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 = 3.1651976 3.1651976 3.1651976 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.651976 31.651976 31.651976) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.651976 31.651976 31.651976) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 31710.4558090515 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_268730733493_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17719.089 -17719.089 -17800.004 -17800.004 313.15 313.15 31710.456 31710.456 2725.5226 2725.5226 1000 -17635.729 -17635.729 -17712.915 -17712.915 298.71775 298.71775 31811.121 31811.121 1543.9907 1543.9907 Loop time of 11.2678 on 1 procs for 1000 steps with 2000 atoms Performance: 7.668 ns/day, 3.130 hours/ns, 88.749 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.665 | 10.665 | 10.665 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11753 | 0.11753 | 0.11753 | 0.0 | 1.04 Output | 0.00019989 | 0.00019989 | 0.00019989 | 0.0 | 0.00 Modify | 0.41954 | 0.41954 | 0.41954 | 0.0 | 3.72 Other | | 0.06564 | | | 0.58 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17635.729 -17635.729 -17712.915 -17712.915 298.71775 298.71775 31811.121 31811.121 1543.9907 1543.9907 2000 -17635.635 -17635.635 -17711.721 -17711.721 294.46222 294.46222 31854.353 31854.353 -1758.715 -1758.715 Loop time of 10.9283 on 1 procs for 1000 steps with 2000 atoms Performance: 7.906 ns/day, 3.036 hours/ns, 91.505 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1031 | 0.1031 | 0.1031 | 0.0 | 0.94 Output | 0.00020621 | 0.00020621 | 0.00020621 | 0.0 | 0.00 Modify | 0.37959 | 0.37959 | 0.37959 | 0.0 | 3.47 Other | | 0.0645 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4029.00 ave 4029 max 4029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126068.0 ave 126068 max 126068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126068 Ave neighs/atom = 63.034000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17635.635 -17635.635 -17711.721 -17711.721 294.46222 294.46222 31854.353 31854.353 -1758.715 -1758.715 3000 -17637.452 -17637.452 -17721.08 -17721.08 323.64836 323.64836 31799.772 31799.772 1927.6364 1927.6364 Loop time of 10.4693 on 1 procs for 1000 steps with 2000 atoms Performance: 8.253 ns/day, 2.908 hours/ns, 95.517 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9607 | 9.9607 | 9.9607 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095705 | 0.095705 | 0.095705 | 0.0 | 0.91 Output | 0.00026182 | 0.00026182 | 0.00026182 | 0.0 | 0.00 Modify | 0.35261 | 0.35261 | 0.35261 | 0.0 | 3.37 Other | | 0.06008 | | | 0.57 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3996.00 ave 3996 max 3996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125820.0 ave 125820 max 125820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125820 Ave neighs/atom = 62.910000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17637.452 -17637.452 -17721.08 -17721.08 323.64836 323.64836 31799.772 31799.772 1927.6364 1927.6364 4000 -17634.435 -17634.435 -17717.355 -17717.355 320.908 320.908 31811.219 31811.219 1011.2352 1011.2352 Loop time of 10.2312 on 1 procs for 1000 steps with 2000 atoms Performance: 8.445 ns/day, 2.842 hours/ns, 97.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.731 | 9.731 | 9.731 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093142 | 0.093142 | 0.093142 | 0.0 | 0.91 Output | 0.00019375 | 0.00019375 | 0.00019375 | 0.0 | 0.00 Modify | 0.34621 | 0.34621 | 0.34621 | 0.0 | 3.38 Other | | 0.06072 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4007.00 ave 4007 max 4007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126318.0 ave 126318 max 126318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126318 Ave neighs/atom = 63.159000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17634.435 -17634.435 -17717.355 -17717.355 320.908 320.908 31811.219 31811.219 1011.2352 1011.2352 5000 -17636.908 -17636.908 -17719.451 -17719.451 319.44896 319.44896 31847.079 31847.079 -2061.9544 -2061.9544 Loop time of 10.1899 on 1 procs for 1000 steps with 2000 atoms Performance: 8.479 ns/day, 2.831 hours/ns, 98.136 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 | 9.6905 | 9.6905 | 9.6905 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093716 | 0.093716 | 0.093716 | 0.0 | 0.92 Output | 0.00015305 | 0.00015305 | 0.00015305 | 0.0 | 0.00 Modify | 0.34452 | 0.34452 | 0.34452 | 0.0 | 3.38 Other | | 0.06102 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3997.00 ave 3997 max 3997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126042.0 ave 126042 max 126042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126042 Ave neighs/atom = 63.021000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.575821602983, Press = 102.358839139705 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17636.908 -17636.908 -17719.451 -17719.451 319.44896 319.44896 31847.079 31847.079 -2061.9544 -2061.9544 6000 -17635.941 -17635.941 -17715.157 -17715.157 306.5735 306.5735 31848.774 31848.774 -1738.1909 -1738.1909 Loop time of 10.1923 on 1 procs for 1000 steps with 2000 atoms Performance: 8.477 ns/day, 2.831 hours/ns, 98.113 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 | 9.6765 | 9.6765 | 9.6765 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094446 | 0.094446 | 0.094446 | 0.0 | 0.93 Output | 0.00020447 | 0.00020447 | 0.00020447 | 0.0 | 0.00 Modify | 0.36048 | 0.36048 | 0.36048 | 0.0 | 3.54 Other | | 0.06065 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4021.00 ave 4021 max 4021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126046.0 ave 126046 max 126046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126046 Ave neighs/atom = 63.023000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.004214708571, Press = 30.2447945937857 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17635.941 -17635.941 -17715.157 -17715.157 306.5735 306.5735 31848.774 31848.774 -1738.1909 -1738.1909 7000 -17639.966 -17639.966 -17717.551 -17717.551 300.26158 300.26158 31845.936 31845.936 -1721.6597 -1721.6597 Loop time of 10.4389 on 1 procs for 1000 steps with 2000 atoms Performance: 8.277 ns/day, 2.900 hours/ns, 95.795 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 | 9.9113 | 9.9113 | 9.9113 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096406 | 0.096406 | 0.096406 | 0.0 | 0.92 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.37 | 0.37 | 0.37 | 0.0 | 3.54 Other | | 0.06104 | | | 0.58 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3997.00 ave 3997 max 3997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125978.0 ave 125978 max 125978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125978 Ave neighs/atom = 62.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.401705810098, Press = 37.6378099950934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17639.966 -17639.966 -17717.551 -17717.551 300.26158 300.26158 31845.936 31845.936 -1721.6597 -1721.6597 8000 -17635.227 -17635.227 -17716.838 -17716.838 315.84514 315.84514 31818.289 31818.289 951.72514 951.72514 Loop time of 10.2789 on 1 procs for 1000 steps with 2000 atoms Performance: 8.406 ns/day, 2.855 hours/ns, 97.286 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 | 9.7633 | 9.7633 | 9.7633 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095254 | 0.095254 | 0.095254 | 0.0 | 0.93 Output | 0.00019488 | 0.00019488 | 0.00019488 | 0.0 | 0.00 Modify | 0.36005 | 0.36005 | 0.36005 | 0.0 | 3.50 Other | | 0.06013 | | | 0.58 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3997.00 ave 3997 max 3997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126058.0 ave 126058 max 126058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126058 Ave neighs/atom = 63.029000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.237389899838, Press = 26.6864962540294 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17635.227 -17635.227 -17716.838 -17716.838 315.84514 315.84514 31818.289 31818.289 951.72514 951.72514 9000 -17636.666 -17636.666 -17717.602 -17717.602 313.22946 313.22946 31820.459 31820.459 507.77544 507.77544 Loop time of 10.4565 on 1 procs for 1000 steps with 2000 atoms Performance: 8.263 ns/day, 2.905 hours/ns, 95.634 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 | 9.9301 | 9.9301 | 9.9301 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095195 | 0.095195 | 0.095195 | 0.0 | 0.91 Output | 0.00015333 | 0.00015333 | 0.00015333 | 0.0 | 0.00 Modify | 0.37017 | 0.37017 | 0.37017 | 0.0 | 3.54 Other | | 0.06082 | | | 0.58 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3973.00 ave 3973 max 3973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126188.0 ave 126188 max 126188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126188 Ave neighs/atom = 63.094000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.407130118396, Press = 8.20930998814631 