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 = 3.5564777 3.5564777 3.5564777 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 44984.2265010191 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_856956178669_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 9.506 | 9.506 | 9.506 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58677.576 -58677.576 -58960 -58960 273.15 273.15 44984.227 44984.227 6705.8298 6705.8298 1000 -58370.61 -58370.61 -58651.75 -58651.75 271.90781 271.90781 45234.422 45234.422 3918.1399 3918.1399 Loop time of 299.849 on 1 procs for 1000 steps with 8000 atoms Performance: 0.288 ns/day, 83.291 hours/ns, 3.335 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.08 | 298.08 | 298.08 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28888 | 0.28888 | 0.28888 | 0.0 | 0.10 Output | 0.000265 | 0.000265 | 0.000265 | 0.0 | 0.00 Modify | 1.309 | 1.309 | 1.309 | 0.0 | 0.44 Other | | 0.1678 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976000.0 ave 976000 max 976000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976000 Ave neighs/atom = 122.00000 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58370.61 -58370.61 -58651.75 -58651.75 271.90781 271.90781 45234.422 45234.422 3918.1399 3918.1399 2000 -58399.619 -58399.619 -58674.07 -58674.07 265.43859 265.43859 45241.704 45241.704 1539.1815 1539.1815 Loop time of 302.813 on 1 procs for 1000 steps with 8000 atoms Performance: 0.285 ns/day, 84.115 hours/ns, 3.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.08 | 301.08 | 301.08 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28443 | 0.28443 | 0.28443 | 0.0 | 0.09 Output | 0.00026718 | 0.00026718 | 0.00026718 | 0.0 | 0.00 Modify | 1.2815 | 1.2815 | 1.2815 | 0.0 | 0.42 Other | | 0.1653 | | | 0.05 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: 1.01613e+06 ave 1.01613e+06 max 1.01613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1016130 Ave neighs/atom = 127.01625 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58399.619 -58399.619 -58674.07 -58674.07 265.43859 265.43859 45241.704 45241.704 1539.1815 1539.1815 3000 -58387.729 -58387.729 -58670.219 -58670.219 273.21442 273.21442 45257.739 45257.739 501.12898 501.12898 Loop time of 302.485 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 84.024 hours/ns, 3.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.75 | 300.75 | 300.75 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28557 | 0.28557 | 0.28557 | 0.0 | 0.09 Output | 0.00026048 | 0.00026048 | 0.00026048 | 0.0 | 0.00 Modify | 1.2864 | 1.2864 | 1.2864 | 0.0 | 0.43 Other | | 0.1652 | | | 0.05 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: 1.01411e+06 ave 1.01411e+06 max 1.01411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014110 Ave neighs/atom = 126.76375 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58387.729 -58387.729 -58670.219 -58670.219 273.21442 273.21442 45257.739 45257.739 501.12898 501.12898 4000 -58390.042 -58390.042 -58675.104 -58675.104 275.7019 275.7019 45260.751 45260.751 -179.36818 -179.36818 Loop time of 302.503 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 84.029 hours/ns, 3.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.76 | 300.76 | 300.76 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28867 | 0.28867 | 0.28867 | 0.0 | 0.10 Output | 0.00026085 | 0.00026085 | 0.00026085 | 0.0 | 0.00 Modify | 1.2904 | 1.2904 | 1.2904 | 0.0 | 0.43 Other | | 0.1671 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01307e+06 ave 1.01307e+06 max 1.01307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013074 Ave neighs/atom = 126.63425 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58390.042 -58390.042 -58675.104 -58675.104 275.7019 275.7019 45260.751 45260.751 -179.36818 -179.36818 5000 -58394.72 -58394.72 -58678.165 -58678.165 274.13726 274.13726 45262.87 45262.87 -569.62584 -569.62584 Loop time of 302.456 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 84.015 hours/ns, 3.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.71 | 300.71 | 300.71 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28898 | 0.28898 | 0.28898 | 0.0 | 0.10 Output | 0.0002286 | 0.0002286 | 0.0002286 | 0.0 | 0.00 Modify | 1.2934 | 1.2934 | 1.2934 | 0.0 | 0.43 Other | | 0.1652 | | | 0.05 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: 1.01283e+06 ave 1.01283e+06 max 1.01283e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012830 Ave neighs/atom = 126.60375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.99158495023, Press = 685.173797444612 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58394.72 -58394.72 -58678.165 -58678.165 274.13726 274.13726 45262.87 45262.87 -569.62584 -569.62584 6000 -58385.656 -58385.656 -58673.399 -58673.399 278.29445 278.29445 45288.299 45288.299 -2617.5968 -2617.5968 Loop time of 302.536 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 84.038 hours/ns, 3.305 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.76 | 300.76 | 300.76 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28787 | 0.28787 | 0.28787 | 0.0 | 0.10 Output | 0.00022401 | 0.00022401 | 0.00022401 | 0.0 | 0.00 Modify | 1.323 | 1.323 | 1.323 | 0.0 | 0.44 Other | | 0.1654 | | | 0.05 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: 1.01277e+06 ave 1.01277e+06 max 1.01277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012774 Ave neighs/atom = 126.59675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844044946209, Press = 76.7225949481667 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58385.656 -58385.656 -58673.399 -58673.399 278.29445 278.29445 45288.299 45288.299 -2617.5968 -2617.5968 7000 -58395.997 -58395.997 -58677.24 -58677.24 272.0076 272.0076 45293.407 45293.407 -3488.709 -3488.709 Loop time of 302.363 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 83.990 hours/ns, 3.307 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 | 300.59 | 300.59 | 300.59 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28757 | 0.28757 | 0.28757 | 0.0 | 0.10 Output | 0.00022792 | 0.00022792 | 0.00022792 | 0.0 | 0.00 Modify | 1.3234 | 1.3234 | 1.3234 | 0.0 | 0.44 Other | | 0.1665 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01160e+06 ave 1.0116e+06 max 1.0116e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011602 Ave neighs/atom = 126.45025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.00575328454, Press = 26.2067072233625 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58395.997 -58395.997 -58677.24 -58677.24 272.0076 272.0076 45293.407 45293.407 -3488.709 -3488.709 8000 -58387.263 -58387.263 -58670.517 -58670.517 273.95318 273.95318 45281.573 45281.573 -1954.3271 -1954.3271 Loop time of 302.339 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 83.983 hours/ns, 3.