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 = 3.3250000 3.3250000 3.3250000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.250000 33.250000 33.250000) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.250000 33.250000 33.250000) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 36759.95272962 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_354152387712_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 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58636.218 -58636.218 -58960 -58960 313.15 313.15 36759.953 36759.953 9408.0488 9408.0488 1000 -58302.132 -58302.132 -58640.796 -58640.796 327.5433 327.5433 37428.596 37428.596 -3562.2764 -3562.2764 Loop time of 307.818 on 1 procs for 1000 steps with 8000 atoms Performance: 0.281 ns/day, 85.505 hours/ns, 3.249 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 | 305.8 | 305.8 | 305.8 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32656 | 0.32656 | 0.32656 | 0.0 | 0.11 Output | 0.00038816 | 0.00038816 | 0.00038816 | 0.0 | 0.00 Modify | 1.5087 | 1.5087 | 1.5087 | 0.0 | 0.49 Other | | 0.1824 | | | 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 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58302.132 -58302.132 -58640.796 -58640.796 327.5433 327.5433 37428.596 37428.596 -3562.2764 -3562.2764 2000 -58330.522 -58330.522 -58646.592 -58646.592 305.69061 305.69061 37365.848 37365.848 1389.0992 1389.0992 Loop time of 307.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.281 ns/day, 85.495 hours/ns, 3.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.67 | 305.67 | 305.67 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30331 | 0.30331 | 0.30331 | 0.0 | 0.10 Output | 0.00030991 | 0.00030991 | 0.00030991 | 0.0 | 0.00 Modify | 1.6185 | 1.6185 | 1.6185 | 0.0 | 0.53 Other | | 0.1876 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9344.00 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917988.0 ave 917988 max 917988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917988 Ave neighs/atom = 114.74850 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 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58330.522 -58330.522 -58646.592 -58646.592 305.69061 305.69061 37365.848 37365.848 1389.0992 1389.0992 3000 -58323.412 -58323.412 -58645.797 -58645.797 311.79867 311.79867 37381.728 37381.728 -174.06029 -174.06029 Loop time of 290.426 on 1 procs for 1000 steps with 8000 atoms Performance: 0.297 ns/day, 80.674 hours/ns, 3.443 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 | 288.44 | 288.44 | 288.44 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2972 | 0.2972 | 0.2972 | 0.0 | 0.10 Output | 0.0002649 | 0.0002649 | 0.0002649 | 0.0 | 0.00 Modify | 1.5106 | 1.5106 | 1.5106 | 0.0 | 0.52 Other | | 0.1794 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9474.00 ave 9474 max 9474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919416.0 ave 919416 max 919416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919416 Ave neighs/atom = 114.92700 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 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58323.412 -58323.412 -58645.797 -58645.797 311.79867 311.79867 37381.728 37381.728 -174.06029 -174.06029 4000 -58318.132 -58318.132 -58643.262 -58643.262 314.45376 314.45376 37376.738 37376.738 737.68046 737.68046 Loop time of 288.653 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.181 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 | 286.71 | 286.71 | 286.71 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28985 | 0.28985 | 0.28985 | 0.0 | 0.10 Output | 0.00030586 | 0.00030586 | 0.00030586 | 0.0 | 0.00 Modify | 1.4775 | 1.4775 | 1.4775 | 0.0 | 0.51 Other | | 0.1757 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9437.00 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919856.0 ave 919856 max 919856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919856 Ave neighs/atom = 114.98200 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 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58318.132 -58318.132 -58643.262 -58643.262 314.45376 314.45376 37376.738 37376.738 737.68046 737.68046 5000 -58329.091 -58329.091 -58651.923 -58651.923 312.23083 312.23083 37358.06 37358.06 1270.4376 1270.4376 Loop time of 292.704 on 1 procs for 1000 steps with 8000 atoms Performance: 0.295 ns/day, 81.307 hours/ns, 3.416 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 | 290.79 | 290.79 | 290.79 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28263 | 0.28263 | 0.28263 | 0.0 | 0.10 Output | 0.00022683 | 0.00022683 | 0.00022683 | 0.0 | 0.00 Modify | 1.4557 | 1.4557 | 1.4557 | 0.0 | 0.50 Other | | 0.1764 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9431.00 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919808.0 ave 919808 max 919808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919808 Ave neighs/atom = 114.97600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.411104552719, Press = 660.480664792724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58329.091 -58329.091 -58651.923 -58651.923 312.23083 312.23083 37358.06 37358.06 1270.4376 1270.4376 6000 -58317.804 -58317.804 -58642.175 -58642.175 313.71933 313.71933 37396.075 37396.075 -741.04097 -741.04097 Loop time of 310.206 on 1 procs for 1000 steps with 8000 atoms Performance: 0.279 ns/day, 86.168 hours/ns, 3.224 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.11 | 308.11 | 308.11 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29999 | 0.29999 | 0.29999 | 0.0 | 0.10 Output | 0.00023119 | 0.00023119 | 0.00023119 | 0.0 | 0.00 Modify | 1.6128 | 1.6128 | 1.6128 | 0.0 | 0.52 Other | | 0.1858 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9481.00 ave 9481 max 9481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920922.0 ave 920922 max 920922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920922 Ave neighs/atom = 115.11525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.952164384944, Press = 11.1625277375334 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58317.804 -58317.804 -58642.175 -58642.175 313.71933 313.71933 37396.075 37396.075 -741.04097 -741.04097 7000 -58326.469 -58326.469 -58645.681 -58645.681 308.72972 308.72972 37373.423 37373.423 629.25005 629.25005 Loop time of 315.352 on 1 procs for 1000 steps with 8000 atoms Performance: 0.274 ns/day, 87.598 hours/ns, 3.171 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.2 | 313.2 | 313.2 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3024 | 0.3024 | 0.3024 | 0.0 | 0.10 Output | 0.00033509 | 0.00033509 | 0.00033509 | 0.0 | 0.00 Modify | 1.6587 | 1.6587 | 1.6587 | 0.0 | 0.53 Other | | 0.1892 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387.00 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918872.0 ave 918872 max 918872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918872 Ave neighs/atom = 114.85900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912695416139, Press = 6.2125544828856 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58326.469 -58326.469 -58645.681 -58645.681 308.72972 308.72972 37373.423 37373.423 629.25005 629.25005 8000 -58323.35 -58323.35 -58646.973 -58646.973 312.99681 312.99681 37404.116 37404.116 -2336.084 -2336.084 Loop time of 265.181 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.661 hours/ns, 3.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.45 | 263.45 | 263.45 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25668 | 0.25668 | 0.25668 | 0.0 | 0.10 Output | 0.00022786 | 0.00022786 | 0.00022786 | 0.0 | 0.00 Modify | 1.3121 | 1.3121 | 1.3121 | 0.0 | 0.49 Other | | 0.1639 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378.00 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919542.0 ave 919542 max 919542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919542 Ave neighs/atom = 114.94275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.133916448222, Press = 23.5599590805418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58323.35 -58323.35 -58646.973 -58646.973 312.99681 312.99681 37404.116 37404.116 -2336.084 -2336.084 9000 -58320.302 -58320.302 -58647.46 -58647.46 316.41445 316.41445 37354.936 37354.936 2471.3387 2471.3387 Loop time of 264.604 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.501 hours/ns, 3.779 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 | 262.88 | 262.88 | 262.88 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2549 | 0.2549 | 0.2549 | 0.0 | 0.10 Output | 0.00022557 | 0.00022557 | 0.00022557 | 0.0 | 0.00 Modify | 1.307 | 1.307 | 1.307 | 0.0 | 0.49 Other | | 0.1637 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384.00 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918780.0 ave 918780 max 918780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918780 Ave neighs/atom = 114.84750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.012978144344, Press = -31.0568198545618 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58320.302 -58320.302 -58647.46 -58647.46 316.41445 316.41445 37354.936 37354.936 2471.3387 2471.3387 10000 -58328.405 -58328.405 -58649.374 -58649.374 310.42896 310.42896 37375.808 37375.808 -158.28455 -158.28455 Loop time of 264.948 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.597 hours/ns, 3.774 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 | 263.22 | 263.22 | 263.22 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25709 | 0.25709 | 0.25709 | 0.0 | 0.10 Output | 0.00022772 | 0.00022772 | 0.00022772 | 0.0 | 0.00 Modify | 1.3056 | 1.3056 | 1.3056 | 0.0 | 0.49 Other | | 0.1625 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9435.00 ave 9435 max 9435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 921040.0 ave 921040 max 921040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921040 Ave neighs/atom = 115.13000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.067625788613, Press = 25.1585867035934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58328.405 -58328.405 -58649.374 -58649.374 