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17636.666 -17636.666 -17717.602 -17717.602 313.22946 313.22946 31820.459 31820.459 507.77544 507.77544 10000 -17634.841 -17634.841 -17716.4 -17716.4 315.64322 315.64322 31802.453 31802.453 2080.0668 2080.0668 Loop time of 10.3061 on 1 procs for 1000 steps with 2000 atoms Performance: 8.383 ns/day, 2.863 hours/ns, 97.030 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 | 9.7862 | 9.7862 | 9.7862 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09421 | 0.09421 | 0.09421 | 0.0 | 0.91 Output | 0.00015523 | 0.00015523 | 0.00015523 | 0.0 | 0.00 Modify | 0.36471 | 0.36471 | 0.36471 | 0.0 | 3.54 Other | | 0.06088 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4002.00 ave 4002 max 4002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126104.0 ave 126104 max 126104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126104 Ave neighs/atom = 63.052000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92769061905, Press = -5.2115175141542 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17634.841 -17634.841 -17716.4 -17716.4 315.64322 315.64322 31802.453 31802.453 2080.0668 2080.0668 11000 -17636.659 -17636.659 -17716.006 -17716.006 307.07917 307.07917 31811.779 31811.779 1212.5618 1212.5618 Loop time of 10.7195 on 1 procs for 1000 steps with 2000 atoms Performance: 8.060 ns/day, 2.978 hours/ns, 93.288 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 | 10.178 | 10.178 | 10.178 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097284 | 0.097284 | 0.097284 | 0.0 | 0.91 Output | 0.00018964 | 0.00018964 | 0.00018964 | 0.0 | 0.00 Modify | 0.38238 | 0.38238 | 0.38238 | 0.0 | 3.57 Other | | 0.06124 | | | 0.57 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4031.00 ave 4031 max 4031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126112.0 ave 126112 max 126112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126112 Ave neighs/atom = 63.056000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.805158123656, Press = 11.0867320881249 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17636.659 -17636.659 -17716.006 -17716.006 307.07917 307.07917 31811.779 31811.779 1212.5618 1212.5618 12000 -17633.716 -17633.716 -17717.14 -17717.14 322.85984 322.85984 31825.644 31825.644 467.36389 467.36389 Loop time of 10.0007 on 1 procs for 1000 steps with 2000 atoms Performance: 8.639 ns/day, 2.778 hours/ns, 99.993 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4974 | 9.4974 | 9.4974 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090772 | 0.090772 | 0.090772 | 0.0 | 0.91 Output | 0.00015506 | 0.00015506 | 0.00015506 | 0.0 | 0.00 Modify | 0.35267 | 0.35267 | 0.35267 | 0.0 | 3.53 Other | | 0.05965 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4011.00 ave 4011 max 4011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126090.0 ave 126090 max 126090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126090 Ave neighs/atom = 63.045000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.957256139562, Press = 5.73223698716698 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17633.716 -17633.716 -17717.14 -17717.14 322.85984 322.85984 31825.644 31825.644 467.36389 467.36389 13000 -17637.652 -17637.652 -17718.758 -17718.758 313.8906 313.8906 31820.447 31820.447 250.81023 250.81023 Loop time of 10.1901 on 1 procs for 1000 steps with 2000 atoms Performance: 8.479 ns/day, 2.831 hours/ns, 98.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6768 | 9.6768 | 9.6768 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092175 | 0.092175 | 0.092175 | 0.0 | 0.90 Output | 0.00015577 | 0.00015577 | 0.00015577 | 0.0 | 0.00 Modify | 0.36075 | 0.36075 | 0.36075 | 0.0 | 3.54 Other | | 0.06022 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3983.00 ave 3983 max 3983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126136.0 ave 126136 max 126136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126136 Ave neighs/atom = 63.068000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384850806282, Press = 8.54116850192968 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17637.652 -17637.652 -17718.758 -17718.758 313.8906 313.8906 31820.447 31820.447 250.81023 250.81023 14000 -17635.648 -17635.648 -17716.117 -17716.117 311.42362 311.42362 31819.313 31819.313 594.75188 594.75188 Loop time of 10.2639 on 1 procs for 1000 steps with 2000 atoms Performance: 8.418 ns/day, 2.851 hours/ns, 97.429 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 | 9.7468 | 9.7468 | 9.7468 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094016 | 0.094016 | 0.094016 | 0.0 | 0.92 Output | 0.00015522 | 0.00015522 | 0.00015522 | 0.0 | 0.00 Modify | 0.3624 | 0.3624 | 0.3624 | 0.0 | 3.53 Other | | 0.06052 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4017.00 ave 4017 max 4017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126216.0 ave 126216 max 126216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126216 Ave neighs/atom = 63.108000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.351043890057, Press = 6.87739096720522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17635.648 -17635.648 -17716.117 -17716.117 311.42362 311.42362 31819.313 31819.313 594.75188 594.75188 15000 -17637.716 -17637.716 -17717.866 -17717.866 310.18907 310.18907 31799.411 31799.411 2502.5989 2502.5989 Loop time of 10.2839 on 1 procs for 1000 steps with 2000 atoms Performance: 8.401 ns/day, 2.857 hours/ns, 97.239 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 | 9.764 | 9.764 | 9.764 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093968 | 0.093968 | 0.093968 | 0.0 | 0.91 Output | 0.00015577 | 0.00015577 | 0.00015577 | 0.0 | 0.00 Modify | 0.36499 | 0.36499 | 0.36499 | 0.0 | 3.55 Other | | 0.06081 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3996.00 ave 3996 max 3996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126046.0 ave 126046 max 126046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126046 Ave neighs/atom = 63.023000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.365940041879, Press = 3.63738072570665 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17637.716 -17637.716 -17717.866 -17717.866 310.18907 310.18907 31799.411 31799.411 2502.5989 2502.5989 16000 -17637.514 -17637.514 -17717.556 -17717.556 309.77203 309.77203 31833.165 31833.165 -454.59297 -454.59297 Loop time of 10.1712 on 1 procs for 1000 steps with 2000 atoms Performance: 8.495 ns/day, 2.825 hours/ns, 98.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6565 | 9.6565 | 9.6565 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093445 | 0.093445 | 0.093445 | 0.0 | 0.92 Output | 0.00019924 | 0.00019924 | 0.00019924 | 0.0 | 0.00 Modify | 0.35946 | 0.35946 | 0.35946 | 0.0 | 3.53 Other | | 0.06152 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4021.00 ave 4021 max 4021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126172.0 ave 126172 max 126172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126172 Ave neighs/atom = 63.086000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.279953968574, Press = 5.214639947311 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17637.514 -17637.514 -17717.556 -17717.556 309.77203 309.77203 31833.165 31833.165 -454.59297 -454.59297 17000 -17638.702 -17638.702 -17719.787 -17719.787 313.80942 313.80942 31850.415 31850.415 -2578.0739 -2578.0739 Loop time of 10.7683 on 1 procs for 1000 steps with 2000 atoms Performance: 8.024 ns/day, 2.991 hours/ns, 92.866 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 | 10.224 | 10.224 | 10.224 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097887 | 0.097887 | 0.097887 | 0.0 | 0.91 Output | 0.00015619 | 0.00015619 | 0.00015619 | 0.0 | 0.00 Modify | 0.38415 | 0.38415 | 0.38415 | 0.0 | 3.57 Other | | 0.06239 | | | 0.58 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4020.00 ave 4020 max 4020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126118.0 ave 126118 max 126118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126118 Ave neighs/atom = 63.059000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359956803094, Press = 9.52151489392842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17638.702 -17638.702 -17719.787 -17719.787 313.80942 313.80942 31850.415 31850.415 -2578.0739 -2578.0739 18000 -17634.811 -17634.811 -17715.5 -17715.5 312.27475 312.27475 31818.262 31818.262 522.27623 522.27623 Loop time of 10.0525 on 1 procs for 1000 steps with 2000 atoms Performance: 8.595 ns/day, 2.792 hours/ns, 99.478 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5429 | 9.5429 | 9.5429 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092121 | 0.092121 | 0.092121 | 0.0 | 0.92 Output | 0.00015474 | 0.00015474 | 0.00015474 | 0.0 | 0.00 Modify | 0.35692 | 0.35692 | 0.35692 | 0.0 | 3.55 Other | | 0.06035 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3990.00 