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.56 | 300.56 | 300.56 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29038 | 0.29038 | 0.29038 | 0.0 | 0.10 Output | 0.00027688 | 0.00027688 | 0.00027688 | 0.0 | 0.00 Modify | 1.3231 | 1.3231 | 1.3231 | 0.0 | 0.44 Other | | 0.166 | | | 0.05 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: 1.01151e+06 ave 1.01151e+06 max 1.01151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011512 Ave neighs/atom = 126.43900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.117361536372, Press = 7.52669586825253 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58387.263 -58387.263 -58670.517 -58670.517 273.95318 273.95318 45281.573 45281.573 -1954.3271 -1954.3271 9000 -58392.054 -58392.054 -58673.665 -58673.665 272.36442 272.36442 45269.479 45269.479 -1015.7631 -1015.7631 Loop time of 302.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 83.986 hours/ns, 3.307 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 | 300.57 | 300.57 | 300.57 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28953 | 0.28953 | 0.28953 | 0.0 | 0.10 Output | 0.00023146 | 0.00023146 | 0.00023146 | 0.0 | 0.00 Modify | 1.3241 | 1.3241 | 1.3241 | 0.0 | 0.44 Other | | 0.167 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01214e+06 ave 1.01214e+06 max 1.01214e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012138 Ave neighs/atom = 126.51725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.036381852652, Press = 3.33405961529371 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58392.054 -58392.054 -58673.665 -58673.665 272.36442 272.36442 45269.479 45269.479 -1015.7631 -1015.7631 10000 -58393.887 -58393.887 -58676.444 -58676.444 273.27837 273.27837 45267.024 45267.024 -961.12708 -961.12708 Loop time of 302.464 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 84.018 hours/ns, 3.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.68 | 300.68 | 300.68 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29027 | 0.29027 | 0.29027 | 0.0 | 0.10 Output | 0.00023014 | 0.00023014 | 0.00023014 | 0.0 | 0.00 Modify | 1.324 | 1.324 | 1.324 | 0.0 | 0.44 Other | | 0.166 | | | 0.05 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: 1.01262e+06 ave 1.01262e+06 max 1.01262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012622 Ave neighs/atom = 126.57775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.126669633062, Press = -0.272981231747904 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58393.887 -58393.887 -58676.444 -58676.444 273.27837 273.27837 45267.024 45267.024 -961.12708 -961.12708 11000 -58385.734 -58385.734 -58669.637 -58669.637 274.58105 274.58105 45266.255 45266.255 -320.30512 -320.30512 Loop time of 302.649 on 1 procs for 1000 steps with 8000 atoms Performance: 0.285 ns/day, 84.069 hours/ns, 3.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.87 | 300.87 | 300.87 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28876 | 0.28876 | 0.28876 | 0.0 | 0.10 Output | 0.00022508 | 0.00022508 | 0.00022508 | 0.0 | 0.00 Modify | 1.3259 | 1.3259 | 1.3259 | 0.0 | 0.44 Other | | 0.1667 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01281e+06 ave 1.01281e+06 max 1.01281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012812 Ave neighs/atom = 126.60150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.109471540976, Press = -2.53259984167101 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58385.734 -58385.734 -58669.637 -58669.637 274.58105 274.58105 45266.255 45266.255 -320.30512 -320.30512 12000 -58392.596 -58392.596 -58674.271 -58674.271 272.42585 272.42585 45254.759 45254.759 456.45374 456.45374 Loop time of 302.771 on 1 procs for 1000 steps with 8000 atoms Performance: 0.285 ns/day, 84.103 hours/ns, 3.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.99 | 300.99 | 300.99 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28621 | 0.28621 | 0.28621 | 0.0 | 0.09 Output | 0.00022786 | 0.00022786 | 0.00022786 | 0.0 | 0.00 Modify | 1.3233 | 1.3233 | 1.3233 | 0.0 | 0.44 Other | | 0.1673 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01321e+06 ave 1.01321e+06 max 1.01321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013214 Ave neighs/atom = 126.65175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.239329379188, Press = -3.89513917825147 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58392.596 -58392.596 -58674.271 -58674.271 272.42585 272.42585 45254.759 45254.759 456.45374 456.45374 13000 -58390.219 -58390.219 -58676.38 -58676.38 276.76413 276.76413 45245.42 45245.42 1308.4349 1308.4349 Loop time of 302.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.285 ns/day, 84.106 hours/ns, 3.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301 | 301 | 301 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29011 | 0.29011 | 0.29011 | 0.0 | 0.10 Output | 0.00027803 | 0.00027803 | 0.00027803 | 0.0 | 0.00 Modify | 1.3225 | 1.3225 | 1.3225 | 0.0 | 0.44 Other | | 0.1662 | | | 0.05 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: 1.01372e+06 ave 1.01372e+06 max 1.01372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013724 Ave neighs/atom = 126.71550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.330301238901, Press = -4.23138150561641 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58390.219 -58390.219 -58676.38 -58676.38 276.76413 276.76413 45245.42 45245.42 1308.4349 1308.4349 14000 -58392.619 -58392.619 -58674.3 -58674.3 272.43111 272.43111 45235.452 45235.452 2301.0857 2301.0857 Loop time of 301.948 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 83.874 hours/ns, 3.312 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 | 300.18 | 300.18 | 300.18 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28855 | 0.28855 | 0.28855 | 0.0 | 0.10 Output | 0.00022426 | 0.00022426 | 0.00022426 | 0.0 | 0.00 Modify | 1.3127 | 1.3127 | 1.3127 | 0.0 | 0.43 Other | | 0.1661 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01358e+06 ave 1.01358e+06 max 1.01358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013576 Ave neighs/atom = 126.69700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.298550870834, Press = -1.89722830113358 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58392.619 -58392.619 -58674.3 -58674.3 272.43111 272.43111 45235.452 45235.452 2301.0857 2301.0857 15000 -58389.032 -58389.032 -58669.61 -58669.61 271.36405 271.36405 45230.418 45230.418 3003.3567 3003.3567 Loop time of 302.184 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 83.940 hours/ns, 3.309 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.42 | 300.42 | 300.42 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2858 | 0.2858 | 0.2858 | 0.0 | 0.09 Output | 0.00051204 | 0.00051204 | 0.00051204 | 0.0 | 0.00 Modify | 1.3139 | 1.3139 | 1.3139 | 0.0 | 0.43 Other | | 0.1652 | | | 0.05 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: 1.01444e+06 ave 1.01444e+06 max 1.01444e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014440 Ave neighs/atom = 126.80500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.305768753058, Press = 1.27019541665816 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58389.032 -58389.032 -58669.61 -58669.61 271.36405 271.36405 45230.418 45230.418 3003.3567 3003.3567 16000 -58397.976 -58397.976 -58677.208 -58677.208 270.06371 270.06371 45227.37 45227.37 2816.7616 2816.7616 Loop time of 302.296 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 83.971 hours/ns, 3.