310.42896 310.42896 37375.808 37375.808 -158.28455 -158.28455 11000 -58320.514 -58320.514 -58644.799 -58644.799 313.63664 313.63664 37388.541 37388.541 -195.72819 -195.72819 Loop time of 264.793 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.553 hours/ns, 3.777 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 | 263.06 | 263.06 | 263.06 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25807 | 0.25807 | 0.25807 | 0.0 | 0.10 Output | 0.00027594 | 0.00027594 | 0.00027594 | 0.0 | 0.00 Modify | 1.3083 | 1.3083 | 1.3083 | 0.0 | 0.49 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: 9432.00 ave 9432 max 9432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920126.0 ave 920126 max 920126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920126 Ave neighs/atom = 115.01575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.98455267368, Press = 4.08817130227337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58320.514 -58320.514 -58644.799 -58644.799 313.63664 313.63664 37388.541 37388.541 -195.72819 -195.72819 12000 -58319.103 -58319.103 -58646.505 -58646.505 316.651 316.651 37372.068 37372.068 668.80065 668.80065 Loop time of 264.613 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.504 hours/ns, 3.779 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 | 262.89 | 262.89 | 262.89 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25327 | 0.25327 | 0.25327 | 0.0 | 0.10 Output | 0.00023191 | 0.00023191 | 0.00023191 | 0.0 | 0.00 Modify | 1.3101 | 1.3101 | 1.3101 | 0.0 | 0.50 Other | | 0.1634 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361.00 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918978.0 ave 918978 max 918978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918978 Ave neighs/atom = 114.87225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886597887903, Press = 10.0778445069568 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58319.103 -58319.103 -58646.505 -58646.505 316.651 316.651 37372.068 37372.068 668.80065 668.80065 13000 -58325.081 -58325.081 -58647.843 -58647.843 312.16278 312.16278 37395.644 37395.644 -1470.7457 -1470.7457 Loop time of 264.842 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.567 hours/ns, 3.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.12 | 263.12 | 263.12 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2559 | 0.2559 | 0.2559 | 0.0 | 0.10 Output | 0.00022908 | 0.00022908 | 0.00022908 | 0.0 | 0.00 Modify | 1.3064 | 1.3064 | 1.3064 | 0.0 | 0.49 Other | | 0.162 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9386.00 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919942.0 ave 919942 max 919942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919942 Ave neighs/atom = 114.99275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.053329543104, Press = -2.61125290373031 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58325.081 -58325.081 -58647.843 -58647.843 312.16278 312.16278 37395.644 37395.644 -1470.7457 -1470.7457 14000 -58320.804 -58320.804 -58642.714 -58642.714 311.34007 311.34007 37341.712 37341.712 4048.0082 4048.0082 Loop time of 264.761 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.545 hours/ns, 3.777 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 | 263.04 | 263.04 | 263.04 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25349 | 0.25349 | 0.25349 | 0.0 | 0.10 Output | 0.0002832 | 0.0002832 | 0.0002832 | 0.0 | 0.00 Modify | 1.3086 | 1.3086 | 1.3086 | 0.0 | 0.49 Other | | 0.1627 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396.00 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918976.0 ave 918976 max 918976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918976 Ave neighs/atom = 114.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.201926985441, Press = 5.81694352159233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58320.804 -58320.804 -58642.714 -58642.714 311.34007 311.34007 37341.712 37341.712 4048.0082 4048.0082 15000 -58319.534 -58319.534 -58640.894 -58640.894 310.80791 310.80791 37417.533 37417.533 -3443.7263 -3443.7263 Loop time of 264.974 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.604 hours/ns, 3.774 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.25 | 263.25 | 263.25 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25558 | 0.25558 | 0.25558 | 0.0 | 0.10 Output | 0.00022942 | 0.00022942 | 0.00022942 | 0.0 | 0.00 Modify | 1.3063 | 1.3063 | 1.3063 | 0.0 | 0.49 Other | | 0.1631 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9457.00 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920594.0 ave 920594 max 920594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920594 Ave neighs/atom = 115.07425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184631285649, Press = 1.88147242960263 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58319.534 -58319.534 -58640.894 -58640.894 310.80791 310.80791 37417.533 37417.533 -3443.7263 -3443.7263 16000 -58326.62 -58326.62 -58645.789 -58645.789 308.68821 308.68821 37353.033 37353.033 3141.6413 3141.6413 Loop time of 264.597 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.499 hours/ns, 3.779 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.87 | 262.87 | 262.87 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25357 | 0.25357 | 0.25357 | 0.0 | 0.10 Output | 0.00022681 | 0.00022681 | 0.00022681 | 0.0 | 0.00 Modify | 1.3071 | 1.3071 | 1.3071 | 0.0 | 0.49 Other | | 0.163 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361.00 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918390.0 ave 918390 max 918390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918390 Ave neighs/atom = 114.79875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.048725035668, Press = 1.42209781518138 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58326.62 -58326.62 -58645.789 -58645.789 308.68821 308.68821 37353.033 37353.033 3141.6413 3141.6413 17000 -58325.495 -58325.495 -58648.137 -58648.137 312.04735 312.04735 37389.307 37389.307 -986.22381 -986.22381 Loop time of 265.022 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.617 hours/ns, 3.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.3 | 263.3 | 263.3 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2546 | 0.2546 | 0.2546 | 0.0 | 0.10 Output | 0.00022599 | 0.00022599 | 0.00022599 | 0.0 | 0.00 Modify | 1.3062 | 1.3062 | 1.3062 | 0.0 | 0.49 Other | | 0.1619 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418.00 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920414.0 ave 920414 max 920414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920414 Ave neighs/atom = 115.05175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.034541648275, Press = 3.78567062832566 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58325.495 -58325.495 -58648.137 -58648.137 312.04735 312.04735 37389.307 37389.307 -986.22381 -986.22381 18000 -58321.157 -58321.157 -58643.502 -58643.502 311.75965 311.75965 37370.6 37370.6 1064.2836 1064.2836 Loop time of 264.847 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.569 hours/ns, 3.776 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.12 | 263.12 | 263.12 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25541 | 0.25541 | 0.25541 | 0.0 | 0.10 Output | 0.00029317 | 0.00029317 | 0.00029317 | 0.0 | 0.00 Modify | 1.3116 | 1.3116 | 1.3116 | 0.0 | 0.50 Other | | 0.1632 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9338.00 ave 9338 max 9338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919456.0 ave 919456 max 919456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919456 Ave neighs/atom = 114.93200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906754217336, Press = -2.78729807144797 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58321.157 -58321.157 -58643.502 -58643.502 311.75965 311.75965 37370.6 37370.6 1064.2836 1064.2836 19000 -58324.803 -58324.803 -58648.56 -58648.56 313.12632 313.12632 37376.253 37376.253 -26.163907 -26.163907 Loop time of 265.496 on 1 procs for 1000 steps with 8000 atoms Performance: 0.325 ns/day, 73.749 hours/ns, 3.767 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.76 | 263.76 | 263.76 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25666 | 0.25666 | 0.25666 | 0.0 | 0.10 Output | 0.0002268 | 0.0002268 | 0.0002268 | 0.0 | 0.00 Modify | 1.3174 | 1.3174 | 1.3174 | 0.0 | 0.50 Other | | 0.1642 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9446.00 ave 9446 max 9446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920088.0 ave 920088 max 920088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920088 Ave neighs/atom = 115.01100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.951622308944, Press = 10.0515316818084 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58324.803 -58324.803 -58648.56 -58648.56 313.12632 313.12632 37376.253 37376.253 -26.163907 -26.163907 20000 -58320.924 -58320.924 -58651.158 -58651.158 319.38952 319.38952 37404.296 37404.296 -2591.8628 -2591.8628 Loop time of 265.383 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.717 hours/ns, 3.768 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.64 | 263.64 | 263.64 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25658 | 0.25658 | 0.25658 | 0.0 | 0.10 Output | 0.00022794 | 0.00022794 | 0.00022794 | 0.0 | 0.00 Modify | 1.3177 | 1.3177 | 1.3177 | 0.0 | 0.50 Other | | 0.1646 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391.00 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 920388.0 ave 920388 max 920388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 920388 Ave neighs/atom = 115.04850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.062735141696, Press = -8.62677705489711 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58320.924 -58320.924 -58651.158 -58651.158 319.38952 319.38952 37404.296 37404.296 -2591.8628 -2591.8628 21000 -58322.604 -58322.604 -58645.565 -58645.565 312.35593 312.35593 37366.089 37366.089 1369.2016 1369.2016 Loop time of 265.315 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.699 