ave 3990 max 3990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126124.0 ave 126124 max 126124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126124 Ave neighs/atom = 63.062000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.187350278792, Press = 8.83010395924579 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17634.811 -17634.811 -17715.5 -17715.5 312.27475 312.27475 31818.262 31818.262 522.27623 522.27623 19000 -17637.639 -17637.639 -17718.152 -17718.152 311.59689 311.59689 31819.271 31819.271 624.92674 624.92674 Loop time of 10.0104 on 1 procs for 1000 steps with 2000 atoms Performance: 8.631 ns/day, 2.781 hours/ns, 99.896 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 | 9.5039 | 9.5039 | 9.5039 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091777 | 0.091777 | 0.091777 | 0.0 | 0.92 Output | 0.00014475 | 0.00014475 | 0.00014475 | 0.0 | 0.00 Modify | 0.35444 | 0.35444 | 0.35444 | 0.0 | 3.54 Other | | 0.06014 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3993.00 ave 3993 max 3993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126130.0 ave 126130 max 126130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126130 Ave neighs/atom = 63.065000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.172226972554, Press = 5.13623514087508 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17637.639 -17637.639 -17718.152 -17718.152 311.59689 311.59689 31819.271 31819.271 624.92674 624.92674 20000 -17635.195 -17635.195 -17716.244 -17716.244 313.66719 313.66719 31792.36 31792.36 2689.6559 2689.6559 Loop time of 10.1834 on 1 procs for 1000 steps with 2000 atoms Performance: 8.484 ns/day, 2.829 hours/ns, 98.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6721 | 9.6721 | 9.6721 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093637 | 0.093637 | 0.093637 | 0.0 | 0.92 Output | 0.00015889 | 0.00015889 | 0.00015889 | 0.0 | 0.00 Modify | 0.35737 | 0.35737 | 0.35737 | 0.0 | 3.51 Other | | 0.06013 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4061.00 ave 4061 max 4061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126044.0 ave 126044 max 126044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126044 Ave neighs/atom = 63.022000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.352795985561, Press = 4.32325236295448 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17635.195 -17635.195 -17716.244 -17716.244 313.66719 313.66719 31792.36 31792.36 2689.6559 2689.6559 21000 -17638.119 -17638.119 -17717.09 -17717.09 305.62487 305.62487 31815.739 31815.739 1069.7786 1069.7786 Loop time of 10.5721 on 1 procs for 1000 steps with 2000 atoms Performance: 8.172 ns/day, 2.937 hours/ns, 94.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.05 | 10.05 | 10.05 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096195 | 0.096195 | 0.096195 | 0.0 | 0.91 Output | 0.00020215 | 0.00020215 | 0.00020215 | 0.0 | 0.00 Modify | 0.36648 | 0.36648 | 0.36648 | 0.0 | 3.47 Other | | 0.05949 | | | 0.56 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4002.00 ave 4002 max 4002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126138.0 ave 126138 max 126138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126138 Ave neighs/atom = 63.069000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.271181603889, Press = 5.8036930711518 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17638.119 -17638.119 -17717.09 -17717.09 305.62487 305.62487 31815.739 31815.739 1069.7786 1069.7786 22000 -17638.699 -17638.699 -17716.244 -17716.244 300.10638 300.10638 31843.703 31843.703 -1427.0415 -1427.0415 Loop time of 10.1914 on 1 procs for 1000 steps with 2000 atoms Performance: 8.478 ns/day, 2.831 hours/ns, 98.121 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6807 | 9.6807 | 9.6807 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093627 | 0.093627 | 0.093627 | 0.0 | 0.92 Output | 0.00015836 | 0.00015836 | 0.00015836 | 0.0 | 0.00 Modify | 0.35687 | 0.35687 | 0.35687 | 0.0 | 3.50 Other | | 0.06011 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4034.00 ave 4034 max 4034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126142.0 ave 126142 max 126142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126142 Ave neighs/atom = 63.071000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.22977036706, Press = 4.67318241530899 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17638.699 -17638.699 -17716.244 -17716.244 300.10638 300.10638 31843.703 31843.703 -1427.0415 -1427.0415 23000 -17635.614 -17635.614 -17717.287 -17717.287 316.08287 316.08287 31834.856 31834.856 -751.06046 -751.06046 Loop time of 10.77 on 1 procs for 1000 steps with 2000 atoms Performance: 8.022 ns/day, 2.992 hours/ns, 92.851 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 | 10.228 | 10.228 | 10.228 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097253 | 0.097253 | 0.097253 | 0.0 | 0.90 Output | 0.00020316 | 0.00020316 | 0.00020316 | 0.0 | 0.00 Modify | 0.38325 | 0.38325 | 0.38325 | 0.0 | 3.56 Other | | 0.0609 | | | 0.57 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4014.00 ave 4014 max 4014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126056.0 ave 126056 max 126056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126056 Ave neighs/atom = 63.028000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.247550145978, Press = 3.73839490865638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17635.614 -17635.614 -17717.287 -17717.287 316.08287 316.08287 31834.856 31834.856 -751.06046 -751.06046 24000 -17635.645 -17635.645 -17716.288 -17716.288 312.09665 312.09665 31817.687 31817.687 925.69037 925.69037 Loop time of 10.1806 on 1 procs for 1000 steps with 2000 atoms Performance: 8.487 ns/day, 2.828 hours/ns, 98.226 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6661 | 9.6661 | 9.6661 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093652 | 0.093652 | 0.093652 | 0.0 | 0.92 Output | 0.00015625 | 0.00015625 | 0.00015625 | 0.0 | 0.00 Modify | 0.36045 | 0.36045 | 0.36045 | 0.0 | 3.54 Other | | 0.06031 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4019.00 ave 4019 max 4019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126014.0 ave 126014 max 126014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126014 Ave neighs/atom = 63.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.139639326737, Press = 4.68174591144126 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17635.645 -17635.645 -17716.288 -17716.288 312.09665 312.09665 31817.687 31817.687 925.69037 925.69037 25000 -17636.648 -17636.648 -17717.959 -17717.959 314.68056 314.68056 31800.402 31800.402 2431.9616 2431.9616 Loop time of 10.3476 on 1 procs for 1000 steps with 2000 atoms Performance: 8.350 ns/day, 2.874 hours/ns, 96.641 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8251 | 9.8251 | 9.8251 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094282 | 0.094282 | 0.094282 | 0.0 | 0.91 Output | 0.00015608 | 0.00015608 | 0.00015608 | 0.0 | 0.00 Modify | 0.36771 | 0.36771 | 0.36771 | 0.0 | 3.55 Other | | 0.0603 | | | 0.58 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4027.00 ave 4027 max 4027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126080.0 ave 126080 max 126080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126080 Ave neighs/atom = 63.040000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.093960606365, Press = 3.56295598202849 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17636.648 -17636.648 -17717.959 -17717.959 314.68056 314.68056 31800.402 31800.402 2431.9616 2431.9616 26000 -17637.209 -17637.209 -17717.938 -17717.938 312.42861 312.42861 31816.167 31816.167 827.92944 827.92944 Loop time of 10.799 on 1 procs for 1000 steps with 2000 atoms Performance: 8.001 ns/day, 3.000 hours/ns, 92.