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.53 | 300.53 | 300.53 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28809 | 0.28809 | 0.28809 | 0.0 | 0.10 Output | 0.00022647 | 0.00022647 | 0.00022647 | 0.0 | 0.00 Modify | 1.3136 | 1.3136 | 1.3136 | 0.0 | 0.43 Other | | 0.1653 | | | 0.05 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: 1.01488e+06 ave 1.01488e+06 max 1.01488e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014876 Ave neighs/atom = 126.85950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197636247264, Press = 3.28120217889408 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58397.976 -58397.976 -58677.208 -58677.208 270.06371 270.06371 45227.37 45227.37 2816.7616 2816.7616 17000 -58392.838 -58392.838 -58672.098 -58672.098 270.09001 270.09001 45236.825 45236.825 2211.6016 2211.6016 Loop time of 302.119 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 83.922 hours/ns, 3.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.35 | 300.35 | 300.35 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28609 | 0.28609 | 0.28609 | 0.0 | 0.09 Output | 0.00022414 | 0.00022414 | 0.00022414 | 0.0 | 0.00 Modify | 1.316 | 1.316 | 1.316 | 0.0 | 0.44 Other | | 0.1645 | | | 0.05 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: 1.01439e+06 ave 1.01439e+06 max 1.01439e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014392 Ave neighs/atom = 126.79900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.193521982683, Press = 4.62651645446822 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58392.838 -58392.838 -58672.098 -58672.098 270.09001 270.09001 45236.825 45236.825 2211.6016 2211.6016 18000 -58386.958 -58386.958 -58672.564 -58672.564 276.22775 276.22775 45247.766 45247.766 1309.7624 1309.7624 Loop time of 302.101 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 83.917 hours/ns, 3.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.33 | 300.33 | 300.33 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28674 | 0.28674 | 0.28674 | 0.0 | 0.09 Output | 0.00027842 | 0.00027842 | 0.00027842 | 0.0 | 0.00 Modify | 1.319 | 1.319 | 1.319 | 0.0 | 0.44 Other | | 0.1656 | | | 0.05 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: 1.01471e+06 ave 1.01471e+06 max 1.01471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014712 Ave neighs/atom = 126.83900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.211159657448, Press = 5.61911029755355 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58386.958 -58386.958 -58672.564 -58672.564 276.22775 276.22775 45247.766 45247.766 1309.7624 1309.7624 19000 -58391.493 -58391.493 -58677.308 -58677.308 276.43018 276.43018 45254.063 45254.063 377.85518 377.85518 Loop time of 301.881 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 83.856 hours/ns, 3.313 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 | 300.11 | 300.11 | 300.11 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29037 | 0.29037 | 0.29037 | 0.0 | 0.10 Output | 0.00022731 | 0.00022731 | 0.00022731 | 0.0 | 0.00 Modify | 1.3208 | 1.3208 | 1.3208 | 0.0 | 0.44 Other | | 0.1644 | | | 0.05 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: 1.01370e+06 ave 1.0137e+06 max 1.0137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013700 Ave neighs/atom = 126.71250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.256982124126, Press = 5.78024110880929 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58391.493 -58391.493 -58677.308 -58677.308 276.43018 276.43018 45254.063 45254.063 377.85518 377.85518 20000 -58388.782 -58388.782 -58677.443 -58677.443 279.18179 279.18179 45266.77 45266.77 -841.94103 -841.94103 Loop time of 301.777 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 83.827 hours/ns, 3.314 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300 | 300 | 300 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29157 | 0.29157 | 0.29157 | 0.0 | 0.10 Output | 0.00022661 | 0.00022661 | 0.00022661 | 0.0 | 0.00 Modify | 1.3235 | 1.3235 | 1.3235 | 0.0 | 0.44 Other | | 0.1656 | | | 0.05 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: 1.01311e+06 ave 1.01311e+06 max 1.01311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013114 Ave neighs/atom = 126.63925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186013032049, Press = 6.32201362220544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58388.782 -58388.782 -58677.443 -58677.443 279.18179 279.18179 45266.77 45266.77 -841.94103 -841.94103 21000 -58395.469 -58395.469 -58674.823 -58674.823 270.18111 270.18111 45275.883 45275.883 -1721.1252 -1721.1252 Loop time of 301.594 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 83.776 hours/ns, 3.316 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.81 | 299.81 | 299.81 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29258 | 0.29258 | 0.29258 | 0.0 | 0.10 Output | 0.00023416 | 0.00023416 | 0.00023416 | 0.0 | 0.00 Modify | 1.3239 | 1.3239 | 1.3239 | 0.0 | 0.44 Other | | 0.1636 | | | 0.05 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: 1.01224e+06 ave 1.01224e+06 max 1.01224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012236 Ave neighs/atom = 126.52950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.137146963422, Press = 5.07660897343567 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58395.469 -58395.469 -58674.823 -58674.823 270.18111 270.18111 45275.883 45275.883 -1721.1252 -1721.1252 22000 -58387.007 -58387.007 -58669.385 -58669.385 273.10563 273.10563 45279.98 45279.98 -1754.6122 -1754.6122 Loop time of 301.556 on 1 procs for 1000 steps with 8000 atoms Performance: 0.287 ns/day, 83.766 hours/ns, 3.316 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.78 | 299.78 | 299.78 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29062 | 0.29062 | 0.29062 | 0.0 | 0.10 Output | 0.00022503 | 0.00022503 | 0.00022503 | 0.0 | 0.00 Modify | 1.3212 | 1.3212 | 1.3212 | 0.0 | 0.44 Other | | 0.1662 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01213e+06 ave 1.01213e+06 max 1.01213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012130 Ave neighs/atom = 126.51625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.13706645255, Press = 2.85054563078591 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58387.007 -58387.007 -58669.385 -58669.385 273.10563 273.10563 45279.98 45279.98 -1754.6122 -1754.6122 23000 -58393.066 -58393.066 -58675.08 -58675.08 272.7538 272.7538 45271.324 45271.324 -1277.9317 -1277.9317 Loop time of 329.506 on 1 procs for 1000 steps with 8000 atoms Performance: 0.262 ns/day, 91.529 hours/ns, 3.035 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 327.53 | 327.53 | 327.53 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30795 | 0.30795 | 0.30795 | 0.0 | 0.09 Output | 0.00022994 | 0.00022994 | 0.00022994 | 0.0 | 0.00 Modify | 1.4897 | 1.4897 | 1.4897 | 0.0 | 0.45 Other | | 0.1773 | | | 0.05 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: 1.01254e+06 ave 1.01254e+06 max 1.01254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012542 Ave neighs/atom = 126.56775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.186388084199, Press = 1.38941951811905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58393.066 -58393.066 -58675.08 -58675.08 272.7538 272.7538 45271.324 45271.324 -1277.9317 -1277.9317 24000 -58383.84 -58383.84 -58673.62 -58673.62 280.26529 280.26529 45272.386 45272.386 -993.64184 -993.64184 Loop time of 305.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.283 ns/day, 84.747 hours/ns, 3.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.29 | 303.29 | 303.29 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29475 | 0.29475 | 0.29475 | 0.0 | 0.10 Output | 0.00023342 | 0.00023342 | 0.00023342 | 0.0 | 0.00 Modify | 1.3424 | 1.3424 | 1.3424 | 0.0 | 0.44 Other | | 0.1658 | | | 0.05 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: 1.01193e+06 ave 1.01193e+06 max 1.01193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011934 Ave neighs/atom = 126.49175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197225135984, Press = 1.29255652895271 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58383.84 -58383.84 -58673.62 -58673.62 280.26529 280.26529 45272.386 45272.386 -993.64184 -993.64184 25000 -58394.142 -58394.142 -58676.247 -58676.247 272.84153 272.84153 45266.405 45266.405 -807.8601 -807.8601 Loop time of 314.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.275 ns/day, 87.275 hours/ns, 3.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 312.32 | 312.32 | 312.32 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30072 | 0.30072 | 0.30072 | 0.0 | 0.10 Output | 0.0002306 | 0.0002306 | 0.0002306 | 0.0 | 0.00 Modify | 1.4005 | 1.4005 | 1.4005 | 0.0 | 0.45 Other | | 0.1697 | | | 0.05 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: 1.01229e+06 ave 1.01229e+06 max 1.01229e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012288 Ave neighs/atom = 126.53600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.248159511565, Press = 0.950902580124485 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58394.142 -58394.142 -58676.247 -58676.247 272.84153 272.84153 45266.405 45266.405 -807.8601 -807.8601 26000 -58387.665 -58387.665 -58670.085 -58670.085 273.14644 273.14644 45267.042 45267.042 -417.77673 -417.77673 Loop time of 304.608 on 1 procs for 1000 steps with 8000 atoms Performance: 0.284 ns/day, 84.613 hours/ns, 3.283 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- Pair | 300.72 | 300.72 | 300.72 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2878 | 0.2878 | 0.2878 | 0.0 | 0.10 Output | 0.00023024 | 0.00023024 | 0.00023024 | 0.0 | 0.00 Modify | 1.3304 | 1.3304 | 1.3304 | 0.0 | 0.44 Other | | 0.167 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01194e+06 ave 1.01194e+06 max 1.01194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011940 Ave neighs/atom = 126.49250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.410440486309, Press = -0.575167876880203 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58434.246 -58434.246 -58697.742 -58697.742 254.84375 254.84375 45254.138 45254.138 -1689.4177 -1689.4177 27000 -58432.42 -58432.42 -58695.609 -58695.609 254.54702 254.54702 45222.207 45222.207 1589.5768 1589.5768 Loop time of 302.178 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 83.938 hours/ns, 3.309 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.39 | 300.39 | 300.39 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28802 | 0.28802 | 0.28802 | 0.0 | 0.10 Output | 0.00023237 | 0.00023237 | 0.00023237 | 0.0 | 0.00 Modify | 1.3307 | 1.3307 | 1.3307 | 0.0 | 0.44 Other | | 0.1666 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01147e+06 ave 1.01147e+06 max 1.01147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011474 Ave neighs/atom = 126.43425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.410398590126, Press = 1.06013891175905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58432.42 -58432.42 -58695.609 -58695.609 254.54702 254.54702 45222.207 45222.207 1589.5768 1589.5768 28000 -58432.781 -58432.781 -58692.451 -58692.451 251.14342 251.14342 45242.552 45242.552 -209.52146 -209.52146 Loop time of 304.354 on 1 procs for 1000 steps with 8000 atoms Performance: 0.284 ns/day, 84.543 hours/ns, 3.286 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 | 302.56 | 302.56 | 302.56 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29057 | 0.29057 | 0.29057 | 0.0 | 0.10 Output | 0.00028322 | 0.00028322 | 0.00028322 | 0.0 | 0.00 Modify | 1.3369 | 1.3369 | 1.3369 | 0.0 | 0.44 Other | | 0.1694 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01292e+06 ave 1.01292e+06 max 1.01292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012920 Ave neighs/atom = 126.61500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.447034646134, Press = 2.58055304941453 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58432.781 -58432.781 -58692.451 -58692.451 251.14342 251.14342 45242.552 45242.552 -209.52146 -209.52146 29000 -58434.889 -58434.889 -58693.445 -58693.445 250.06563 250.06563 45252.96 45252.96 -1315.2986 -1315.2986 Loop time of 302.563 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 84.045 hours/ns, 3.305 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.78 | 300.78 | 300.78 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28596 | 0.28596 | 0.28596 | 0.0 | 0.09 Output | 0.00028327 | 0.00028327 | 0.00028327 | 0.0 | 0.00 Modify | 1.3313 | 1.3313 | 1.3313 | 0.0 | 0.44 Other | | 0.1672 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01195e+06 ave 1.01195e+06 max 1.01195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011946 Ave neighs/atom = 126.49325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.463369176977, Press = -0.31740871375074 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58434.889 -58434.889 -58693.445 -58693.445 250.06563 250.06563 45252.96 45252.96 -1315.2986 -1315.2986 30000 -58429.495 -58429.495 -58692.976 -58692.976 254.82905 254.82905 45197.638 45197.638 4212.1584 4212.1584 Loop time of 302.134 on 1 procs for 1000 steps with 8000 atoms Performance: 0.286 ns/day, 83.926 hours/ns, 3.