hours/ns, 3.769 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.58 | 263.58 | 263.58 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25641 | 0.25641 | 0.25641 | 0.0 | 0.10 Output | 0.00022726 | 0.00022726 | 0.00022726 | 0.0 | 0.00 Modify | 1.3167 | 1.3167 | 1.3167 | 0.0 | 0.50 Other | | 0.1652 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382.00 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919350.0 ave 919350 max 919350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919350 Ave neighs/atom = 114.91875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122207713749, Press = 5.84833083384163 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58322.604 -58322.604 -58645.565 -58645.565 312.35593 312.35593 37366.089 37366.089 1369.2016 1369.2016 22000 -58328.162 -58328.162 -58650.146 -58650.146 311.41069 311.41069 37379.02 37379.02 -265.96302 -265.96302 Loop time of 265.554 on 1 procs for 1000 steps with 8000 atoms Performance: 0.325 ns/day, 73.765 hours/ns, 3.766 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.81 | 263.81 | 263.81 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2575 | 0.2575 | 0.2575 | 0.0 | 0.10 Output | 0.00022798 | 0.00022798 | 0.00022798 | 0.0 | 0.00 Modify | 1.3193 | 1.3193 | 1.3193 | 0.0 | 0.50 Other | | 0.1642 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9412.00 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919974.0 ave 919974 max 919974 min 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918416 Ave neighs/atom = 114.80200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439523957012, Press = 3.66932168757258 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58277.972 -58277.972 -58624.858 -58624.858 335.49576 335.49576 37437.673 37437.673 -1938.3265 -1938.3265 23000 -58287.896 -58287.896 -58626.653 -58626.653 327.63323 327.63323 37443.247 37443.247 -3264.3818 -3264.3818 Loop time of 256.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.337 ns/day, 71.300 hours/ns, 3.896 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.94 | 254.94 | 254.94 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25816 | 0.25816 | 0.25816 | 0.0 | 0.10 Output | 0.00027235 | 0.00027235 | 0.00027235 | 0.0 | 0.00 Modify | 1.3154 | 1.3154 | 1.3154 | 0.0 | 0.51 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: 9395.00 ave 9395 max 9395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916520.0 ave 916520 max 916520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916520 Ave neighs/atom = 114.56500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442892493349, Press = -5.38921952005993 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58287.896 -58287.896 -58626.653 -58626.653 327.63323 327.63323 37443.247 37443.247 -3264.3818 -3264.3818 24000 -58277.788 -58277.788 -58623.979 -58623.979 334.82302 334.82302 37390.692 37390.692 2204.2359 2204.2359 Loop time of 256.672 on 1 procs for 1000 steps with 8000 atoms Performance: 0.337 ns/day, 71.298 hours/ns, 3.896 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.94 | 254.94 | 254.94 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25769 | 0.25769 | 0.25769 | 0.0 | 0.10 Output | 0.00022627 | 0.00022627 | 0.00022627 | 0.0 | 0.00 Modify | 1.3161 | 1.3161 | 1.3161 | 0.0 | 0.51 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: 9358.00 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916438.0 ave 916438 max 916438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916438 Ave neighs/atom = 114.55475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.428857030971, Press = -5.37234682053144 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58277.788 -58277.788 -58623.979 -58623.979 334.82302 334.82302 37390.692 37390.692 2204.2359 2204.2359 25000 -58284.647 -58284.647 -58629.765 -58629.765 333.78582 333.78582 37394.612 37394.612 1566.8868 1566.8868 Loop time of 245.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.353 ns/day, 68.080 hours/ns, 4.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.4 | 243.4 | 243.4 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2552 | 0.2552 | 0.2552 | 0.0 | 0.10 Output | 0.0002161 | 0.0002161 | 0.0002161 | 0.0 | 0.00 Modify | 1.2761 | 1.2761 | 1.2761 | 0.0 | 0.52 Other | | 0.1564 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358.00 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917850.0 ave 917850 max 917850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917850 Ave neighs/atom = 114.73125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420695123401, Press = -0.0780632870642736 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58284.647 -58284.647 -58629.765 -58629.765 333.78582 333.78582 37394.612 37394.612 1566.8868 1566.8868 26000 -58280.307 -58280.307 -58624.699 -58624.699 333.08262 333.08262 37416.125 37416.125 -275.23081 -275.23081 Loop time of 243.631 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.675 hours/ns, 4.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.94 | 241.94 | 241.94 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25676 | 0.25676 | 0.25676 | 0.0 | 0.11 Output | 0.00021184 | 0.00021184 | 0.00021184 | 0.0 | 0.00 Modify | 1.2752 | 1.2752 | 1.2752 | 0.0 | 0.52 Other | | 0.1546 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394.00 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918088.0 ave 918088 max 918088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918088 Ave neighs/atom = 114.76100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.49155856783, Press = -1.14995580176453 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58280.307 -58280.307 -58624.699 -58624.699 333.08262 333.08262 37416.125 37416.125 -275.23081 -275.23081 27000 -58279.294 -58279.294 -58623.738 -58623.738 333.13374 333.13374 37420.771 37420.771 -766.39426 -766.39426 Loop time of 243.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.728 hours/ns, 4.101 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.14 | 242.14 | 242.14 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25497 | 0.25497 | 0.25497 | 0.0 | 0.10 Output | 0.00021424 | 0.00021424 | 0.00021424 | 0.0 | 0.00 Modify | 1.2722 | 1.2722 | 1.2722 | 0.0 | 0.52 Other | | 0.1567 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371.00 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917552.0 ave 917552 max 917552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917552 Ave neighs/atom = 114.69400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.487920442862, Press = -0.996191135384034 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58279.294 -58279.294 -58623.738 -58623.738 333.13374 333.13374 37420.771 37420.771 -766.39426 -766.39426 28000 -58281.825 -58281.825 -58622.845 -58622.845 329.82185 329.82185 37434.072 37434.072 -1602.3997 -1602.3997 Loop time of 243.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.636 hours/ns, 4.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.8 | 241.8 | 241.8 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2549 | 0.2549 | 0.2549 | 0.0 | 0.10 Output | 0.0002151 | 0.0002151 | 0.0002151 | 0.0 | 0.00 Modify | 1.2766 | 1.2766 | 1.2766 | 0.0 | 0.52 Other | | 0.1542 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9334.00 ave 9334 max 9334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917070.0 ave 917070 max 917070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917070 Ave neighs/atom = 114.63375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.531735551501, Press = -3.44834846301513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58281.825 -58281.825 -58622.845 -58622.845 329.82185 329.82185 37434.072 37434.072 -1602.3997 -1602.3997 29000 -58282.894 -58282.894 -58631.055 -58631.055 336.72787 336.72787 37378.055 37378.055 3185.228 3185.228 Loop time of 243.745 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.707 hours/ns, 4.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.06 | 242.06 | 242.06 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2554 | 0.2554 | 0.2554 | 0.0 | 0.10 Output | 0.0002281 | 0.0002281 | 0.0002281 | 0.0 | 0.00 Modify | 1.2741 | 1.2741 | 1.2741 | 0.0 | 0.52 Other | | 0.1564 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383.00 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916356.0 ave 916356 max 916356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916356 Ave neighs/atom = 114.54450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.503550661938, Press = -3.77486584735708 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58282.894 -58282.894 -58631.055 -58631.055 336.72787 336.72787 37378.055 37378.055 3185.228 3185.228 30000 -58277.322 -58277.322 -58624.774 -58624.774 336.0428 336.0428 37397.415 37397.415 1677.3208 1677.3208 Loop time of 244.186 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.830 hours/ns, 4.095 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.5 | 242.5 | 242.5 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25636 | 0.25636 | 0.25636 | 0.0 | 0.10 Output | 0.00021438 | 0.00021438 | 0.00021438 | 0.0 | 0.00 Modify | 1.2754 | 1.2754 | 1.2754 | 0.0 | 0.52 Other | | 0.1553 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9441.00 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918800.0 ave 918800 max 918800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918800 Ave neighs/atom = 114.85000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.552752056398, Press = 2.29121053378588 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58277.322 -58277.322 -58624.774 -58624.774 336.0428 336.0428 37397.415 37397.415 1677.3208 1677.3208 31000 -58278.767 -58278.767 -58627.348 -58627.348 337.13425 337.13425 37432.119 37432.119 -1268.9918 -1268.9918 Loop time of 243.716 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.699 hours/ns, 4.