.927 45791.927 1298.3072 1298.3072 Loop time of 442.656 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 122.960 hours/ns, 2.259 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.86 | 440.86 | 440.86 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29086 | 0.29086 | 0.29086 | 0.0 | 0.07 Output | 0.00023355 | 0.00023355 | 0.00023355 | 0.0 | 0.00 Modify | 1.3363 | 1.3363 | 1.3363 | 0.0 | 0.30 Other | | 0.1663 | | | 0.04 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 = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.166139856379, Press = 1.52954355052757 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58289.414 -58289.414 -58614.13 -58614.13 314.05378 314.05378 45791.927 45791.927 1298.3072 1298.3072 33000 -58297.975 -58297.975 -58628.909 -58628.909 320.06664 320.06664 45803.139 45803.139 -904.72778 -904.72778 Loop time of 442.235 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 122.843 hours/ns, 2.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.45 | 440.45 | 440.45 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28904 | 0.28904 | 0.28904 | 0.0 | 0.07 Output | 0.0002357 | 0.0002357 | 0.0002357 | 0.0 | 0.00 Modify | 1.3331 | 1.3331 | 1.3331 | 0.0 | 0.30 Other | | 0.1666 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.99875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.201715808475, Press = -0.578366929781539 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighb 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58257.726 -58257.726 -58599.639 -58599.639 330.68621 330.68621 45823.498 45823.498 121.55419 121.55419 34000 -58254.969 -58254.969 -58598.185 -58598.185 331.94552 331.94552 45827.491 45827.491 -148.84506 -148.84506 Loop time of 443.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.197 hours/ns, 2.255 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 441.71 | 441.71 | 441.71 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29194 | 0.29194 | 0.29194 | 0.0 | 0.07 Output | 0.00027805 | 0.00027805 | 0.00027805 | 0.0 | 0.00 Modify | 1.3377 | 1.3377 | 1.3377 | 0.0 | 0.30 Other | | 0.1683 | | | 0.04 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 = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.496156163692, Press = -0.0801717096542722 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58254.969 -58254.969 -58598.185 -58598.185 331.94552 331.94552 45827.491 45827.491 -148.84506 -148.84506 35000 -58253.511 -58253.511 -58598.785 -58598.785 333.93609 333.93609 45832.044 45832.044 -554.24914 -554.24914 Loop time of 443.169 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.102 hours/ns, 2.256 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 | 441.37 | 441.37 | 441.37 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29147 | 0.29147 | 0.29147 | 0.0 | 0.07 Output | 0.00022799 | 0.00022799 | 0.00022799 | 0.0 | 0.00 Modify | 1.3387 | 1.3387 | 1.3387 | 0.0 | 0.30 Other | | 0.168 | | | 0.04 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: 1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263984 Ave neighs/atom = 157.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.432983625788, Press = -1.20457968903373 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58253.511 -58253.511 -58598.785 -58598.785 333.93609 333.93609 45832.044 45832.044 -554.24914 -554.24914 36000 -58249.978 -58249.978 -58592.755 -58592.755 331.52045 331.52045 45814.59 45814.59 1554.6205 1554.6205 Loop time of 443.565 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.213 hours/ns, 2.254 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 | 441.76 | 441.76 | 441.76 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.292 | 0.292 | 0.292 | 0.0 | 0.07 Output | 0.00023139 | 0.00023139 | 0.00023139 | 0.0 | 0.00 Modify | 1.343 | 1.343 | 1.343 | 0.0 | 0.30 Other | | 0.1684 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.99825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.393387036365, Press = 0.535455976597438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58249.978 -58249.978 -58592.755 -58592.755 331.52045 331.52045 45814.59 45814.59 1554.6205 1554.6205 37000 -58257.509 -58257.509 -58599.885 -58599.885 331.13383 331.13383 45850.379 45850.379 -2501.5531 -2501.5531 Loop time of 443.347 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.152 hours/ns, 2.256 