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.35 | 300.35 | 300.35 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28666 | 0.28666 | 0.28666 | 0.0 | 0.09 Output | 0.00023091 | 0.00023091 | 0.00023091 | 0.0 | 0.00 Modify | 1.33 | 1.33 | 1.33 | 0.0 | 0.44 Other | | 0.1664 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01201e+06 ave 1.01201e+06 max 1.01201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012012 Ave neighs/atom = 126.50150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.480788855505, Press = 0.697316874083493 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58429.495 -58429.495 -58692.976 -58692.976 254.82905 254.82905 45197.638 45197.638 4212.1584 4212.1584 31000 -58434.1 -58434.1 -58694.296 -58694.296 251.65172 251.65172 45250.867 45250.867 -1065.0531 -1065.0531 Loop time of 302.692 on 1 procs for 1000 steps with 8000 atoms Performance: 0.285 ns/day, 84.081 hours/ns, 3.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.91 | 300.91 | 300.91 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28699 | 0.28699 | 0.28699 | 0.0 | 0.09 Output | 0.0002308 | 0.0002308 | 0.0002308 | 0.0 | 0.00 Modify | 1.3315 | 1.3315 | 1.3315 | 0.0 | 0.44 Other | | 0.1664 | | | 0.05 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: 1.01479e+06 ave 1.01479e+06 max 1.01479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014786 Ave neighs/atom = 126.84825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.473796033619, Press = 4.11110668733759 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58434.1 -58434.1 -58694.296 -58694.296 251.65172 251.65172 45250.867 45250.867 -1065.0531 -1065.0531 32000 -58433.163 -58433.163 -58696.808 -58696.808 254.98754 254.98754 45252.869 45252.869 -1413.4432 -1413.4432 Loop time of 303.392 on 1 procs for 1000 steps with 8000 atoms Performance: 0.285 ns/day, 84.276 hours/ns, 3.296 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.59 | 301.59 | 301.59 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29014 | 0.29014 | 0.29014 | 0.0 | 0.10 Output | 0.00022396 | 0.00022396 | 0.00022396 | 0.0 | 0.00 Modify | 1.3414 | 1.3414 | 1.3414 | 0.0 | 0.44 Other | | 0.1666 | | | 0.05 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: 1.01169e+06 ave 1.01169e+06 max 1.01169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011686 Ave neighs/atom = 126.46075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.458602730852, Press = -0.156788586450915 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58433.163 -58433.163 -58696.808 -58696.808 254.98754 254.98754 45252.869 45252.869 -1413.4432 -1413.4432 33000 -58435.775 -58435.775 -58695.719 -58695.719 251.40856 251.40856 45224.669 45224.669 1255.0885 1255.0885 Loop time of 306.796 on 1 procs for 1000 steps with 8000 atoms Performance: 0.282 ns/day, 85.221 hours/ns, 3.259 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 | 304.97 | 304.97 | 304.97 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29461 | 0.29461 | 0.29461 | 0.0 | 0.10 Output | 0.0002352 | 0.0002352 | 0.0002352 | 0.0 | 0.00 Modify | 1.3596 | 1.3596 | 1.3596 | 0.0 | 0.44 Other | | 0.1676 | | | 0.05 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: 1.01154e+06 ave 1.01154e+06 max 1.01154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011544 Ave neighs/atom = 126.44300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.396613291773, Press = 1.01957352849071 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58435.775 -58435.775 -58695.719 -58695.719 251.40856 251.40856 45224.669 45224.669 1255.0885 1255.0885 34000 -58435.737 -58435.737 -58696.141 -58696.141 251.85303 251.85303 45244.987 45244.987 -637.42154 -637.42154 Loop time of 308.095 on 1 procs for 1000 steps with 8000 atoms Performance: 0.280 ns/day, 85.582 hours/ns, 3.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.26 | 306.26 | 306.26 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29916 | 0.29916 | 0.29916 | 0.0 | 0.10 Output | 0.00023333 | 0.00023333 | 0.00023333 | 0.0 | 0.00 Modify | 1.3647 | 1.3647 | 1.3647 | 0.0 | 0.44 Other | | 0.1697 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01308e+06 ave 1.01308e+06 max 1.01308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013076 Ave neighs/atom = 126.63450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.392633044189, Press = 1.96407300532617 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58435.737 -58435.737 -58696.141 -58696.141 251.85303 251.85303 45244.987 45244.987 -637.42154 -637.42154 35000 -58426.463 -58426.463 -58688.613 -58688.613 253.54218 253.54218 45254.418 45254.418 -1003.8567 -1003.8567 Loop time of 319.939 on 1 procs for 1000 steps with 8000 atoms Performance: 0.270 ns/day, 88.872 hours/ns, 3.126 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 318.03 | 318.03 | 318.03 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30187 | 0.30187 | 0.30187 | 0.0 | 0.09 Output | 0.00023756 | 0.00023756 | 0.00023756 | 0.0 | 0.00 Modify | 1.4312 | 1.4312 | 1.4312 | 0.0 | 0.45 Other | | 0.1742 | | | 0.05 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: 1.01156e+06 ave 1.01156e+06 max 1.01156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011558 Ave neighs/atom = 126.44475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.416598639573, Press = -0.163095581579496 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58426.463 -58426.463 -58688.613 -58688.613 253.54218 253.54218 45254.418 45254.418 -1003.8567 -1003.8567 36000 -58433.529 -58433.529 -58695.839 -58695.839 253.69672 253.69672 45215.929 45215.929 2198.1816 2198.1816 Loop time of 334.506 on 1 procs for 1000 steps with 8000 atoms Performance: 0.258 ns/day, 92.918 hours/ns, 2.989 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.49 | 332.49 | 332.49 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31259 | 0.31259 | 0.31259 | 0.0 | 0.09 Output | 0.00023569 | 0.00023569 | 0.00023569 | 0.0 | 0.00 Modify | 1.5174 | 1.5174 | 1.5174 | 0.0 | 0.45 Other | | 0.1819 | | | 0.05 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: 1.01235e+06 ave 1.01235e+06 max 1.01235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012350 Ave neighs/atom = 126.54375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.416874154094, Press = 0.847352172088025 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58433.529 -58433.529 -58695.839 -58695.839 253.69672 253.69672 45215.929 45215.929 2198.1816 2198.1816 37000 -58427.023 -58427.023 -58692.116 -58692.116 256.38853 256.38853 45251.576 45251.576 -908.62281 -908.62281 Loop time of 305.068 on 1 procs for 1000 steps with 8000 atoms Performance: 0.283 ns/day, 84.741 hours/ns, 3.