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.03 | 242.03 | 242.03 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25866 | 0.25866 | 0.25866 | 0.0 | 0.11 Output | 0.00021769 | 0.00021769 | 0.00021769 | 0.0 | 0.00 Modify | 1.2747 | 1.2747 | 1.2747 | 0.0 | 0.52 Other | | 0.1538 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9386.00 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917826.0 ave 917826 max 917826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917826 Ave neighs/atom = 114.72825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.533409350179, Press = -0.181198883258347 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58278.767 -58278.767 -58627.348 -58627.348 337.13425 337.13425 37432.119 37432.119 -1268.9918 -1268.9918 32000 -58286.632 -58286.632 -58631.487 -58631.487 333.53161 333.53161 37421.739 37421.739 -1382.726 -1382.726 Loop time of 243.539 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.650 hours/ns, 4.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.85 | 241.85 | 241.85 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26067 | 0.26067 | 0.26067 | 0.0 | 0.11 Output | 0.00027622 | 0.00027622 | 0.00027622 | 0.0 | 0.00 Modify | 1.2741 | 1.2741 | 1.2741 | 0.0 | 0.52 Other | | 0.1539 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9438.00 ave 9438 max 9438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916374.0 ave 916374 max 916374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916374 Ave neighs/atom = 114.54675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.518523711976, Press = -2.98474307498757 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58286.632 -58286.632 -58631.487 -58631.487 333.53161 333.53161 37421.739 37421.739 -1382.726 -1382.726 33000 -58280.53 -58280.53 -58625.008 -58625.008 333.16599 333.16599 37398.975 37398.975 1652.2736 1652.2736 Loop time of 243.719 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.700 hours/ns, 4.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.04 | 242.04 | 242.04 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25564 | 0.25564 | 0.25564 | 0.0 | 0.10 Output | 0.00024767 | 0.00024767 | 0.00024767 | 0.0 | 0.00 Modify | 1.2725 | 1.2725 | 1.2725 | 0.0 | 0.52 Other | | 0.1544 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397.00 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917272.0 ave 917272 max 917272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917272 Ave neighs/atom = 114.65900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.464750705193, Press = -1.90399336610166 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58280.53 -58280.53 -58625.008 -58625.008 333.16599 333.16599 37398.975 37398.975 1652.2736 1652.2736 34000 -58289.775 -58289.775 -58628.538 -58628.538 327.63876 327.63876 37402.521 37402.521 484.94475 484.94475 Loop time of 243.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.692 hours/ns, 4.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242 | 242 | 242 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25797 | 0.25797 | 0.25797 | 0.0 | 0.11 Output | 0.00021335 | 0.00021335 | 0.00021335 | 0.0 | 0.00 Modify | 1.2723 | 1.2723 | 1.2723 | 0.0 | 0.52 Other | | 0.1552 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9420.00 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917722.0 ave 917722 max 917722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917722 Ave neighs/atom = 114.71525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.404263710435, Press = 0.590706497317488 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58289.775 -58289.775 -58628.538 -58628.538 327.63876 327.63876 37402.521 37402.521 484.94475 484.94475 35000 -58286.809 -58286.809 -58626.213 -58626.213 328.25857 328.25857 37405.536 37405.536 1079.756 1079.756 Loop time of 243.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.636 hours/ns, 4.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.8 | 241.8 | 241.8 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25687 | 0.25687 | 0.25687 | 0.0 | 0.11 Output | 0.00021468 | 0.00021468 | 0.00021468 | 0.0 | 0.00 Modify | 1.2744 | 1.2744 | 1.2744 | 0.0 | 0.52 Other | | 0.1542 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9428.00 ave 9428 max 9428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917770.0 ave 917770 max 917770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917770 Ave neighs/atom = 114.72125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401825949794, Press = -1.23755348354511 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58286.809 -58286.809 -58626.213 -58626.213 328.25857 328.25857 37405.536 37405.536 1079.756 1079.756 36000 -58278.015 -58278.015 -58628.371 -58628.371 338.85132 338.85132 37420.929 37420.929 -501.98804 -501.98804 Loop time of 243.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.580 hours/ns, 4.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.61 | 241.61 | 241.61 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25633 | 0.25633 | 0.25633 | 0.0 | 0.11 Output | 0.0002542 | 0.0002542 | 0.0002542 | 0.0 | 0.00 Modify | 1.2701 | 1.2701 | 1.2701 | 0.0 | 0.52 Other | | 0.1544 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9406.00 ave 9406 max 9406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916908.0 ave 916908 max 916908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916908 Ave neighs/atom = 114.61350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411173973358, Press = -0.249937333388237 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58278.015 -58278.015 -58628.371 -58628.371 338.85132 338.85132 37420.929 37420.929 -501.98804 -501.98804 37000 -58283.787 -58283.787 -58629.053 -58629.053 333.9292 333.9292 37436.642 37436.642 -2234.907 -2234.907 Loop time of 243.239 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.567 hours/ns, 4.111 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.55 | 241.55 | 241.55 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25884 | 0.25884 | 0.25884 | 0.0 | 0.11 Output | 0.00025394 | 0.00025394 | 0.00025394 | 0.0 | 0.00 Modify | 1.2707 | 1.2707 | 1.2707 | 0.0 | 0.52 Other | | 0.1558 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9443.00 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917048.0 ave 917048 max 917048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917048 Ave neighs/atom = 114.63100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.402630805054, Press = -3.07170771999454 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58283.787 -58283.787 -58629.053 -58629.053 333.9292 333.9292 37436.642 37436.642 -2234.907 -2234.907 38000 -58283.349 -58283.349 -58627.44 -58627.44 332.79222 332.79222 37374.203 37374.203 3724.8878 3724.8878 Loop time of 243.463 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.628 hours/ns, 4.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.78 | 241.78 | 241.78 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25774 | 0.25774 | 0.25774 | 0.0 | 0.11 Output | 0.0002166 | 0.0002166 | 0.0002166 | 0.0 | 0.00 Modify | 1.2729 | 1.2729 | 1.2729 | 0.0 | 0.52 Other | | 0.155 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9444.00 ave 9444 max 9444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916368.0 ave 916368 max 916368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916368 Ave neighs/atom = 114.54600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.405057270764, Press = -3.4020225621648 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58283.349 -58283.349 -58627.44 -58627.44 332.79222 332.79222 37374.203 37374.203 3724.8878 3724.8878 39000 -58274.407 -58274.407 -58625.979 -58625.979 340.02773 340.02773 37406.078 37406.078 1355.7059 1355.7059 Loop time of 243.793 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.720 hours/ns, 4.102 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.11 | 242.11 | 242.11 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25533 | 0.25533 | 0.25533 | 0.0 | 0.10 Output | 0.00022138 | 0.00022138 | 0.00022138 | 0.0 | 0.00 Modify | 1.2704 | 1.2704 | 1.2704 | 0.0 | 0.52 Other | | 0.1548 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384.00 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918768.0 ave 918768 max 918768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918768 Ave neighs/atom = 114.84600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419061863691, Press = 1.78426765026155 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58274.407 -58274.407 -58625.979 -58625.979 340.02773 340.02773 37406.078 37406.078 1355.7059 1355.7059 40000 -58284.526 -58284.526 -58627.3 -58627.3 331.51762 331.51762 37428.255 37428.255 -1460.6211 -1460.6211 Loop time of 243.566 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.657 hours/ns, 4.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.88 | 241.88 | 241.88 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25606 | 0.25606 | 0.25606 | 0.0 | 0.11 Output | 0.00022053 | 0.00022053 | 0.00022053 | 0.0 | 0.00 Modify | 1.2733 | 1.2733 | 1.2733 | 0.0 | 0.52 Other | | 0.1549 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381.00 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917168.0 ave 917168 max 917168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917168 Ave neighs/atom = 114.64600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446260723242, Press = -0.636320241303989 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58284.526 -58284.526 -58627.3 -58627.3 331.51762 331.51762 37428.255 37428.255 -1460.6211 -1460.6211 41000 -58283.706 -58283.706 -58625.188 -58625.188 330.26883 330.26883 37412.459 37412.459 489.70665 489.70665 Loop time of 243.361 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.600 hours/ns, 4.109 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.68 | 241.68 | 241.68 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25601 | 0.25601 | 0.25601 | 0.0 | 0.11 Output | 0.00021541 | 0.00021541 | 0.00021541 | 0.0 | 0.00 Modify | 1.2715 | 1.2715 | 1.2715 | 0.0 | 0.52 Other | | 0.1567 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371.00 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917236.0 ave 917236 max 917236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917236 Ave neighs/atom = 114.65450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.470842203543, Press = -2.10465237331188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58283.706 -58283.706 -58625.188 -58625.188 330.26883 330.26883 37412.459 37412.459 489.70665 489.70665 42000 -58284.54 -58284.54 -58625.473 -58625.473 329.73791 329.73791 37407.557 37407.557 540.30446 540.30446 Loop time of 243.