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.256 | 10.256 | 10.256 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098555 | 0.098555 | 0.098555 | 0.0 | 0.91 Output | 0.00015352 | 0.00015352 | 0.00015352 | 0.0 | 0.00 Modify | 0.38315 | 0.38315 | 0.38315 | 0.0 | 3.55 Other | | 0.06134 | | | 0.57 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4020.00 ave 4020 max 4020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126238.0 ave 126238 max 126238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126238 Ave neighs/atom = 63.119000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917842770769, Press = 2.88598280828064 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17637.209 -17637.209 -17717.938 -17717.938 312.42861 312.42861 31816.167 31816.167 827.92944 827.92944 27000 -17635.931 -17635.931 -17715.102 -17715.102 306.40057 306.40057 31810.592 31810.592 1676.4521 1676.4521 Loop time of 10.2257 on 1 procs for 1000 steps with 2000 atoms Performance: 8.449 ns/day, 2.840 hours/ns, 97.793 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 | 9.711 | 9.711 | 9.711 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094636 | 0.094636 | 0.094636 | 0.0 | 0.93 Output | 0.00015636 | 0.00015636 | 0.00015636 | 0.0 | 0.00 Modify | 0.35974 | 0.35974 | 0.35974 | 0.0 | 3.52 Other | | 0.06016 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126150.0 ave 126150 max 126150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126150 Ave neighs/atom = 63.075000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943723844915, Press = 1.210814618064 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17635.931 -17635.931 -17715.102 -17715.102 306.40057 306.40057 31810.592 31810.592 1676.4521 1676.4521 28000 -17638.005 -17638.005 -17717.467 -17717.467 307.52565 307.52565 31829.43 31829.43 -263.49908 -263.49908 Loop time of 10.7598 on 1 procs for 1000 steps with 2000 atoms Performance: 8.030 ns/day, 2.989 hours/ns, 92.939 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 | 10.211 | 10.211 | 10.211 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09817 | 0.09817 | 0.09817 | 0.0 | 0.91 Output | 0.00015535 | 0.00015535 | 0.00015535 | 0.0 | 0.00 Modify | 0.38797 | 0.38797 | 0.38797 | 0.0 | 3.61 Other | | 0.06246 | | | 0.58 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3971.00 ave 3971 max 3971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126132.0 ave 126132 max 126132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126132 Ave neighs/atom = 63.066000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837462746617, Press = -0.245416153827072 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17638.005 -17638.005 -17717.467 -17717.467 307.52565 307.52565 31829.43 31829.43 -263.49908 -263.49908 29000 -17636.211 -17636.211 -17717.622 -17717.622 315.07194 315.07194 31843.533 31843.533 -1773.4666 -1773.4666 Loop time of 10.0769 on 1 procs for 1000 steps with 2000 atoms Performance: 8.574 ns/day, 2.799 hours/ns, 99.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5672 | 9.5672 | 9.5672 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092521 | 0.092521 | 0.092521 | 0.0 | 0.92 Output | 0.00015542 | 0.00015542 | 0.00015542 | 0.0 | 0.00 Modify | 0.35649 | 0.35649 | 0.35649 | 0.0 | 3.54 Other | | 0.06062 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3993.00 ave 3993 max 3993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126102.0 ave 126102 max 126102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126102 Ave neighs/atom = 63.051000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905449983471, Press = 0.841681540982662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17636.211 -17636.211 -17717.622 -17717.622 315.07194 315.07194 31843.533 31843.533 -1773.4666 -1773.4666 30000 -17638.973 -17638.973 -17717.834 -17717.834 305.20213 305.20213 31814.516 31814.516 947.39961 947.39961 Loop time of 10.3922 on 1 procs for 1000 steps with 2000 atoms Performance: 8.314 ns/day, 2.887 hours/ns, 96.226 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 | 9.8662 | 9.8662 | 9.8662 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094144 | 0.094144 | 0.094144 | 0.0 | 0.91 Output | 0.00016084 | 0.00016084 | 0.00016084 | 0.0 | 0.00 Modify | 0.36989 | 0.36989 | 0.36989 | 0.0 | 3.56 Other | | 0.0618 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3958.00 ave 3958 max 3958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125994.0 ave 125994 max 125994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125994 Ave neighs/atom = 62.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904190081794, Press = 1.94238933406379 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17638.973 -17638.973 -17717.834 -17717.834 305.20213 305.20213 31814.516 31814.516 947.39961 947.39961 31000 -17635.502 -17635.502 -17716.129 -17716.129 312.03637 312.03637 31828.475 31828.475 116.87902 116.87902 Loop time of 10.0755 on 1 procs for 1000 steps with 2000 atoms Performance: 8.575 ns/day, 2.799 hours/ns, 99.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.568 | 9.568 | 9.568 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091729 | 0.091729 | 0.091729 | 0.0 | 0.91 Output | 0.0001543 | 0.0001543 | 0.0001543 | 0.0 | 0.00 Modify | 0.35543 | 0.35543 | 0.35543 | 0.0 | 3.53 Other | | 0.06025 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3990.00 ave 3990 max 3990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126128.0 ave 126128 max 126128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126128 Ave neighs/atom = 63.064000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853643514308, Press = 2.50131065256 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17635.502 -17635.502 -17716.129 -17716.129 312.03637 312.03637 31828.475 31828.475 116.87902 116.87902 32000 -17638.617 -17638.617 -17718.037 -17718.037 307.36291 307.36291 31814.092 31814.092 537.45367 537.45367 Loop time of 10.9773 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.097 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 | 10.417 | 10.417 | 10.417 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099754 | 0.099754 | 0.099754 | 0.0 | 0.91 Output | 0.00015302 | 0.00015302 | 0.00015302 | 0.0 | 0.00 Modify | 0.39659 | 0.39659 | 0.39659 | 0.0 | 3.61 Other | | 0.06391 | | | 0.58 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3994.00 ave 3994 max 3994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126050.0 ave 126050 max 126050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126050 Ave neighs/atom = 63.025000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826095069856, Press = 3.78536545445884 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17638.617 -17638.617 -17718.037 -17718.037 307.36291 307.36291 31814.092 31814.092 537.45367 537.45367 33000 -17635.22 -17635.22 -17716.569 -17716.569 314.82672 314.82672 31800.007 31800.007 2048.8735 2048.8735 Loop time of 10.1231 on 1 procs for 1000 steps with 2000 atoms Performance: 8.535 ns/day, 2.812 hours/ns, 98.784 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 | 9.6111 | 9.6111 | 9.6111 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094298 | 0.094298 | 0.094298 | 0.0 | 0.93 Output | 0.00019554 | 0.00019554 | 0.00019554 | 0.0 | 0.00 Modify | 0.35663 | 0.35663 | 0.35663 | 0.0 | 3.52 Other | | 0.06092 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4011.00 ave 4011 max 4011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126032.0 ave 126032 max 126032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126032 Ave neighs/atom = 63.016000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839612616585, Press = 3.08610889117996 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17635.22 -17635.22 -17716.569 -17716.569 314.82672 314.82672 31800.007 31800.007 2048.8735 2048.8735 34000 -17638.545 -17638.545 -17718.006 -17718.006 307.52116 307.52116 31813.179 31813.179 1436.2796 1436.2796 Loop time of 10.4847 on 1 procs for 1000 steps with 2000 atoms Performance: 8.241 ns/day, 2.912 hours/ns, 95.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9506 | 9.9506 | 9.9506 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096361 | 0.096361 | 0.096361 | 0.0 | 0.92 Output | 0.00015505 | 0.00015505 | 0.00015505 | 0.0 | 0.00 Modify | 0.37548 | 0.37548 | 0.37548 | 0.0 | 3.58 Other | | 0.06212 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4043.00 ave 4043 max 4043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126210.0 ave 126210 max 126210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126210 Ave neighs/atom = 63.105000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839738004019, Press = 2.71245947613486 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17638.545 -17638.545 -17718.006 -17718.006 307.52116 307.52116 31813.179 31813.179 1436.2796 1436.2796 35000 -17635.504 -17635.504 -17717.836 -17717.836 318.63638 318.63638 31826.974 31826.974 -155.08893 -155.08893 Loop time of 11.5136 on 1 procs for 1000 steps with 2000 atoms Performance: 7.504 ns/day, 3.198 hours/ns, 86.854 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.926 | 10.926 | 10.926 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10634 | 0.10634 | 0.10634 | 0.0 | 0.92 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.41604 | 0.41604 | 0.41604 | 0.0 | 3.61 Other | | 0.06456 | | | 0.56 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4038.00 ave 4038 max 4038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126160.0 ave 126160 max 126160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126160 Ave neighs/atom = 63.080000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.776887088937, Press = 2.05972660964419 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17635.504 -17635.504 -17717.836 -17717.836 318.63638 318.63638 31826.974 31826.974 -155.08893 -155.08893 36000 -17637.899 -17637.899 -17719.034 -17719.034 314.00065 314.00065 31806.45 31806.45 1692.2263 1692.2263 