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 | 441.55 | 441.55 | 441.55 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29321 | 0.29321 | 0.29321 | 0.0 | 0.07 Output | 0.00023585 | 0.00023585 | 0.00023585 | 0.0 | 0.00 Modify | 1.3385 | 1.3385 | 1.3385 | 0.0 | 0.30 Other | | 0.1681 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.356139240065, Press = -1.0777989323524 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58257.509 -58257.509 -58599.885 -58599.885 331.13383 331.13383 45850.379 45850.379 -2501.5531 -2501.5531 38000 -58248.658 -58248.658 -58592.707 -58592.707 332.75184 332.75184 45795.581 45795.581 3525.1397 3525.1397 Loop time of 451.756 on 1 procs for 1000 steps with 8000 atoms Performance: 0.191 ns/day, 125.488 hours/ns, 2.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.91 | 449.91 | 449.91 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29387 | 0.29387 | 0.29387 | 0.0 | 0.07 Output | 0.00022683 | 0.00022683 | 0.00022683 | 0.0 | 0.00 Modify | 1.3772 | 1.3772 | 1.3772 | 0.0 | 0.30 Other | | 0.172 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.99925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.34694094905, Press = -0.975287164366308 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58248.658 -58248.658 -58592.707 -58592.707 332.75184 332.75184 45795.581 45795.581 3525.1397 3525.1397 39000 -58253.875 -58253.875 -58595.835 -58595.835 330.73116 330.73116 45860.062 45860.062 -3056.5817 -3056.5817 Loop time of 487.148 on 1 procs for 1000 steps with 8000 atoms Performance: 0.177 ns/day, 135.319 hours/ns, 2.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.14 | 485.14 | 485.14 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3108 | 0.3108 | 0.3108 | 0.0 | 0.06 Output | 0.00025286 | 0.00025286 | 0.00025286 | 0.0 | 0.00 Modify | 1.5166 | 1.5166 | 1.5166 | 0.0 | 0.31 Other | | 0.1819 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.99875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.343343801972, Press = 1.24327119236513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58253.875 -58253.875 -58595.835 -58595.835 330.73116 330.73116 45860.062 45860.062 -3056.5817 -3056.5817 40000 -58246.261 -58246.261 -58594.682 -58594.682 336.97952 336.97952 45821.488 45821.488 1025.0162 1025.0162 Loop time of 443.659 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.239 hours/ns, 2.254 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 | 441.86 | 441.86 | 441.86 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29385 | 0.29385 | 0.29385 | 0.0 | 0.07 Output | 0.00023034 | 0.00023034 | 0.00023034 | 0.0 | 0.00 Modify | 1.339 | 1.339 | 1.339 | 0.0 | 0.30 Other | | 0.1672 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.99925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.346126430949, Press = -2.5280740467652 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58246.261 -58246.261 -58594.682 -58594.682 336.97952 336.97952 45821.488 45821.488 1025.0162 1025.0162 41000 -58253.011 -58253.011 -58594.199 -58594.199 329.98431 329.98431 45825.863 45825.863 445.60176 445.60176 Loop time of 443.964 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.323 hours/ns, 2.252 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 | 442.16 | 442.16 | 442.16 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29394 | 0.29394 | 0.29394 | 0.0 | 0.07 Output | 0.00023013 | 0.00023013 | 0.00023013 | 0.0 | 0.00 Modify | 1.3408 | 1.3408 | 1.3408 | 0.0 | 0.30 Other | | 0.1678 | | | 0.04 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 = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.341185330605, Press = 0.492724753561127 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58253.011 -58253.011 -58594.199 -58594.199 329.98431 329.98431 45825.863 45825.863 445.60176 445.60176 42000 -58248.216 -58248.216 -58595.173 -58595.173 335.56428 335.56428 45838.023 45838.023 -697.27989 -697.27989 Loop time of 444.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.372 hours/ns, 2.252 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 | 442.33 | 442.33 | 442.33 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29427 | 0.29427 | 0.29427 | 0.0 | 0.07 Output | 0.00023156 | 0.00023156 | 0.00023156 | 0.0 | 0.00 Modify | 1.3449 | 1.3449 | 1.3449 | 0.0 | 0.30 Other | | 0.1686 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.334968422559, Press = -1.11883662057948 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58248.216 -58248.216 -58595.173 -58595.173 335.56428 335.56428 45838.023 45838.023 -697.27989 -697.27989 43000 -58253.429 -58253.429 -58588.897 -58588.897 324.45189 324.45189 45813.037 45813.037 1947.7197 1947.7197 Loop time of 442.