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.656 hours/ns, 4.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.88 | 241.88 | 241.88 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25586 | 0.25586 | 0.25586 | 0.0 | 0.11 Output | 0.0002809 | 0.0002809 | 0.0002809 | 0.0 | 0.00 Modify | 1.2717 | 1.2717 | 1.2717 | 0.0 | 0.52 Other | | 0.1548 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374.00 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917314.0 ave 917314 max 917314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917314 Ave neighs/atom = 114.66425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.460034330333, Press = -0.729340682289804 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58284.54 -58284.54 -58625.473 -58625.473 329.73791 329.73791 37407.557 37407.557 540.30446 540.30446 43000 -58283.044 -58283.044 -58626.79 -58626.79 332.45787 332.45787 37410.911 37410.911 261.28175 261.28175 Loop time of 243.442 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.623 hours/ns, 4.108 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.76 | 241.76 | 241.76 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25711 | 0.25711 | 0.25711 | 0.0 | 0.11 Output | 0.00027695 | 0.00027695 | 0.00027695 | 0.0 | 0.00 Modify | 1.2728 | 1.2728 | 1.2728 | 0.0 | 0.52 Other | | 0.1537 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410.00 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918058.0 ave 918058 max 918058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918058 Ave neighs/atom = 114.75725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.455106245031, Press = -0.15957151239029 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58283.044 -58283.044 -58626.79 -58626.79 332.45787 332.45787 37410.911 37410.911 261.28175 261.28175 44000 -58283.57 -58283.57 -58625.07 -58625.07 330.28621 330.28621 37412.548 37412.548 406.63355 406.63355 Loop time of 243.308 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.585 hours/ns, 4.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.62 | 241.62 | 241.62 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25875 | 0.25875 | 0.25875 | 0.0 | 0.11 Output | 0.00021947 | 0.00021947 | 0.00021947 | 0.0 | 0.00 Modify | 1.2721 | 1.2721 | 1.2721 | 0.0 | 0.52 Other | | 0.1554 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418.00 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917444.0 ave 917444 max 917444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917444 Ave neighs/atom = 114.68050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429695345772, Press = -1.21676418622776 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58283.57 -58283.57 -58625.07 -58625.07 330.28621 330.28621 37412.548 37412.548 406.63355 406.63355 45000 -58280.268 -58280.268 -58626.483 -58626.483 334.84651 334.84651 37409.188 37409.188 854.71732 854.71732 Loop time of 243.356 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.599 hours/ns, 4.109 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.67 | 241.67 | 241.67 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25538 | 0.25538 | 0.25538 | 0.0 | 0.10 Output | 0.00021377 | 0.00021377 | 0.00021377 | 0.0 | 0.00 Modify | 1.2719 | 1.2719 | 1.2719 | 0.0 | 0.52 Other | | 0.155 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381.00 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917486.0 ave 917486 max 917486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917486 Ave neighs/atom = 114.68575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437899002649, Press = -0.806444546148235 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58280.268 -58280.268 -58626.483 -58626.483 334.84651 334.84651 37409.188 37409.188 854.71732 854.71732 46000 -58273.476 -58273.476 -58622.165 -58622.165 337.23938 337.23938 37436.386 37436.386 -1432.9471 -1432.9471 Loop time of 243.558 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.655 hours/ns, 4.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.87 | 241.87 | 241.87 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25804 | 0.25804 | 0.25804 | 0.0 | 0.11 Output | 0.00021554 | 0.00021554 | 0.00021554 | 0.0 | 0.00 Modify | 1.2703 | 1.2703 | 1.2703 | 0.0 | 0.52 Other | | 0.1549 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9404.00 ave 9404 max 9404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917790.0 ave 917790 max 917790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917790 Ave neighs/atom = 114.72375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.436189623714, Press = 0.0373731705015174 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58273.476 -58273.476 -58622.165 -58622.165 337.23938 337.23938 37436.386 37436.386 -1432.9471 -1432.9471 47000 -58284.065 -58284.065 -58627.095 -58627.095 331.76619 331.76619 37425.219 37425.219 -941.5836 -941.5836 Loop time of 243.299 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.583 hours/ns, 4.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.62 | 241.62 | 241.62 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25773 | 0.25773 | 0.25773 | 0.0 | 0.11 Output | 0.0002788 | 0.0002788 | 0.0002788 | 0.0 | 0.00 Modify | 1.2717 | 1.2717 | 1.2717 | 0.0 | 0.52 Other | | 0.1536 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371.00 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916592.0 ave 916592 max 916592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916592 Ave neighs/atom = 114.57400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.45503784423, Press = -3.23992293710964 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58284.065 -58284.065 -58627.095 -58627.095 331.76619 331.76619 37425.219 37425.219 -941.5836 -941.5836 48000 -58269.774 -58269.774 -58626.409 -58626.409 344.92419 344.92419 37383.576 37383.576 3308.5294 3308.5294 Loop time of 243.569 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.658 hours/ns, 4.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.89 | 241.89 | 241.89 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25595 | 0.25595 | 0.25595 | 0.0 | 0.11 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 1.2711 | 1.2711 | 1.2711 | 0.0 | 0.52 Other | | 0.1546 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367.00 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917186.0 ave 917186 max 917186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917186 Ave neighs/atom = 114.64825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.487369790368, Press = -1.53760852401755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58269.774 -58269.774 -58626.409 -58626.409 344.92419 344.92419 37383.576 37383.576 3308.5294 3308.5294 49000 -58283.908 -58283.908 -58623.895 -58623.895 328.82216 328.82216 37414.459 37414.459 316.5274 316.5274 Loop time of 243.744 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.707 hours/ns, 4.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.05 | 242.05 | 242.05 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2589 | 0.2589 | 0.2589 | 0.0 | 0.11 Output | 0.00024522 | 0.00024522 | 0.00024522 | 0.0 | 0.00 Modify | 1.2748 | 1.2748 | 1.2748 | 0.0 | 0.52 Other | | 0.1555 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9457.00 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918552.0 ave 918552 max 918552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918552 Ave neighs/atom = 114.81900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.489382645432, Press = 0.781037070103488 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58283.908 -58283.908 -58623.895 -58623.895 328.82216 328.82216 37414.459 37414.459 316.5274 316.5274 50000 -58285.219 -58285.219 -58628.246 -58628.246 331.76362 331.76362 37421.898 37421.898 -1151.9683 -1151.9683 Loop time of 243.433 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.620 hours/ns, 4.108 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.75 | 241.75 | 241.75 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25547 | 0.25547 | 0.25547 | 0.0 | 0.10 Output | 0.00021688 | 0.00021688 | 0.00021688 | 0.0 | 0.00 Modify | 1.2728 | 1.2728 | 1.2728 | 0.0 | 0.52 Other | | 0.154 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401.00 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917154.0 ave 917154 max 917154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917154 Ave neighs/atom = 114.64425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.486102034835, Press = -1.03652687693943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58285.219 -58285.219 -58628.246 -58628.246 331.76362 331.76362 37421.898 37421.898 -1151.9683 -1151.9683 51000 -58283.433 -58283.433 -58626.399 -58626.399 331.70359 331.70359 37405.528 37405.528 340.64912 340.64912 Loop time of 243.836 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.732 hours/ns, 4.101 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.15 | 242.15 | 242.15 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25585 | 0.25585 | 0.25585 | 0.0 | 0.10 Output | 0.00028725 | 0.00028725 | 0.00028725 | 0.0 | 0.00 Modify | 1.2769 | 1.2769 | 1.2769 | 0.0 | 0.52 Other | | 0.1552 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9386.00 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917360.0 ave 917360 max 917360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917360 Ave neighs/atom = 114.67000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446789427853, Press = -1.38225312126376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58283.433 -58283.433 -58626.399 -58626.399 331.70359 331.70359 37405.528 37405.528 340.64912 340.64912 52000 -58283.158 -58283.158 -58628.117 -58628.117 333.63215 333.63215 37398.881 37398.881 1127.437 1127.437 Loop time of 243.722 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.700 hours/ns, 4.