Loop time of 10.4555 on 1 procs for 1000 steps with 2000 atoms Performance: 8.264 ns/day, 2.904 hours/ns, 95.644 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9164 | 9.9164 | 9.9164 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09786 | 0.09786 | 0.09786 | 0.0 | 0.94 Output | 0.00015349 | 0.00015349 | 0.00015349 | 0.0 | 0.00 Modify | 0.37918 | 0.37918 | 0.37918 | 0.0 | 3.63 Other | | 0.06192 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4020.00 ave 4020 max 4020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126112.0 ave 126112 max 126112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126112 Ave neighs/atom = 63.056000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.788351768015, Press = 4.09747921099519 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17637.899 -17637.899 -17719.034 -17719.034 314.00065 314.00065 31806.45 31806.45 1692.2263 1692.2263 37000 -17635.581 -17635.581 -17716.648 -17716.648 313.73501 313.73501 31802.107 31802.107 2217.2252 2217.2252 Loop time of 10.9794 on 1 procs for 1000 steps with 2000 atoms Performance: 7.869 ns/day, 3.050 hours/ns, 91.079 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 | 10.42 | 10.42 | 10.42 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10195 | 0.10195 | 0.10195 | 0.0 | 0.93 Output | 0.00019933 | 0.00019933 | 0.00019933 | 0.0 | 0.00 Modify | 0.39439 | 0.39439 | 0.39439 | 0.0 | 3.59 Other | | 0.06292 | | | 0.57 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4027.00 ave 4027 max 4027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126182.0 ave 126182 max 126182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126182 Ave neighs/atom = 63.091000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870793272912, Press = 2.53059076217394 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17635.581 -17635.581 -17716.648 -17716.648 313.73501 313.73501 31802.107 31802.107 2217.2252 2217.2252 38000 -17633.148 -17633.148 -17715.788 -17715.788 319.82249 319.82249 31831.483 31831.483 -349.45706 -349.45706 Loop time of 10.3184 on 1 procs for 1000 steps with 2000 atoms Performance: 8.373 ns/day, 2.866 hours/ns, 96.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8035 | 9.8035 | 9.8035 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094907 | 0.094907 | 0.094907 | 0.0 | 0.92 Output | 0.00020016 | 0.00020016 | 0.00020016 | 0.0 | 0.00 Modify | 0.36003 | 0.36003 | 0.36003 | 0.0 | 3.49 Other | | 0.05977 | | | 0.58 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4001.00 ave 4001 max 4001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126130.0 ave 126130 max 126130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126130 Ave neighs/atom = 63.065000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922351387951, Press = 2.19491563357762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17633.148 -17633.148 -17715.788 -17715.788 319.82249 319.82249 31831.483 31831.483 -349.45706 -349.45706 39000 -17636.15 -17636.15 -17717.617 -17717.617 315.2867 315.2867 31798.685 31798.685 2446.331 2446.331 Loop time of 10.1609 on 1 procs for 1000 steps with 2000 atoms Performance: 8.503 ns/day, 2.822 hours/ns, 98.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.647 | 9.647 | 9.647 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093029 | 0.093029 | 0.093029 | 0.0 | 0.92 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.35976 | 0.35976 | 0.35976 | 0.0 | 3.54 Other | | 0.06093 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4009.00 ave 4009 max 4009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126014.0 ave 126014 max 126014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126014 Ave neighs/atom = 63.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921770442506, Press = 1.60712989388577 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17636.15 -17636.15 -17717.617 -17717.617 315.2867 315.2867 31798.685 31798.685 2446.331 2446.331 40000 -17629.428 -17629.428 -17713.412 -17713.412 325.03028 325.03028 31813.998 31813.998 1424.2375 1424.2375 Loop time of 10.0236 on 1 procs for 1000 steps with 2000 atoms Performance: 8.620 ns/day, 2.784 hours/ns, 99.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5159 | 9.5159 | 9.5159 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09143 | 0.09143 | 0.09143 | 0.0 | 0.91 Output | 0.00015335 | 0.00015335 | 0.00015335 | 0.0 | 0.00 Modify | 0.35618 | 0.35618 | 0.35618 | 0.0 | 3.55 Other | | 0.05995 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4004.00 ave 4004 max 4004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126144.0 ave 126144 max 126144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126144 Ave neighs/atom = 63.072000 Neighbor list builds = 0 Dangerous builds = 0 31826.2181587911 LAMMPS calculation completed Press = 0.599181643204594 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17626.827 -17626.827 -17712.049 -17712.049 329.8164 329.8164 31804.638 31804.638 2513.1595 2513.1595 41000 -17624.786 -17624.786 -17712.686 -17712.686 340.18362 340.18362 31813.12 31813.12 1960.3162 1960.3162 Loop time of 10.0647 on 1 procs for 1000 steps with 2000 atoms Performance: 8.584 ns/day, 2.796 hours/ns, 99.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5575 | 9.5575 | 9.5575 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093158 | 0.093158 | 0.093158 | 0.0 | 0.93 Output | 0.00015608 | 0.00015608 | 0.00015608 | 0.0 | 0.00 Modify | 0.3535 | 0.3535 | 0.3535 | 0.0 | 3.51 Other | | 0.06039 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4010.00 ave 4010 max 4010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126084.0 ave 126084 max 126084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126084 Ave neighs/atom = 63.042000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.019015098611, Press = -0.82551421556698 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17624.786 -17624.786 -17712.686 -17712.686 340.18362 340.18362 31813.12 31813.12 1960.3162 1960.3162 42000 -17622.574 -17622.574 -17710.344 -17710.344 339.68132 339.68132 31842.748 31842.748 64.81754 64.81754 Loop time of 10.4729 on 1 procs for 1000 steps with 2000 atoms Performance: 8.250 ns/day, 2.909 hours/ns, 95.484 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 | 9.9414 | 9.9414 | 9.9414 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097201 | 0.097201 | 0.097201 | 0.0 | 0.93 Output | 0.00016479 | 0.00016479 | 0.00016479 | 0.0 | 0.00 Modify | 0.37326 | 0.37326 | 0.37326 | 0.0 | 3.56 Other | | 0.06092 | | | 0.58 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4013.00 ave 4013 max 4013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126072.0 ave 126072 max 126072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126072 Ave neighs/atom = 63.036000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.008010054105, Press = 0.427679646834044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17622.574 -17622.574 -17710.344 -17710.344 339.68132 339.68132 31842.748 31842.748 64.81754 64.81754 43000 -17622.593 -17622.593 -17710.114 -17710.114 338.7136 338.7136 31847.776 31847.776 -786.36299 -786.36299 Loop time of 10.2499 on 1 procs for 1000 steps with 2000 atoms Performance: 8.429 ns/day, 2.847 hours/ns, 97.562 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 | 9.73 | 9.73 | 9.73 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095209 | 0.095209 | 0.095209 | 0.0 | 0.93 Output | 0.0001906 | 0.0001906 | 0.0001906 | 0.0 | 0.00 Modify | 0.36294 | 0.36294 | 0.36294 | 0.0 | 3.54 Other | | 0.06162 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4029.00 ave 4029 max 4029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125980.0 ave 125980 max 125980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125980 Ave neighs/atom = 62.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.969498160255, Press = -0.148755810750088 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17622.593 -17622.593 -17710.114 -17710.114 338.7136 338.7136 31847.776 31847.776 -786.36299 -786.36299 44000 -17628.269 -17628.269 -17712.198 -17712.198 324.8137 324.8137 31831.786 31831.786 283.50754 283.50754 Loop time of 10.9663 on 1 procs for 1000 steps with 2000 atoms Performance: 7.879 ns/day, 3.046 hours/ns, 91.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.404 | 10.404 | 10.404 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10074 | 0.10074 | 0.10074 | 0.0 | 0.92 Output | 0.00028555 | 0.00028555 | 0.00028555 | 0.0 | 0.00 Modify | 0.39801 | 0.39801 | 0.39801 | 0.0 | 3.63 Other | | 0.06324 | | | 0.58 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3959.00 ave 3959 max 3959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125960.0 ave 125960 max 125960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125960 Ave neighs/atom = 62.