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 123.005 hours/ns, 2.258 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 | 441.02 | 441.02 | 441.02 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29369 | 0.29369 | 0.29369 | 0.0 | 0.07 Output | 0.00022873 | 0.00022873 | 0.00022873 | 0.0 | 0.00 Modify | 1.3382 | 1.3382 | 1.3382 | 0.0 | 0.30 Other | | 0.1675 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.99925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.332742840875, Press = -0.21860296924146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58253.429 -58253.429 -58588.897 -58588.897 324.45189 324.45189 45813.037 45813.037 1947.7197 1947.7197 44000 -58250.952 -58250.952 -58591.226 -58591.226 329.1007 329.1007 45866.71 45866.71 -3226.722 -3226.722 Loop time of 440.393 on 1 procs for 1000 steps with 8000 atoms Performance: 0.196 ns/day, 122.331 hours/ns, 2.271 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 438.61 | 438.61 | 438.61 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28895 | 0.28895 | 0.28895 | 0.0 | 0.07 Output | 0.00022686 | 0.00022686 | 0.00022686 | 0.0 | 0.00 Modify | 1.3279 | 1.3279 | 1.3279 | 0.0 | 0.30 Other | | 0.1682 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.99875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.318777984712, Press = -0.511232317899662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58250.952 -58250.952 -58591.226 -58591.226 329.1007 329.1007 45866.71 45866.71 -3226.722 -3226.722 45000 -58251.658 -58251.658 -58595.04 -58595.04 332.10659 332.10659 45791.346 45791.346 3717.5747 3717.5747 Loop time of 441.978 on 1 procs for 1000 steps with 8000 atoms Performance: 0.195 ns/day, 122.772 hours/ns, 2.263 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.18 | 440.18 | 440.18 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29133 | 0.29133 | 0.29133 | 0.0 | 0.07 Output | 0.00022657 | 0.00022657 | 0.00022657 | 0.0 | 0.00 Modify | 1.3374 | 1.3374 | 1.3374 | 0.0 | 0.30 Other | | 0.1682 | | | 0.04 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 = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.339860628323, Press = -2.14015988464269 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58251.658 -58251.658 -58595.04 -58595.04 332.10659 332.10659 45791.346 45791.346 3717.5747 3717.5747 46000 -58254.23 -58254.23 -58593.393 -58593.393 328.02604 328.02604 45840.346 45840.346 -1032.1711 -1032.1711 Loop time of 440.135 on 1 procs for 1000 steps with 8000 atoms Performance: 0.196 ns/day, 122.260 hours/ns, 2.272 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 438.35 | 438.35 | 438.35 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28731 | 0.28731 | 0.28731 | 0.0 | 0.07 Output | 0.00022787 | 0.00022787 | 0.00022787 | 0.0 | 0.00 Modify | 1.3286 | 1.3286 | 1.3286 | 0.0 | 0.30 Other | | 0.1681 | | | 0.04 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 = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.339381750309, Press = 1.0193077261686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58254.23 -58254.23 -58593.393 -58593.393 328.02604 328.02604 45840.346 45840.346 -1032.1711 -1032.1711 47000 -58261.123 -58261.123 -58599.898 -58599.898 327.64987 327.64987 45821.379 45821.379 247.54794 247.54794 Loop time of 441.065 on 1 procs for 1000 steps with 8000 atoms Performance: 0.196 ns/day, 122.518 hours/ns, 2.267 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 439.28 | 439.28 | 439.28 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28909 | 0.28909 | 0.28909 | 0.0 | 0.07 Output | 0.00022848 | 0.00022848 | 0.00022848 | 0.0 | 0.00 Modify | 1.3298 | 1.3298 | 1.3298 | 0.0 | 0.30 Other | | 0.1673 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.99825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.331668735346, Press = -1.84833320898766 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58261.123 -58261.123 -58599.898 -58599.898 327.64987 327.64987 45821.379 45821.379 247.54794 247.54794 48000 -58249.795 -58249.795 -58595.015 -58595.015 333.8843 333.8843 45822.39 45822.39 754.00259 754.00259 Loop time of 440.817 on 1 procs for 1000 steps with 8000 atoms Performance: 0.196 ns/day, 122.449 hours/ns, 2.