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.04 | 242.04 | 242.04 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25746 | 0.25746 | 0.25746 | 0.0 | 0.11 Output | 0.00021595 | 0.00021595 | 0.00021595 | 0.0 | 0.00 Modify | 1.2713 | 1.2713 | 1.2713 | 0.0 | 0.52 Other | | 0.1546 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9433.00 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918284.0 ave 918284 max 918284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918284 Ave neighs/atom = 114.78550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.448665772123, Press = -0.149443736353034 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58283.158 -58283.158 -58628.117 -58628.117 333.63215 333.63215 37398.881 37398.881 1127.437 1127.437 53000 -58272.861 -58272.861 -58621.299 -58621.299 336.99621 336.99621 37446.972 37446.972 -2614.3308 -2614.3308 Loop time of 243.815 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.726 hours/ns, 4.101 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.13 | 242.13 | 242.13 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25671 | 0.25671 | 0.25671 | 0.0 | 0.11 Output | 0.00021609 | 0.00021609 | 0.00021609 | 0.0 | 0.00 Modify | 1.2734 | 1.2734 | 1.2734 | 0.0 | 0.52 Other | | 0.154 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370.00 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918082.0 ave 918082 max 918082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918082 Ave neighs/atom = 114.76025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.463581393864, Press = -0.0260763258878231 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58272.861 -58272.861 -58621.299 -58621.299 336.99621 336.99621 37446.972 37446.972 -2614.3308 -2614.3308 54000 -58284.414 -58284.414 -58626.658 -58626.658 331.00591 331.00591 37426.579 37426.579 -1723.824 -1723.824 Loop time of 243.703 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.695 hours/ns, 4.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.02 | 242.02 | 242.02 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25848 | 0.25848 | 0.25848 | 0.0 | 0.11 Output | 0.00021598 | 0.00021598 | 0.00021598 | 0.0 | 0.00 Modify | 1.2731 | 1.2731 | 1.2731 | 0.0 | 0.52 Other | | 0.1542 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396.00 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916622.0 ave 916622 max 916622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916622 Ave neighs/atom = 114.57775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.472400394955, Press = -2.98662983911098 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58284.414 -58284.414 -58626.658 -58626.658 331.00591 331.00591 37426.579 37426.579 -1723.824 -1723.824 55000 -58274.092 -58274.092 -58620.522 -58620.522 335.0551 335.0551 37390.316 37390.316 3207.9081 3207.9081 Loop time of 243.367 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.602 hours/ns, 4.109 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.68 | 241.68 | 241.68 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25643 | 0.25643 | 0.25643 | 0.0 | 0.11 Output | 0.00028197 | 0.00028197 | 0.00028197 | 0.0 | 0.00 Modify | 1.2728 | 1.2728 | 1.2728 | 0.0 | 0.52 Other | | 0.1565 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421.00 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917340.0 ave 917340 max 917340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917340 Ave neighs/atom = 114.66750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.493002842687, Press = -1.10870339754971 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58274.092 -58274.092 -58620.522 -58620.522 335.0551 335.0551 37390.316 37390.316 3207.9081 3207.9081 56000 -58282.721 -58282.721 -58624.336 -58624.336 330.39783 330.39783 37407.716 37407.716 862.21655 862.21655 Loop time of 243.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.639 hours/ns, 4.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.82 | 241.82 | 241.82 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2563 | 0.2563 | 0.2563 | 0.0 | 0.11 Output | 0.0016494 | 0.0016494 | 0.0016494 | 0.0 | 0.00 Modify | 1.2711 | 1.2711 | 1.2711 | 0.0 | 0.52 Other | | 0.1555 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9434.00 ave 9434 max 9434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917762.0 ave 917762 max 917762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917762 Ave neighs/atom = 114.72025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.494636453465, Press = 0.72045036763899 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58282.721 -58282.721 -58624.336 -58624.336 330.39783 330.39783 37407.716 37407.716 862.21655 862.21655 57000 -58279.562 -58279.562 -58626.643 -58626.643 335.6832 335.6832 37434.189 37434.189 -1807.6799 -1807.6799 Loop time of 243.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.606 hours/ns, 4.109 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.7 | 241.7 | 241.7 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25558 | 0.25558 | 0.25558 | 0.0 | 0.11 Output | 0.0002226 | 0.0002226 | 0.0002226 | 0.0 | 0.00 Modify | 1.2729 | 1.2729 | 1.2729 | 0.0 | 0.52 Other | | 0.1547 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374.00 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917736.0 ave 917736 max 917736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917736 Ave neighs/atom = 114.71700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.503170954211, Press = -0.662881813866357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58279.562 -58279.562 -58626.643 -58626.643 335.6832 335.6832 37434.189 37434.189 -1807.6799 -1807.6799 58000 -58278.383 -58278.383 -58623.965 -58623.965 334.23439 334.23439 37421.462 37421.462 -692.00856 -692.00856 Loop time of 243.555 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.654 hours/ns, 4.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.87 | 241.87 | 241.87 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25793 | 0.25793 | 0.25793 | 0.0 | 0.11 Output | 0.00021697 | 0.00021697 | 0.00021697 | 0.0 | 0.00 Modify | 1.2725 | 1.2725 | 1.2725 | 0.0 | 0.52 Other | | 0.1548 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411.00 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916972.0 ave 916972 max 916972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916972 Ave neighs/atom = 114.62150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.488491900851, Press = -1.06021766689197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58278.383 -58278.383 -58623.965 -58623.965 334.23439 334.23439 37421.462 37421.462 -692.00856 -692.00856 59000 -58282.952 -58282.952 -58630.017 -58630.017 335.66843 335.66843 37407.459 37407.459 10.395435 10.395435 Loop time of 243.302 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.584 hours/ns, 4.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.62 | 241.62 | 241.62 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25633 | 0.25633 | 0.25633 | 0.0 | 0.11 Output | 0.0002756 | 0.0002756 | 0.0002756 | 0.0 | 0.00 Modify | 1.2729 | 1.2729 | 1.2729 | 0.0 | 0.52 Other | | 0.1542 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391.00 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917738.0 ave 917738 max 917738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917738 Ave neighs/atom = 114.71725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.488628860558, Press = -0.90945504341212 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58282.952 -58282.952 -58630.017 -58630.017 335.66843 335.66843 37407.459 37407.459 10.395435 10.395435 60000 -58279.72 -58279.72 -58626.086 -58626.086 334.99166 334.99166 37415.01 37415.01 -214.52617 -214.52617 Loop time of 243.626 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.674 hours/ns, 4.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.94 | 241.94 | 241.94 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25739 | 0.25739 | 0.25739 | 0.0 | 0.11 Output | 0.00034835 | 0.00034835 | 0.00034835 | 0.0 | 0.00 Modify | 1.2709 | 1.2709 | 1.2709 | 0.0 | 0.52 Other | | 0.1559 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9470.00 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918236.0 ave 918236 max 918236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918236 Ave neighs/atom = 114.77950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.480095166425, Press = -0.618909844704452 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58279.72 -58279.72 -58626.086 -58626.086 334.99166 334.99166 37415.01 37415.01 -214.52617 -214.52617 61000 -58278.163 -58278.163 -58621.156 -58621.156 331.73004 331.73004 37414.426 37414.426 633.55354 633.55354 Loop time of 243.703 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.695 hours/ns, 4.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.02 | 242.02 | 242.02 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25542 | 0.25542 | 0.25542 | 0.0 | 0.10 Output | 0.00021489 | 0.00021489 | 0.00021489 | 0.0 | 0.00 Modify | 1.2713 | 1.2713 | 1.2713 | 0.0 | 0.52 Other | | 0.1552 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408.00 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917786.0 ave 917786 max 917786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917786 Ave neighs/atom = 114.72325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.481199355847, Press = -0.914814692449287 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58278.163 -58278.163 -58621.156 -58621.156 331.73004 331.73004 37414.426 37414.426 633.55354 633.55354 62000 -58282.51 -58282.51 -58627.682 -58627.682 333.83766 333.83766 37411.833 37411.833 -316.56185 -316.56185 Loop time of 243.545 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.651 hours/ns, 4.