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.915402162049, Press = 0.630994749992577 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17628.269 -17628.269 -17712.198 -17712.198 324.8137 324.8137 31831.786 31831.786 283.50754 283.50754 45000 -17623.834 -17623.834 -17711.278 -17711.278 338.41753 338.41753 31842.486 31842.486 -519.47131 -519.47131 Loop time of 10.8487 on 1 procs for 1000 steps with 2000 atoms Performance: 7.964 ns/day, 3.014 hours/ns, 92.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.298 | 10.298 | 10.298 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099878 | 0.099878 | 0.099878 | 0.0 | 0.92 Output | 0.0001556 | 0.0001556 | 0.0001556 | 0.0 | 0.00 Modify | 0.38885 | 0.38885 | 0.38885 | 0.0 | 3.58 Other | | 0.062 | | | 0.57 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4034.00 ave 4034 max 4034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125934.0 ave 125934 max 125934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125934 Ave neighs/atom = 62.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.883072488954, Press = -0.71233088732886 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17623.834 -17623.834 -17711.278 -17711.278 338.41753 338.41753 31842.486 31842.486 -519.47131 -519.47131 46000 -17622.514 -17622.514 -17709.538 -17709.538 336.79044 336.79044 31816.853 31816.853 2146.0163 2146.0163 Loop time of 10.0535 on 1 procs for 1000 steps with 2000 atoms Performance: 8.594 ns/day, 2.793 hours/ns, 99.468 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5472 | 9.5472 | 9.5472 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093495 | 0.093495 | 0.093495 | 0.0 | 0.93 Output | 0.00015135 | 0.00015135 | 0.00015135 | 0.0 | 0.00 Modify | 0.35203 | 0.35203 | 0.35203 | 0.0 | 3.50 Other | | 0.06061 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3966.00 ave 3966 max 3966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125894.0 ave 125894 max 125894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125894 Ave neighs/atom = 62.947000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.860492541587, Press = 2.01080870373366 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17622.514 -17622.514 -17709.538 -17709.538 336.79044 336.79044 31816.853 31816.853 2146.0163 2146.0163 47000 -17624.084 -17624.084 -17712.129 -17712.129 340.74286 340.74286 31820.193 31820.193 1586.0959 1586.0959 Loop time of 10.1945 on 1 procs for 1000 steps with 2000 atoms Performance: 8.475 ns/day, 2.832 hours/ns, 98.092 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6803 | 9.6803 | 9.6803 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095209 | 0.095209 | 0.095209 | 0.0 | 0.93 Output | 0.00015173 | 0.00015173 | 0.00015173 | 0.0 | 0.00 Modify | 0.35768 | 0.35768 | 0.35768 | 0.0 | 3.51 Other | | 0.06119 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4024.00 ave 4024 max 4024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126056.0 ave 126056 max 126056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126056 Ave neighs/atom = 63.028000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.86699890933, Press = -0.557255435190181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17624.084 -17624.084 -17712.129 -17712.129 340.74286 340.74286 31820.193 31820.193 1586.0959 1586.0959 48000 -17629.497 -17629.497 -17710.954 -17710.954 315.24677 315.24677 31868.525 31868.525 -3291.2002 -3291.2002 Loop time of 10.1933 on 1 procs for 1000 steps with 2000 atoms Performance: 8.476 ns/day, 2.831 hours/ns, 98.104 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 | 9.6793 | 9.6793 | 9.6793 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094242 | 0.094242 | 0.094242 | 0.0 | 0.92 Output | 0.00015757 | 0.00015757 | 0.00015757 | 0.0 | 0.00 Modify | 0.35912 | 0.35912 | 0.35912 | 0.0 | 3.52 Other | | 0.06052 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4005.00 ave 4005 max 4005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126040.0 ave 126040 max 126040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126040 Ave neighs/atom = 63.020000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.800071914109, Press = 0.264183217816121 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17629.497 -17629.497 -17710.954 -17710.954 315.24677 315.24677 31868.525 31868.525 -3291.2002 -3291.2002 49000 -17623.885 -17623.885 -17710.737 -17710.737 336.12397 336.12397 31825.188 31825.188 437.62398 437.62398 Loop time of 10.1961 on 1 procs for 1000 steps with 2000 atoms Performance: 8.474 ns/day, 2.832 hours/ns, 98.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6798 | 9.6798 | 9.6798 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093845 | 0.093845 | 0.093845 | 0.0 | 0.92 Output | 0.00015595 | 0.00015595 | 0.00015595 | 0.0 | 0.00 Modify | 0.36104 | 0.36104 | 0.36104 | 0.0 | 3.54 Other | | 0.06131 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4002.00 ave 4002 max 4002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125864.0 ave 125864 max 125864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125864 Ave neighs/atom = 62.932000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.7415388247, Press = 0.714410809140656 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17623.885 -17623.885 -17710.737 -17710.737 336.12397 336.12397 31825.188 31825.188 437.62398 437.62398 50000 -17621.991 -17621.991 -17709.753 -17709.753 339.64787 339.64787 31819.449 31819.449 1266.6699 1266.6699 Loop time of 10.5883 on 1 procs for 1000 steps with 2000 atoms Performance: 8.160 ns/day, 2.941 hours/ns, 94.444 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 | 10.049 | 10.049 | 10.049 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097388 | 0.097388 | 0.097388 | 0.0 | 0.92 Output | 0.00015512 | 0.00015512 | 0.00015512 | 0.0 | 0.00 Modify | 0.37922 | 0.37922 | 0.37922 | 0.0 | 3.58 Other | | 0.0624 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3999.00 ave 3999 max 3999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125952.0 ave 125952 max 125952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125952 Ave neighs/atom = 62.976000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.712222231725, Press = -0.665333785862108 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17621.991 -17621.991 -17709.753 -17709.753 339.64787 339.64787 31819.449 31819.449 1266.6699 1266.6699 51000 -17625.962 -17625.962 -17712.332 -17712.332 334.26086 334.26086 31816.419 31816.419 1682.8071 1682.8071 Loop time of 10.4784 on 1 procs for 1000 steps with 2000 atoms Performance: 8.246 ns/day, 2.911 hours/ns, 95.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9466 | 9.9466 | 9.9466 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097088 | 0.097088 | 0.097088 | 0.0 | 0.93 Output | 0.00015548 | 0.00015548 | 0.00015548 | 0.0 | 0.00 Modify | 0.37321 | 0.37321 | 0.37321 | 0.0 | 3.56 Other | | 0.06141 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4010.00 ave 4010 max 4010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125914.0 ave 125914 max 125914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125914 Ave neighs/atom = 62.957000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.765465896065, Press = 0.968212727111935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17625.962 -17625.962 -17712.332 -17712.332 334.26086 334.26086 31816.419 31816.419 1682.8071 1682.8071 52000 -17623.102 -17623.102 -17709.606 -17709.606 334.7775 334.7775 31793.092 31793.092 3523.3745 3523.3745 Loop time of 10.2268 on 1 procs for 1000 steps with 2000 atoms Performance: 8.448 ns/day, 2.841 hours/ns, 97.782 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 | 9.7107 | 9.7107 | 9.7107 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093748 | 0.093748 | 0.093748 | 0.0 | 0.92 Output | 0.00015327 | 0.00015327 | 0.00015327 | 0.0 | 0.00 Modify | 0.36125 | 0.36125 | 0.36125 | 0.0 | 3.53 Other | | 0.06096 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3994.00 ave 3994 max 3994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126022.0 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 63.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.769805056919, Press = -0.25783646007745 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17623.102 -17623.102 -17709.606 -17709.606 334.7775 334.7775 31793.092 31793.092 3523.3745 3523.3745 53000 -17626.02 -17626.02 -17712.039 -17712.039 332.90309 332.90309 31834.088 31834.088 -290.99427 -290.99427 Loop time of 10.084 on 1 procs for 1000 steps with 2000 atoms Performance: 8.568 ns/day, 2.801 hours/ns, 99.167 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 | 9.5755 | 9.5755 | 9.5755 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093539 | 0.093539 | 0.093539 | 0.0 | 0.93 Output | 0.00019575 | 0.00019575 | 0.00019575 | 0.0 | 0.00 Modify | 0.35445 | 0.35445 | 0.35445 | 0.0 | 3.52 Other | | 0.06025 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3974.00 ave 3974 max 3974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125980.0 ave 125980 max 125980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125980 Ave neighs/atom = 62.