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 439.03 | 439.03 | 439.03 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28863 | 0.28863 | 0.28863 | 0.0 | 0.07 Output | 0.00023086 | 0.00023086 | 0.00023086 | 0.0 | 0.00 Modify | 1.3286 | 1.3286 | 1.3286 | 0.0 | 0.30 Other | | 0.1661 | | | 0.04 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: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.99875 Neighbor list builds = 0 Dangerous builds = 0 45827.6806221838 LAMMPS calculation completed pdate every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58385.992 -58385.992 -58667.862 -58667.862 272.61462 272.61462 45749.255 45749.255 -648.09748 -648.09748 49000 -58378.973 -58378.973 -58661.769 -58661.769 273.50966 273.50966 45745.466 45745.466 352.45296 352.45296 Loop time of 436.504 on 1 procs for 1000 steps with 8000 atoms Performance: 0.198 ns/day, 121.251 hours/ns, 2.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 434.71 | 434.71 | 434.71 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28894 | 0.28894 | 0.28894 | 0.0 | 0.07 Output | 0.00023119 | 0.00023119 | 0.00023119 | 0.0 | 0.00 Modify | 1.3363 | 1.3363 | 1.3363 | 0.0 | 0.31 Other | | 0.1696 | | | 0.04 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 = 273.209315596566, Press = 0.979530784779298 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58378.973 -58378.973 -58661.769 -58661.769 273.50966 273.50966 45745.466 45745.466 352.45296 352.45296 50000 -58385.506 -58385.506 -58665.828 -58665.828 271.11676 271.11676 45736.111 45736.111 728.3361 728.3361 Loop time of 433.406 on 1 procs for 1000 steps with 8000 atoms Performance: 0.199 ns/day, 120.391 hours/ns, 2.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 431.63 | 431.63 | 431.63 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28584 | 0.28584 | 0.28584 | 0.0 | 0.07 Output | 0.00034599 | 0.00034599 | 0.00034599 | 0.0 | 0.00 Modify | 1.3245 | 1.3245 | 1.3245 | 0.0 | 0.31 Other | | 0.1696 | | | 0.04 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 = 1263998 Ave neighs/atom = 157.99975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186471838425, Press = 1.20449199753914 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58385.506 -58385.506 -58665.828 -58665.828 271.11676 271.11676 45736.111 45736.111 728.3361 728.3361 51000 -58383.676 -58383.676 -58665.346 -58665.346 272.42104 272.42104 45731.155 45731.155 1296.7026 1296.7026 Loop time of 431.122 on 1 procs for 1000 steps with 8000 atoms Performance: 0.200 ns/day, 119.756 hours/ns, 2.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.35 | 429.35 | 429.35 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28565 | 0.28565 | 0.28565 | 0.0 | 0.07 Output | 0.0002812 | 0.0002812 | 0.0002812 | 0.0 | 0.00 Modify | 1.3166 | 1.3166 | 1.3166 | 0.0 | 0.31 Other | | 0.1692 | | | 0.04 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 = 1263998 Ave neighs/atom = 157.99975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197403186491, Press = 1.29139306235048 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58383.676 -58383.676 -58665.346 -58665.346 272.42104 272.42104 45731.155 45731.155 1296.7026 1296.7026 52000 -58374.32 -58374.32 -58660.622 -58660.622 276.90073 276.90073 45725.545 45725.545 2400.5235 2400.5235 Loop time of 433.541 on 1 procs for 1000 steps with 8000 atoms Performance: 0.199 ns/day, 120.428 hours/ns, 2.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 431.75 | 431.75 | 431.75 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28694 | 0.28694 | 0.28694 | 0.0 | 0.07 Output | 0.00029128 | 0.00029128 | 0.00029128 | 0.0 | 0.00 Modify | 1.3304 | 1.3304 | 1.3304 | 0.0 | 0.31 Other | | 0.1686 | | | 0.04 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 = 273.217886170897, Press = 1.98963538266449 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58374.32 -58374.32 -58660.622 -58660.622 276.90073 276.90073 45725.545 45725.545 2400.5235 2400.5235 53000 -58380.596 -58380.596 -58660.641 -58660.641 270.84897 270.84897 45734.16 45734.16 1437.7363 1437.7363 Loop time of 432.589 on 1 procs for 1000 steps with 8000 atoms Performance: 0.200 ns/day, 120.164 hours/ns, 2.