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.87 | 241.87 | 241.87 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25594 | 0.25594 | 0.25594 | 0.0 | 0.11 Output | 0.00028521 | 0.00028521 | 0.00028521 | 0.0 | 0.00 Modify | 1.2694 | 1.2694 | 1.2694 | 0.0 | 0.52 Other | | 0.1543 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9354.00 ave 9354 max 9354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917604.0 ave 917604 max 917604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917604 Ave neighs/atom = 114.70050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.450859679833, Press = -0.592166077287978 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58282.51 -58282.51 -58627.682 -58627.682 333.83766 333.83766 37411.833 37411.833 -316.56185 -316.56185 63000 -58282.734 -58282.734 -58626.127 -58626.127 332.11719 332.11719 37414.798 37414.798 -292.40715 -292.40715 Loop time of 243.572 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.659 hours/ns, 4.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.89 | 241.89 | 241.89 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25506 | 0.25506 | 0.25506 | 0.0 | 0.10 Output | 0.00031881 | 0.00031881 | 0.00031881 | 0.0 | 0.00 Modify | 1.273 | 1.273 | 1.273 | 0.0 | 0.52 Other | | 0.1566 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413.00 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917686.0 ave 917686 max 917686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917686 Ave neighs/atom = 114.71075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439499950316, Press = -1.2428308423919 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58282.734 -58282.734 -58626.127 -58626.127 332.11719 332.11719 37414.798 37414.798 -292.40715 -292.40715 64000 -58278.419 -58278.419 -58624.985 -58624.985 335.18505 335.18505 37401.525 37401.525 1417.3531 1417.3531 Loop time of 243.555 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.654 hours/ns, 4.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.87 | 241.87 | 241.87 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25606 | 0.25606 | 0.25606 | 0.0 | 0.11 Output | 0.00021479 | 0.00021479 | 0.00021479 | 0.0 | 0.00 Modify | 1.2735 | 1.2735 | 1.2735 | 0.0 | 0.52 Other | | 0.1558 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9375.00 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917274.0 ave 917274 max 917274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917274 Ave neighs/atom = 114.65925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.432147837208, Press = -0.843906470264863 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58278.419 -58278.419 -58624.985 -58624.985 335.18505 335.18505 37401.525 37401.525 1417.3531 1417.3531 65000 -58283.86 -58283.86 -58629.423 -58629.423 334.21603 334.21603 37407.684 37407.684 462.02753 462.02753 Loop time of 243.727 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.702 hours/ns, 4.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.04 | 242.04 | 242.04 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25652 | 0.25652 | 0.25652 | 0.0 | 0.11 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 1.2747 | 1.2747 | 1.2747 | 0.0 | 0.52 Other | | 0.155 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9430.00 ave 9430 max 9430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918164.0 ave 918164 max 918164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918164 Ave neighs/atom = 114.77050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426783952422, Press = -0.0621341787739457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58283.86 -58283.86 -58629.423 -58629.423 334.21603 334.21603 37407.684 37407.684 462.02753 462.02753 66000 -58285.427 -58285.427 -58630.907 -58630.907 334.13541 334.13541 37432.274 37432.274 -2317.9926 -2317.9926 Loop time of 243.463 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.629 hours/ns, 4.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.78 | 241.78 | 241.78 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25519 | 0.25519 | 0.25519 | 0.0 | 0.10 Output | 0.00028079 | 0.00028079 | 0.00028079 | 0.0 | 0.00 Modify | 1.2732 | 1.2732 | 1.2732 | 0.0 | 0.52 Other | | 0.1539 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411.00 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917550.0 ave 917550 max 917550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917550 Ave neighs/atom = 114.69375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426203118497, Press = -0.975793907178346 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58285.427 -58285.427 -58630.907 -58630.907 334.13541 334.13541 37432.274 37432.274 -2317.9926 -2317.9926 67000 -58286.753 -58286.753 -58631.01 -58631.01 332.95271 332.95271 37395.944 37395.944 865.03019 865.03019 Loop time of 243.414 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.615 hours/ns, 4.108 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.73 | 241.73 | 241.73 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25523 | 0.25523 | 0.25523 | 0.0 | 0.10 Output | 0.00021479 | 0.00021479 | 0.00021479 | 0.0 | 0.00 Modify | 1.2732 | 1.2732 | 1.2732 | 0.0 | 0.52 Other | | 0.1552 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383.00 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916956.0 ave 916956 max 916956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916956 Ave neighs/atom = 114.61950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415838718253, Press = -1.81298989272786 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58286.753 -58286.753 -58631.01 -58631.01 332.95271 332.95271 37395.944 37395.944 865.03019 865.03019 68000 -58281.801 -58281.801 -58627.844 -58627.844 334.68017 334.68017 37395.547 37395.547 1559.4061 1559.4061 Loop time of 243.528 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.647 hours/ns, 4.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.85 | 241.85 | 241.85 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25458 | 0.25458 | 0.25458 | 0.0 | 0.10 Output | 0.00027671 | 0.00027671 | 0.00027671 | 0.0 | 0.00 Modify | 1.2713 | 1.2713 | 1.2713 | 0.0 | 0.52 Other | | 0.1552 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397.00 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918512.0 ave 918512 max 918512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918512 Ave neighs/atom = 114.81400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419393767654, Press = 0.0869270793611381 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58281.801 -58281.801 -58627.844 -58627.844 334.68017 334.68017 37395.547 37395.547 1559.4061 1559.4061 69000 -58280.872 -58280.872 -58621.866 -58621.866 329.79673 329.79673 37447.631 37447.631 -2839.4031 -2839.4031 Loop time of 243.813 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.726 hours/ns, 4.102 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.13 | 242.13 | 242.13 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25627 | 0.25627 | 0.25627 | 0.0 | 0.11 Output | 0.00022688 | 0.00022688 | 0.00022688 | 0.0 | 0.00 Modify | 1.2736 | 1.2736 | 1.2736 | 0.0 | 0.52 Other | | 0.1547 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361.00 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918096.0 ave 918096 max 918096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918096 Ave neighs/atom = 114.76200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.414116844543, Press = -0.166477763616251 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58280.872 -58280.872 -58621.866 -58621.866 329.79673 329.79673 37447.631 37447.631 -2839.4031 -2839.4031 70000 -58284.456 -58284.456 -58627.824 -58627.824 332.09208 332.09208 37423.611 37423.611 -1075.0053 -1075.0053 Loop time of 243.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.581 hours/ns, 4.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.6 | 241.6 | 241.6 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2557 | 0.2557 | 0.2557 | 0.0 | 0.11 Output | 0.00021798 | 0.00021798 | 0.00021798 | 0.0 | 0.00 Modify | 1.2733 | 1.2733 | 1.2733 | 0.0 | 0.52 Other | | 0.1565 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370.00 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916070.0 ave 916070 max 916070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916070 Ave neighs/atom = 114.50875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416508199336, Press = -2.16778185936002 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58284.456 -58284.456 -58627.824 -58627.824 332.09208 332.09208 37423.611 37423.611 -1075.0053 -1075.0053 71000 -58280.729 -58280.729 -58629.287 -58629.287 337.1122 337.1122 37396.7 37396.7 1821.6111 1821.6111 Loop time of 243.771 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.714 hours/ns, 4.102 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.08 | 242.08 | 242.08 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25747 | 0.25747 | 0.25747 | 0.0 | 0.11 Output | 0.00021554 | 0.00021554 | 0.00021554 | 0.0 | 0.00 Modify | 1.2736 | 1.2736 | 1.2736 | 0.0 | 0.52 Other | | 0.1568 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9431.00 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917464.0 ave 917464 max 917464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917464 Ave neighs/atom = 114.68300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.407754799818, Press = -0.918866156969341 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58280.729 -58280.729 -58629.287 -58629.287 337.1122 337.1122 37396.7 37396.7 1821.6111 1821.6111 72000 -58282.561 -58282.561 -58626.485 -58626.485 332.63028 332.63028 37420.23 37420.23 -347.35462 -347.35462 Loop time of 243.954 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.765 hours/ns, 4.