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.707599931974, Press = -0.185089412263011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17626.02 -17626.02 -17712.039 -17712.039 332.90309 332.90309 31834.088 31834.088 -290.99427 -290.99427 54000 -17625.546 -17625.546 -17712.283 -17712.283 335.68357 335.68357 31841.263 31841.263 -1070.9726 -1070.9726 Loop time of 10.5537 on 1 procs for 1000 steps with 2000 atoms Performance: 8.187 ns/day, 2.932 hours/ns, 94.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.023 | 10.023 | 10.023 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096243 | 0.096243 | 0.096243 | 0.0 | 0.91 Output | 0.00015399 | 0.00015399 | 0.00015399 | 0.0 | 0.00 Modify | 0.37235 | 0.37235 | 0.37235 | 0.0 | 3.53 Other | | 0.06206 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4003.00 ave 4003 max 4003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125990.0 ave 125990 max 125990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125990 Ave neighs/atom = 62.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.667770975484, Press = -0.371792976339985 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17625.546 -17625.546 -17712.283 -17712.283 335.68357 335.68357 31841.263 31841.263 -1070.9726 -1070.9726 55000 -17625.083 -17625.083 -17709.97 -17709.97 328.52205 328.52205 31823.775 31823.775 1065.4771 1065.4771 Loop time of 10.0546 on 1 procs for 1000 steps with 2000 atoms Performance: 8.593 ns/day, 2.793 hours/ns, 99.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5475 | 9.5475 | 9.5475 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092216 | 0.092216 | 0.092216 | 0.0 | 0.92 Output | 0.00015563 | 0.00015563 | 0.00015563 | 0.0 | 0.00 Modify | 0.35412 | 0.35412 | 0.35412 | 0.0 | 3.52 Other | | 0.06061 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3989.00 ave 3989 max 3989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125924.0 ave 125924 max 125924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125924 Ave neighs/atom = 62.962000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.648337025727, Press = -0.811945318341495 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17625.083 -17625.083 -17709.97 -17709.97 328.52205 328.52205 31823.775 31823.775 1065.4771 1065.4771 56000 -17627.532 -17627.532 -17711.366 -17711.366 324.44663 324.44663 31860.9 31860.9 -2656.2558 -2656.2558 Loop time of 10.3477 on 1 procs for 1000 steps with 2000 atoms Performance: 8.350 ns/day, 2.874 hours/ns, 96.640 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8257 | 9.8257 | 9.8257 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094922 | 0.094922 | 0.094922 | 0.0 | 0.92 Output | 0.00019516 | 0.00019516 | 0.00019516 | 0.0 | 0.00 Modify | 0.36618 | 0.36618 | 0.36618 | 0.0 | 3.54 Other | | 0.06067 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3991.00 ave 3991 max 3991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125970.0 ave 125970 max 125970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125970 Ave neighs/atom = 62.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.645186882627, Press = 0.397955847853139 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17627.532 -17627.532 -17711.366 -17711.366 324.44663 324.44663 31860.9 31860.9 -2656.2558 -2656.2558 57000 -17626.75 -17626.75 -17712.047 -17712.047 330.10871 330.10871 31803.415 31803.415 2763.2488 2763.2488 Loop time of 10.4851 on 1 procs for 1000 steps with 2000 atoms Performance: 8.240 ns/day, 2.913 hours/ns, 95.373 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9517 | 9.9517 | 9.9517 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095281 | 0.095281 | 0.095281 | 0.0 | 0.91 Output | 0.00015628 | 0.00015628 | 0.00015628 | 0.0 | 0.00 Modify | 0.37619 | 0.37619 | 0.37619 | 0.0 | 3.59 Other | | 0.06173 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3980.00 ave 3980 max 3980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125890.0 ave 125890 max 125890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125890 Ave neighs/atom = 62.945000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.559495217375, Press = 0.615033192403478 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17626.75 -17626.75 -17712.047 -17712.047 330.10871 330.10871 31803.415 31803.415 2763.2488 2763.2488 58000 -17628.023 -17628.023 -17712.623 -17712.623 327.41165 327.41165 31837.341 31837.341 -380.34904 -380.34904 Loop time of 10.5263 on 1 procs for 1000 steps with 2000 atoms Performance: 8.208 ns/day, 2.924 hours/ns, 95.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9883 | 9.9883 | 9.9883 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097127 | 0.097127 | 0.097127 | 0.0 | 0.92 Output | 0.00015471 | 0.00015471 | 0.00015471 | 0.0 | 0.00 Modify | 0.37888 | 0.37888 | 0.37888 | 0.0 | 3.60 Other | | 0.06186 | | | 0.59 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4002.00 ave 4002 max 4002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126040.0 ave 126040 max 126040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126040 Ave neighs/atom = 63.020000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.543481614595, Press = -0.453522361558908 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17628.023 -17628.023 -17712.623 -17712.623 327.41165 327.41165 31837.341 31837.341 -380.34904 -380.34904 59000 -17625.107 -17625.107 -17709.881 -17709.881 328.08429 328.08429 31879.016 31879.016 -3751.06 -3751.06 Loop time of 10.0703 on 1 procs for 1000 steps with 2000 atoms Performance: 8.580 ns/day, 2.797 hours/ns, 99.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5616 | 9.5616 | 9.5616 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093823 | 0.093823 | 0.093823 | 0.0 | 0.93 Output | 0.00015468 | 0.00015468 | 0.00015468 | 0.0 | 0.00 Modify | 0.35402 | 0.35402 | 0.35402 | 0.0 | 3.52 Other | | 0.06071 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4010.00 ave 4010 max 4010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126036.0 ave 126036 max 126036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126036 Ave neighs/atom = 63.018000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.538099014818, Press = -0.439002769151268 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17625.107 -17625.107 -17709.881 -17709.881 328.08429 328.08429 31879.016 31879.016 -3751.06 -3751.06 60000 -17626.656 -17626.656 -17711.485 -17711.485 328.29764 328.29764 31844.178 31844.178 -507.07548 -507.07548 Loop time of 10.1399 on 1 procs for 1000 steps with 2000 atoms Performance: 8.521 ns/day, 2.817 hours/ns, 98.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6241 | 9.6241 | 9.6241 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094221 | 0.094221 | 0.094221 | 0.0 | 0.93 Output | 0.00015413 | 0.00015413 | 0.00015413 | 0.0 | 0.00 Modify | 0.35996 | 0.35996 | 0.35996 | 0.0 | 3.55 Other | | 0.06144 | | | 0.61 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3978.00 ave 3978 max 3978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125782.0 ave 125782 max 125782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125782 Ave neighs/atom = 62.891000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.535465612616, Press = 0.512880969542038 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17626.656 -17626.656 -17711.485 -17711.485 328.29764 328.29764 31844.178 31844.178 -507.07548 -507.07548 61000 -17623.725 -17623.725 -17710.957 -17710.957 337.59713 337.59713 31842.82 31842.82 -631.66721 -631.66721 Loop time of 10.0729 on 1 procs for 1000 steps with 2000 atoms Performance: 8.577 ns/day, 2.798 hours/ns, 99.276 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5634 | 9.5634 | 9.5634 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093106 | 0.093106 | 0.093106 | 0.0 | 0.92 Output | 0.0001555 | 0.0001555 | 0.0001555 | 0.0 | 0.00 Modify | 0.35496 | 0.35496 | 0.35496 | 0.0 | 3.52 Other | | 0.06128 | | | 0.61 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3975.00 ave 3975 max 3975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125940.0 ave 125940 max 125940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125940 Ave neighs/atom = 62.