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.25 | 303.25 | 303.25 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29612 | 0.29612 | 0.29612 | 0.0 | 0.10 Output | 0.00021728 | 0.00021728 | 0.00021728 | 0.0 | 0.00 Modify | 1.3535 | 1.3535 | 1.3535 | 0.0 | 0.44 Other | | 0.1665 | | | 0.05 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: 1.01395e+06 ave 1.01395e+06 max 1.01395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013950 Ave neighs/atom = 126.74375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.449184362936, Press = 2.55847400110061 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58427.023 -58427.023 -58692.116 -58692.116 256.38853 256.38853 45251.576 45251.576 -908.62281 -908.62281 38000 -58430.565 -58430.565 -58694.88 -58694.88 255.63531 255.63531 45260.295 45260.295 -1962.4643 -1962.4643 Loop time of 288.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.058 hours/ns, 3.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.5 | 286.5 | 286.5 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27672 | 0.27672 | 0.27672 | 0.0 | 0.10 Output | 0.00022405 | 0.00022405 | 0.00022405 | 0.0 | 0.00 Modify | 1.2743 | 1.2743 | 1.2743 | 0.0 | 0.44 Other | | 0.1595 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01232e+06 ave 1.01232e+06 max 1.01232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012322 Ave neighs/atom = 126.54025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.438977870457, Press = -0.556287545772071 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58430.565 -58430.565 -58694.88 -58694.88 255.63531 255.63531 45260.295 45260.295 -1962.4643 -1962.4643 39000 -58436.191 -58436.191 -58695.923 -58695.923 251.20285 251.20285 45212.753 45212.753 2458.9218 2458.9218 Loop time of 289.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.286 hours/ns, 3.460 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.31 | 287.31 | 287.31 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2788 | 0.2788 | 0.2788 | 0.0 | 0.10 Output | 0.00021833 | 0.00021833 | 0.00021833 | 0.0 | 0.00 Modify | 1.2786 | 1.2786 | 1.2786 | 0.0 | 0.44 Other | | 0.1599 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01154e+06 ave 1.01154e+06 max 1.01154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011542 Ave neighs/atom = 126.44275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.446657979948, Press = 0.538973959298174 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58436.191 -58436.191 -58695.923 -58695.923 251.20285 251.20285 45212.753 45212.753 2458.9218 2458.9218 40000 -58428.981 -58428.981 -58690.008 -58690.008 252.45555 252.45555 45247.255 45247.255 -426.54313 -426.54313 Loop time of 288.676 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.188 hours/ns, 3.464 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.96 | 286.96 | 286.96 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27827 | 0.27827 | 0.27827 | 0.0 | 0.10 Output | 0.0003548 | 0.0003548 | 0.0003548 | 0.0 | 0.00 Modify | 1.2793 | 1.2793 | 1.2793 | 0.0 | 0.44 Other | | 0.1599 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01364e+06 ave 1.01364e+06 max 1.01364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013642 Ave neighs/atom = 126.70525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.453068112946, Press = 2.23847261708958 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58428.981 -58428.981 -58690.008 -58690.008 252.45555 252.45555 45247.255 45247.255 -426.54313 -426.54313 41000 -58433.865 -58433.865 -58698.257 -58698.257 255.71002 255.71002 45257.167 45257.167 -1952.5013 -1952.5013 Loop time of 288.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.103 hours/ns, 3.468 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.65 | 286.65 | 286.65 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27949 | 0.27949 | 0.27949 | 0.0 | 0.10 Output | 0.0016516 | 0.0016516 | 0.0016516 | 0.0 | 0.00 Modify | 1.276 | 1.276 | 1.276 | 0.0 | 0.44 Other | | 0.1598 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01223e+06 ave 1.01223e+06 max 1.01223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012228 Ave neighs/atom = 126.52850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.415510677357, Press = -0.347221154489003 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58433.865 -58433.865 -58698.257 -58698.257 255.71002 255.71002 45257.167 45257.167 -1952.5013 -1952.5013 42000 -58437.003 -58437.003 -58697.065 -58697.065 251.52204 251.52204 45213.574 45213.574 2257.8669 2257.8669 Loop time of 288.093 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.026 hours/ns, 3.471 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.38 | 286.38 | 286.38 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27852 | 0.27852 | 0.27852 | 0.0 | 0.10 Output | 0.00028278 | 0.00028278 | 0.00028278 | 0.0 | 0.00 Modify | 1.2792 | 1.2792 | 1.2792 | 0.0 | 0.44 Other | | 0.1598 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01097e+06 ave 1.01097e+06 max 1.01097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1010966 Ave neighs/atom = 126.37075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.396175970266, Press = 0.645363221256677 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58437.003 -58437.003 -58697.065 -58697.065 251.52204 251.52204 45213.574 45213.574 2257.8669 2257.8669 43000 -58429.611 -58429.611 -58691.809 -58691.809 253.58869 253.58869 45251.472 45251.472 -963.74936 -963.74936 Loop time of 288.192 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.053 hours/ns, 3.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.47 | 286.47 | 286.47 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28047 | 0.28047 | 0.28047 | 0.0 | 0.10 Output | 0.00021836 | 0.00021836 | 0.00021836 | 0.0 | 0.00 Modify | 1.2767 | 1.2767 | 1.2767 | 0.0 | 0.44 Other | | 0.1601 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01360e+06 ave 1.0136e+06 max 1.0136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013596 Ave neighs/atom = 126.69950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.367903668706, Press = 1.92795928703407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58429.611 -58429.611 -58691.809 -58691.809 253.58869 253.58869 45251.472 45251.472 -963.74936 -963.74936 44000 -58426.278 -58426.278 -58690.874 -58690.874 255.90824 255.90824 45259.833 45259.833 -1538.7603 -1538.7603 Loop time of 288.513 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.143 hours/ns, 3.466 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.8 | 286.8 | 286.8 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27593 | 0.27593 | 0.27593 | 0.0 | 0.10 Output | 0.00022963 | 0.00022963 | 0.00022963 | 0.0 | 0.00 Modify | 1.2781 | 1.2781 | 1.2781 | 0.0 | 0.44 Other | | 0.1608 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01201e+06 ave 1.01201e+06 max 1.01201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012010 Ave neighs/atom = 126.50125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.365131607938, Press = -0.558542085106788 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58426.278 -58426.278 -58690.874 -58690.874 