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.27 | 242.27 | 242.27 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25775 | 0.25775 | 0.25775 | 0.0 | 0.11 Output | 0.00027681 | 0.00027681 | 0.00027681 | 0.0 | 0.00 Modify | 1.2739 | 1.2739 | 1.2739 | 0.0 | 0.52 Other | | 0.1564 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410.00 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918612.0 ave 918612 max 918612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918612 Ave neighs/atom = 114.82650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.403956768607, Press = -0.312749740843391 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58282.561 -58282.561 -58626.485 -58626.485 332.63028 332.63028 37420.23 37420.23 -347.35462 -347.35462 73000 -58282.379 -58282.379 -58624.72 -58624.72 331.09911 331.09911 37423.202 37423.202 -510.60839 -510.60839 Loop time of 243.596 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.665 hours/ns, 4.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.91 | 241.91 | 241.91 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2551 | 0.2551 | 0.2551 | 0.0 | 0.10 Output | 0.000216 | 0.000216 | 0.000216 | 0.0 | 0.00 Modify | 1.2741 | 1.2741 | 1.2741 | 0.0 | 0.52 Other | | 0.1557 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9342.00 ave 9342 max 9342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917464.0 ave 917464 max 917464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917464 Ave neighs/atom = 114.68300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.379586322318, Press = -0.839838219926627 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -58282.379 -58282.379 -58624.72 -58624.72 331.09911 331.09911 37423.202 37423.202 -510.60839 -510.60839 74000 -58292.851 -58292.851 -58630.934 -58630.934 326.98099 326.98099 37402.003 37402.003 590.89042 590.89042 Loop time of 243.231 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.564 hours/ns, 4.111 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.55 | 241.55 | 241.55 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25603 | 0.25603 | 0.25603 | 0.0 | 0.11 Output | 0.00021534 | 0.00021534 | 0.00021534 | 0.0 | 0.00 Modify | 1.2727 | 1.2727 | 1.2727 | 0.0 | 0.52 Other | | 0.1554 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364.00 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916528.0 ave 916528 max 916528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916528 Ave neighs/atom = 114.56600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.360368153801, Press = -0.999621156941556 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -58292.851 -58292.851 -58630.934 -58630.934 326.98099 326.98099 37402.003 37402.003 590.89042 590.89042 75000 -58284.233 -58284.233 -58633.401 -58633.401 337.7023 337.7023 37418.42 37418.42 -679.76374 -679.76374 Loop time of 243.353 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.598 hours/ns, 4.109 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.67 | 241.67 | 241.67 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25381 | 0.25381 | 0.25381 | 0.0 | 0.10 Output | 0.00027842 | 0.00027842 | 0.00027842 | 0.0 | 0.00 Modify | 1.2706 | 1.2706 | 1.2706 | 0.0 | 0.52 Other | | 0.1558 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372.00 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917944.0 ave 917944 max 917944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917944 Ave neighs/atom = 114.74300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.34953389562, Press = -0.735471990214054 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -58284.233 -58284.233 -58633.401 -58633.401 337.7023 337.7023 37418.42 37418.42 -679.76374 -679.76374 76000 -58277.798 -58277.798 -58625.406 -58625.406 336.19365 336.19365 37432.269 37432.269 -1288.2943 -1288.2943 Loop time of 243.334 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.593 hours/ns, 4.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.65 | 241.65 | 241.65 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25719 | 0.25719 | 0.25719 | 0.0 | 0.11 Output | 0.00028083 | 0.00028083 | 0.00028083 | 0.0 | 0.00 Modify | 1.2711 | 1.2711 | 1.2711 | 0.0 | 0.52 Other | | 0.1544 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9436.00 ave 9436 max 9436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916856.0 ave 916856 max 916856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916856 Ave neighs/atom = 114.60700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.343584143242, Press = -0.777459865548662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -58277.798 -58277.798 -58625.406 -58625.406 336.19365 336.19365 37432.269 37432.269 -1288.2943 -1288.2943 77000 -58289.152 -58289.152 -58628.212 -58628.212 327.92602 327.92602 37406.154 37406.154 809.20657 809.20657 Loop time of 243.352 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.598 hours/ns, 4.109 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.66 | 241.66 | 241.66 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25618 | 0.25618 | 0.25618 | 0.0 | 0.11 Output | 0.00028204 | 0.00028204 | 0.00028204 | 0.0 | 0.00 Modify | 1.2759 | 1.2759 | 1.2759 | 0.0 | 0.52 Other | | 0.1556 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402.00 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916684.0 ave 916684 max 916684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916684 Ave neighs/atom = 114.58550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.34875853624, Press = -1.76326292627334 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -58289.152 -58289.152 -58628.212 -58628.212 327.92602 327.92602 37406.154 37406.154 809.20657 809.20657 78000 -58279.884 -58279.884 -58625.587 -58625.587 334.35146 334.35146 37380.688 37380.688 3282.6155 3282.6155 Loop time of 243.487 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.635 hours/ns, 4.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.8 | 241.8 | 241.8 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25848 | 0.25848 | 0.25848 | 0.0 | 0.11 Output | 0.0002693 | 0.0002693 | 0.0002693 | 0.0 | 0.00 Modify | 1.2748 | 1.2748 | 1.2748 | 0.0 | 0.52 Other | | 0.1548 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9451.00 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917616.0 ave 917616 max 917616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917616 Ave neighs/atom = 114.70200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350255719499, Press = -0.446511647536502 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -58279.884 -58279.884 -58625.587 -58625.587 334.35146 334.35146 37380.688 37380.688 3282.6155 3282.6155 79000 -58281.33 -58281.33 -58625.145 -58625.145 332.52477 332.52477 37434.241 37434.241 -1449.1283 -1449.1283 Loop time of 243.788 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.719 hours/ns, 4.102 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.1 | 242.1 | 242.1 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25888 | 0.25888 | 0.25888 | 0.0 | 0.11 Output | 0.00021718 | 0.00021718 | 0.00021718 | 0.0 | 0.00 Modify | 1.2739 | 1.2739 | 1.2739 | 0.0 | 0.52 Other | | 0.1568 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399.00 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918306.0 ave 918306 max 918306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918306 Ave neighs/atom = 114.78825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.333096931039, Press = 0.886785232652721 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -58281.33 -58281.33 -58625.145 -58625.145 332.52477 332.52477 37434.241 37434.241 -1449.1283 -1449.1283 80000 -58288.418 -58288.418 -58627.304 -58627.304 327.75847 327.75847 37426.226 37426.226 -1135.3417 -1135.3417 Loop time of 243.327 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.591 hours/ns, 4.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.64 | 241.64 | 241.64 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25732 | 0.25732 | 0.25732 | 0.0 | 0.11 Output | 0.00028008 | 0.00028008 | 0.00028008 | 0.0 | 0.00 Modify | 1.2744 | 1.2744 | 1.2744 | 0.0 | 0.52 Other | | 0.1559 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9441.00 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916662.0 ave 916662 max 916662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916662 Ave neighs/atom = 114.58275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.318288890424, Press = -1.37999875659266 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -58288.418 -58288.418 -58627.304 -58627.304 327.75847 327.75847 37426.226 37426.226 -1135.3417 -1135.3417 81000 -58277.964 -58277.964 -58622.79 -58622.79 333.50309 333.50309 37411.65 37411.65 1035.9181 1035.9181 Loop time of 243.366 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.602 hours/ns, 4.109 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.68 | 241.68 | 241.68 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2557 | 0.2557 | 0.2557 | 0.0 | 0.11 Output | 0.0002216 | 0.0002216 | 0.0002216 | 0.0 | 0.00 Modify | 1.2733 | 1.2733 | 1.2733 | 0.0 | 0.52 Other | | 0.1546 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396.00 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916768.0 ave 916768 max 916768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916768 Ave neighs/atom = 114.59600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.322632412909, Press = -1.15663764033419 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.750 | 9.750 | 9.750 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -58277.964 -58277.964 -58622.79 -58622.79 333.50309 333.50309 37411.65 37411.65 1035.9181 1035.9181 82000 -58279.616 -58279.616 -58629.346 -58629.346 338.24625 338.24625 37404.956 37404.956 858.92501 858.92501 Loop time of 243.408 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.613 hours/ns, 4.108 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.72 | 241.72 | 241.72 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25689 | 0.25689 | 0.25689 | 0.0 | 0.11 Output | 0.00021636 | 0.00021636 | 0.00021636 | 0.0 | 0.00 Modify | 1.2742 | 1.2742 | 1.2742 | 0.0 | 0.52 Other | | 0.1562 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370.00 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917260.0 ave 917260 max 917260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917260 Ave neighs/atom = 114.65750 Neighbor list builds = 0 Dangerous builds = 0 37412.852920066 LAMMPS calculation completed