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.549459712845, Press = -0.111182224118113 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17623.725 -17623.725 -17710.957 -17710.957 337.59713 337.59713 31842.82 31842.82 -631.66721 -631.66721 62000 -17624.405 -17624.405 -17709.893 -17709.893 330.85108 330.85108 31848.484 31848.484 -1457.0503 -1457.0503 Loop time of 10.1591 on 1 procs for 1000 steps with 2000 atoms Performance: 8.505 ns/day, 2.822 hours/ns, 98.434 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 | 9.6452 | 9.6452 | 9.6452 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094469 | 0.094469 | 0.094469 | 0.0 | 0.93 Output | 0.00015312 | 0.00015312 | 0.00015312 | 0.0 | 0.00 Modify | 0.35775 | 0.35775 | 0.35775 | 0.0 | 3.52 Other | | 0.06146 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4019.00 ave 4019 max 4019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125918.0 ave 125918 max 125918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125918 Ave neighs/atom = 62.959000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.500656395191, Press = 0.0377820428483776 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17624.405 -17624.405 -17709.893 -17709.893 330.85108 330.85108 31848.484 31848.484 -1457.0503 -1457.0503 63000 -17626.137 -17626.137 -17712.993 -17712.993 336.13858 336.13858 31841.934 31841.934 -841.48207 -841.48207 Loop time of 10.0324 on 1 procs for 1000 steps with 2000 atoms Performance: 8.612 ns/day, 2.787 hours/ns, 99.677 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 | 9.5263 | 9.5263 | 9.5263 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091877 | 0.091877 | 0.091877 | 0.0 | 0.92 Output | 0.00015623 | 0.00015623 | 0.00015623 | 0.0 | 0.00 Modify | 0.35321 | 0.35321 | 0.35321 | 0.0 | 3.52 Other | | 0.06083 | | | 0.61 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3959.00 ave 3959 max 3959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125862.0 ave 125862 max 125862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125862 Ave neighs/atom = 62.931000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.477250260219, Press = 1.11186808444525 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17626.137 -17626.137 -17712.993 -17712.993 336.13858 336.13858 31841.934 31841.934 -841.48207 -841.48207 64000 -17623.057 -17623.057 -17709.528 -17709.528 334.65153 334.65153 31799.61 31799.61 3309.3381 3309.3381 Loop time of 10.0818 on 1 procs for 1000 steps with 2000 atoms Performance: 8.570 ns/day, 2.800 hours/ns, 99.189 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5721 | 9.5721 | 9.5721 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092663 | 0.092663 | 0.092663 | 0.0 | 0.92 Output | 0.00015417 | 0.00015417 | 0.00015417 | 0.0 | 0.00 Modify | 0.35585 | 0.35585 | 0.35585 | 0.0 | 3.53 Other | | 0.06096 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3978.00 ave 3978 max 3978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125952.0 ave 125952 max 125952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125952 Ave neighs/atom = 62.976000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.471027219025, Press = 0.421012988002344 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17623.057 -17623.057 -17709.528 -17709.528 334.65153 334.65153 31799.61 31799.61 3309.3381 3309.3381 65000 -17627.037 -17627.037 -17712.113 -17712.113 329.2555 329.2555 31854.532 31854.532 -1789.3948 -1789.3948 Loop time of 10.0908 on 1 procs for 1000 steps with 2000 atoms Performance: 8.562 ns/day, 2.803 hours/ns, 99.100 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5818 | 9.5818 | 9.5818 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093748 | 0.093748 | 0.093748 | 0.0 | 0.93 Output | 0.00015574 | 0.00015574 | 0.00015574 | 0.0 | 0.00 Modify | 0.35385 | 0.35385 | 0.35385 | 0.0 | 3.51 Other | | 0.06119 | | | 0.61 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4022.00 ave 4022 max 4022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126020.0 ave 126020 max 126020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126020 Ave neighs/atom = 63.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.47122069848, Press = -0.505708827991227 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17627.037 -17627.037 -17712.113 -17712.113 329.2555 329.2555 31854.532 31854.532 -1789.3948 -1789.3948 66000 -17624.07 -17624.07 -17709.752 -17709.752 331.5978 331.5978 31859.114 31859.114 -1927.8997 -1927.8997 Loop time of 10.0613 on 1 procs for 1000 steps with 2000 atoms Performance: 8.587 ns/day, 2.795 hours/ns, 99.391 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.554 | 9.554 | 9.554 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093378 | 0.093378 | 0.093378 | 0.0 | 0.93 Output | 0.00015504 | 0.00015504 | 0.00015504 | 0.0 | 0.00 Modify | 0.35277 | 0.35277 | 0.35277 | 0.0 | 3.51 Other | | 0.06101 | | | 0.61 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3995.00 ave 3995 max 3995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125910.0 ave 125910 max 125910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125910 Ave neighs/atom = 62.955000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.443695346154, Press = 0.18015921197749 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17624.07 -17624.07 -17709.752 -17709.752 331.5978 331.5978 31859.114 31859.114 -1927.8997 -1927.8997 67000 -17626.35 -17626.35 -17711.816 -17711.816 330.76243 330.76243 31846.698 31846.698 -936.30102 -936.30102 Loop time of 10.5584 on 1 procs for 1000 steps with 2000 atoms Performance: 8.183 ns/day, 2.933 hours/ns, 94.712 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 | 10.021 | 10.021 | 10.021 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096419 | 0.096419 | 0.096419 | 0.0 | 0.91 Output | 0.00015533 | 0.00015533 | 0.00015533 | 0.0 | 0.00 Modify | 0.37922 | 0.37922 | 0.37922 | 0.0 | 3.59 Other | | 0.06146 | | | 0.58 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3946.00 ave 3946 max 3946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125888.0 ave 125888 max 125888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125888 Ave neighs/atom = 62.944000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.389478948952, Press = 0.959079327964824 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17626.35 -17626.35 -17711.816 -17711.816 330.76243 330.76243 31846.698 31846.698 -936.30102 -936.30102 68000 -17627.51 -17627.51 -17712.544 -17712.544 329.08781 329.08781 31824.453 31824.453 766.42378 766.42378 Loop time of 10.0947 on 1 procs for 1000 steps with 2000 atoms Performance: 8.559 ns/day, 2.804 hours/ns, 99.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5872 | 9.5872 | 9.5872 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09252 | 0.09252 | 0.09252 | 0.0 | 0.92 Output | 0.00015485 | 0.00015485 | 0.00015485 | 0.0 | 0.00 Modify | 0.35357 | 0.35357 | 0.35357 | 0.0 | 3.50 Other | | 0.06118 | | | 0.61 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3994.00 ave 3994 max 3994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125986.0 ave 125986 max 125986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125986 Ave neighs/atom = 62.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373296069079, Press = 0.0921309850895138 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17627.51 -17627.51 -17712.544 -17712.544 329.08781 329.08781 31824.453 31824.453 766.42378 766.42378 69000 -17624.955 -17624.955 -17712.021 -17712.021 336.9533 336.9533 31836.738 31836.738 -134.51823 -134.51823 Loop time of 10.1885 on 1 procs for 1000 steps with 2000 atoms Performance: 8.480 ns/day, 2.830 hours/ns, 98.150 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6716 | 9.6716 | 9.6716 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095046 | 0.095046 | 0.095046 | 0.0 | 0.93 Output | 0.0001981 | 0.0001981 | 0.0001981 | 0.0 | 0.00 Modify | 0.36023 | 0.36023 | 0.36023 | 0.0 | 3.54 Other | | 0.06141 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4005.00 ave 4005 max 4005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126034.0 ave 126034 max 126034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126034 Ave neighs/atom = 63.017000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353944685894, Press = 0.73468492209211 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.403 ghost atom cutoff = 6.403 binsize = 3.2015, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.403 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17624.955 -17624.955 -17712.021 -17712.021 336.9533 336.9533 31836.738 31836.738 -134.51823 -134.51823 70000 -17631.997 -17631.997 -17714.404 -17714.404 318.92414 318.92414 31793.231 31793.231 2592.5441 2592.5441 Loop time of 10.5319 on 1 procs for 1000 steps with 2000 atoms Performance: 8.204 ns/day, 2.926 hours/ns, 94.950 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9936 | 9.9936 | 9.9936 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096949 | 0.096949 | 0.096949 | 0.0 | 0.92 Output | 0.00015445 | 0.00015445 | 0.00015445 | 0.0 | 0.00 Modify | 0.37834 | 0.37834 | 0.37834 | 0.0 | 3.59 Other | | 0.06282 | | | 0.60 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4008.00 ave 4008 max 4008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125970.0 ave 125970 max 125970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125970 Ave neighs/atom = 62.985000 Neighbor list builds = 0 Dangerous builds = 0 31835.3624282415 LAMMPS calculation completed