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.81 | 430.81 | 430.81 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28968 | 0.28968 | 0.28968 | 0.0 | 0.07 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 1.3207 | 1.3207 | 1.3207 | 0.0 | 0.31 Other | | 0.168 | | | 0.04 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 = 273.232725834974, Press = 2.61302157510243 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58380.596 -58380.596 -58660.641 -58660.641 270.84897 270.84897 45734.16 45734.16 1437.7363 1437.7363 54000 -58381.37 -58381.37 -58667.821 -58667.821 277.0449 277.0449 45755.824 45755.824 -1213.2692 -1213.2692 Loop time of 432.392 on 1 procs for 1000 steps with 8000 atoms Performance: 0.200 ns/day, 120.109 hours/ns, 2.313 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.62 | 430.62 | 430.62 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28668 | 0.28668 | 0.28668 | 0.0 | 0.07 Output | 0.00022188 | 0.00022188 | 0.00022188 | 0.0 | 0.00 Modify | 1.322 | 1.322 | 1.322 | 0.0 | 0.31 Other | | 0.1682 | | | 0.04 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 = 273.242190485771, Press = 2.14864128411663 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58381.37 -58381.37 -58667.821 -58667.821 277.0449 277.0449 45755.824 45755.824 -1213.2692 -1213.2692 55000 -58380.034 -58380.034 -58664.846 -58664.846 275.45968 275.45968 45760.938 45760.938 -1462.4581 -1462.4581 Loop time of 430.546 on 1 procs for 1000 steps with 8000 atoms Performance: 0.201 ns/day, 119.596 hours/ns, 2.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 428.77 | 428.77 | 428.77 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28772 | 0.28772 | 0.28772 | 0.0 | 0.07 Output | 0.00029092 | 0.00029092 | 0.00029092 | 0.0 | 0.00 Modify | 1.3155 | 1.3155 | 1.3155 | 0.0 | 0.31 Other | | 0.1687 | | | 0.04 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 = 273.229653068576, Press = 1.21488674567515 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58380.034 -58380.034 -58664.846 -58664.846 275.45968 275.45968 45760.938 45760.938 -1462.4581 -1462.4581 56000 -58389.942 -58389.942 -58664.516 -58664.516 265.55824 265.55824 45747.902 45747.902 -412.27692 -412.27692 Loop time of 432.646 on 1 procs for 1000 steps with 8000 atoms Performance: 0.200 ns/day, 120.180 hours/ns, 2.311 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.86 | 430.86 | 430.86 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28868 | 0.28868 | 0.28868 | 0.0 | 0.07 Output | 0.00021944 | 0.00021944 | 0.00021944 | 0.0 | 0.00 Modify | 1.3247 | 1.3247 | 1.3247 | 0.0 | 0.31 Other | | 0.1701 | | | 0.04 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 = 273.212821083715, Press = 0.707549321651048 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58389.942 -58389.942 -58664.516 -58664.516 265.55824 265.55824 45747.902 45747.902 -412.27692 -412.27692 57000 -58379.468 -58379.468 -58662.047 -58662.047 273.29978 273.29978 45753.001 45753.001 -474.83888 -474.83888 Loop time of 430.038 on 1 procs for 1000 steps with 8000 atoms Performance: 0.201 ns/day, 119.455 hours/ns, 2.325 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 428.27 | 428.27 | 428.27 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28623 | 0.28623 | 0.28623 | 0.0 | 0.07 Output | 0.00027957 | 0.00027957 | 0.00027957 | 0.0 | 0.00 Modify | 1.3149 | 1.3149 | 1.3149 | 0.0 | 0.31 Other | | 0.1681 | | | 0.04 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 = 273.197135663378, Press = 0.379518612495717 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58379.468 -58379.468 -58662.047 -58662.047 273.29978 273.29978 45753.001 45753.001 -474.83888 -474.83888 58000 -58386.252 -58386.252 -58668.655 -58668.655 273.12998 273.12998 45742.755 45742.755 -151.75998 -151.75998 Loop time of 430.148 on 1 procs for 1000 steps with 8000 atoms Performance: 0.201 ns/day, 119.486 hours/ns, 2.325 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 428.38 | 428.38 | 428.38 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28629 | 0.28629 | 0.28629 | 0.0 | 0.07 Output | 0.00022107 | 0.00022107 | 0.00022107 | 0.0 | 0.00 Modify | 1.3185 | 1.3185 | 1.3185 | 0.0 | 0.31 Other | | 0.1677 | | | 0.04 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 45746.9511298582 LAMMPS calculation completed