255.90824 255.90824 45259.833 45259.833 -1538.7603 -1538.7603 45000 -58433.895 -58433.895 -58693.968 -58693.968 251.53316 251.53316 45209.693 45209.693 2899.8098 2899.8098 Loop time of 288.425 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.118 hours/ns, 3.467 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.71 | 286.71 | 286.71 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27783 | 0.27783 | 0.27783 | 0.0 | 0.10 Output | 0.00032962 | 0.00032962 | 0.00032962 | 0.0 | 0.00 Modify | 1.2817 | 1.2817 | 1.2817 | 0.0 | 0.44 Other | | 0.1602 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01156e+06 ave 1.01156e+06 max 1.01156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011560 Ave neighs/atom = 126.44500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.384118447144, Press = 0.724546640242741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58433.895 -58433.895 -58693.968 -58693.968 251.53316 251.53316 45209.693 45209.693 2899.8098 2899.8098 46000 -58427.708 -58427.708 -58693.485 -58693.485 257.0497 257.0497 45253.423 45253.423 -1152.4104 -1152.4104 Loop time of 288.497 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.138 hours/ns, 3.466 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.78 | 286.78 | 286.78 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27771 | 0.27771 | 0.27771 | 0.0 | 0.10 Output | 0.00021827 | 0.00021827 | 0.00021827 | 0.0 | 0.00 Modify | 1.2777 | 1.2777 | 1.2777 | 0.0 | 0.44 Other | | 0.1601 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01423e+06 ave 1.01423e+06 max 1.01423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014226 Ave neighs/atom = 126.77825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.4060759234, Press = 1.74209321741117 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58427.708 -58427.708 -58693.485 -58693.485 257.0497 257.0497 45253.423 45253.423 -1152.4104 -1152.4104 47000 -58429.141 -58429.141 -58695.529 -58695.529 257.6403 257.6403 45254.384 45254.384 -1423.9402 -1423.9402 Loop time of 288.079 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.022 hours/ns, 3.471 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.36 | 286.36 | 286.36 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28089 | 0.28089 | 0.28089 | 0.0 | 0.10 Output | 0.00028483 | 0.00028483 | 0.00028483 | 0.0 | 0.00 Modify | 1.2763 | 1.2763 | 1.2763 | 0.0 | 0.44 Other | | 0.1614 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01167e+06 ave 1.01167e+06 max 1.01167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011672 Ave neighs/atom = 126.45900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.402914430934, Press = -0.352153685709154 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58429.141 -58429.141 -58695.529 -58695.529 257.6403 257.6403 45254.384 45254.384 -1423.9402 -1423.9402 48000 -58434.758 -58434.758 -58698.452 -58698.452 255.03532 255.03532 45219.662 45219.662 1666.1361 1666.1361 Loop time of 287.998 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 79.999 hours/ns, 3.472 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.28 | 286.28 | 286.28 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27911 | 0.27911 | 0.27911 | 0.0 | 0.10 Output | 0.00021987 | 0.00021987 | 0.00021987 | 0.0 | 0.00 Modify | 1.2777 | 1.2777 | 1.2777 | 0.0 | 0.44 Other | | 0.1607 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01140e+06 ave 1.0114e+06 max 1.0114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011404 Ave neighs/atom = 126.42550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.374885511259, Press = 0.678483911791241 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58434.758 -58434.758 -58698.452 -58698.452 255.03532 255.03532 45219.662 45219.662 1666.1361 1666.1361 49000 -58435.927 -58435.927 -58696.956 -58696.956 252.45718 252.45718 45244.776 45244.776 -773.97286 -773.97286 Loop time of 289.063 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.295 hours/ns, 3.459 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.34 | 287.34 | 287.34 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27822 | 0.27822 | 0.27822 | 0.0 | 0.10 Output | 0.00021489 | 0.00021489 | 0.00021489 | 0.0 | 0.00 Modify | 1.2798 | 1.2798 | 1.2798 | 0.0 | 0.44 Other | | 0.1616 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01346e+06 ave 1.01346e+06 max 1.01346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013464 Ave neighs/atom = 126.68300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.36013465202, Press = 1.30805176435158 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58435.927 -58435.927 -58696.956 -58696.956 252.45718 252.45718 45244.776 45244.776 -773.97286 -773.97286 50000 -58428.997 -58428.997 -58691.988 -58691.988 254.35547 254.35547 45254.825 45254.825 -1298.9396 -1298.9396 Loop time of 288.189 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.052 hours/ns, 3.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.47 | 286.47 | 286.47 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27963 | 0.27963 | 0.27963 | 0.0 | 0.10 Output | 0.00021906 | 0.00021906 | 0.00021906 | 0.0 | 0.00 Modify | 1.276 | 1.276 | 1.276 | 0.0 | 0.44 Other | | 0.1614 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01268e+06 ave 1.01268e+06 max 1.01268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012680 Ave neighs/atom = 126.58500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.336039813223, Press = -0.257076520035153 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58428.997 -58428.997 -58691.988 -58691.988 254.35547 254.35547 45254.825 45254.825 -1298.9396 -1298.9396 51000 -58429.282 -58429.282 -58692.667 -58692.667 254.73568 254.73568 45203.582 45203.582 3689.578 3689.578 Loop time of 288.186 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.052 hours/ns, 3.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.47 | 286.47 | 286.47 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27885 | 0.27885 | 0.27885 | 0.0 | 0.10 Output | 0.00021907 | 0.00021907 | 0.00021907 | 0.0 | 0.00 Modify | 1.2765 | 1.2765 | 1.2765 | 0.0 | 0.44 Other | | 0.1612 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01201e+06 ave 1.01201e+06 max 1.01201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012006 Ave neighs/atom = 126.50075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.33576243306, Press = 0.666709395662621 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58429.282 -58429.282 -58692.667 -58692.667 254.73568 254.73568 45203.582 45203.582 3689.578 3689.578 52000 -58435.293 -58435.293 -58697.018 -58697.018 253.13043 253.13043 45258.036 45258.036 -1977.9973 -1977.9973 Loop time of 288.908 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.252 hours/ns, 3.461 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.19 | 287.19 | 287.19 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27912 | 0.27912 | 0.27912 | 0.0 | 0.10 Output | 0.00021777 | 0.00021777 | 0.00021777 | 0.0 | 0.00 Modify | 1.2789 | 1.2789 | 1.2789 | 0.0 | 0.44 Other | | 0.1599 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01504e+06 ave 1.01504e+06 max 1.01504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1015036 Ave neighs/atom = 126.87950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.352246342863, Press = 2.36378467110333 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58435.293 -58435.293 -58697.018 -58697.018 253.13043 253.13043 45258.036 45258.036 -1977.9973 -1977.9973 53000 -58433.03 -58433.03 -58697.292 -58697.292 255.58469 255.58469 45249.238 45249.238 -1118.4326 -1118.4326 Loop time of 288.236 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.065 hours/ns, 3.469 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.52 | 286.52 | 286.52 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27748 | 0.27748 | 0.27748 | 0.0 | 0.10 Output | 0.00022309 | 0.00022309 | 0.00022309 | 0.0 | 0.00 Modify | 1.2779 | 1.2779 | 1.2779 | 0.0 | 0.44 Other | | 0.1604 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01124e+06 ave 1.01124e+06 max 1.01124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011238 Ave neighs/atom = 126.40475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.366615245764, Press = -0.166116274326824 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58433.03 -58433.03 -58697.292 -58697.292 255.58469 255.58469 45249.238 45249.238 -1118.4326 -1118.4326 54000 -58433.158 -58433.158 -58693.773 -58693.773 252.05699 252.05699 45224.841 45224.841 1446.7904 1446.7904 Loop time of 288.113 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.031 hours/ns, 3.471 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.39 | 286.39 | 286.39 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27637 | 0.27637 | 0.27637 | 0.0 | 0.10 Output | 0.00021873 | 0.00021873 | 0.00021873 | 0.0 | 0.00 Modify | 1.2813 | 1.2813 | 1.2813 | 0.0 | 0.44 Other | | 0.1609 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01173e+06 ave 1.01173e+06 max 1.01173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011734 Ave neighs/atom = 126.46675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385091000776, Press = 0.687493485043899 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58433.158 -58433.158 -58693.773 -58693.773 252.05699 252.05699 45224.841 45224.841 1446.7904 1446.7904 55000 -58428.354 -58428.354 -58692.212 -58692.212 255.19352 255.19352 45251.24 45251.24 -924.77047 -924.77047 Loop time of 288.603 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.167 hours/ns, 3.465 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.89 | 286.89 | 286.89 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27899 | 0.27899 | 0.27899 | 0.0 | 0.10 Output | 0.00021771 | 0.00021771 | 0.00021771 | 0.0 | 0.00 Modify | 1.2764 | 1.2764 | 1.2764 | 0.0 | 0.44 Other | | 0.1595 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01341e+06 ave 1.01341e+06 max 1.01341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013410 Ave neighs/atom = 126.67625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.393031666147, Press = 1.14813690492397 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58428.354 -58428.354 -58692.212 -58692.212 255.19352 255.19352 45251.24 45251.24 -924.77047 -924.77047 56000 -58436.666 -58436.666 -58697.65 -58697.65 252.41353 252.41353 45250.209 45250.209 -1309.1093 -1309.1093 Loop time of 288.385 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.107 hours/ns, 3.468 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.67 | 286.67 | 286.67 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27905 | 0.27905 | 0.27905 | 0.0 | 0.10 Output | 0.00021931 | 0.00021931 | 0.00021931 | 0.0 | 0.00 Modify | 1.2748 | 1.2748 | 1.2748 | 0.0 | 0.44 Other | | 0.1603 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01218e+06 ave 1.01218e+06 max 1.01218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012182 Ave neighs/atom = 126.52275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390730846333, Press = -0.644790020282418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58436.666 -58436.666 -58697.65 -58697.65 252.41353 252.41353 45250.209 45250.209 -1309.1093 -1309.1093 57000 -58430.469 -58430.469 -58691.805 -58691.805 252.75393 252.75393 45198.303 45198.303 4177.6414 4177.6414 Loop time of 288.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.103 hours/ns, 3.468 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.65 | 286.65 | 286.65 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2808 | 0.2808 | 0.2808 | 0.0 | 0.10 Output | 0.00027692 | 0.00027692 | 0.00027692 | 0.0 | 0.00 Modify | 1.28 | 1.28 | 1.28 | 0.0 | 0.44 Other | | 0.1611 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01185e+06 ave 1.01185e+06 max 1.01185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1011850 Ave neighs/atom = 126.48125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372935119927, Press = 0.887366666446323 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58430.469 -58430.469 -58691.805 -58691.805 252.75393 252.75393 45198.303 45198.303 4177.6414 4177.6414 58000 -58442.996 -58442.996 -58700.312 -58700.312 248.86651 248.86651 45257.601 45257.601 -2257.9096 -2257.9096 Loop time of 288.745 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.207 hours/ns, 3.463 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.03 | 287.03 | 287.03 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27922 | 0.27922 | 0.27922 | 0.0 | 0.10 Output | 0.0002729 | 0.0002729 | 0.0002729 | 0.0 | 0.00 Modify | 1.2762 | 1.2762 | 1.2762 | 0.0 | 0.44 Other | | 0.1593 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01461e+06 ave 1.01461e+06 max 1.01461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014610 Ave neighs/atom = 126.82625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.356552991111, Press = 1.81486149222162 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58442.996 -58442.996 -58700.312 -58700.312 248.86651 248.86651 45257.601 45257.601 -2257.9096 -2257.9096 59000 -58430.528 -58430.528 -58693.902 -58693.902 254.72517 254.72517 45248.203 45248.203 -762.85134 -762.85134 Loop time of 288.194 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.054 hours/ns, 3.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.47 | 286.47 | 286.47 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28023 | 0.28023 | 0.28023 | 0.0 | 0.10 Output | 0.00021772 | 0.00021772 | 0.00021772 | 0.0 | 0.00 Modify | 1.2789 | 1.2789 | 1.2789 | 0.0 | 0.44 Other | | 0.1612 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01086e+06 ave 1.01086e+06 max 1.01086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1010862 Ave neighs/atom = 126.35775 Neighbor list builds = 0 Dangerous builds = 0 45239.6880154167 LAMMPS calculation completed