LAMMPS (23 Jun 2022) 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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 60115.2021282468 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_070797404269_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22907.791 -22907.791 -23080 -23080 333.15 333.15 60115.202 60115.202 3059.728 3059.728 1000 -22732.544 -22732.544 -22902.764 -22902.764 329.30056 329.30056 60845.44 60845.44 -1580.3615 -1580.3615 Loop time of 33.8925 on 1 procs for 1000 steps with 4000 atoms Performance: 2.549 ns/day, 9.415 hours/ns, 29.505 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.742 | 33.742 | 33.742 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021739 | 0.021739 | 0.021739 | 0.0 | 0.06 Output | 0.0001499 | 0.0001499 | 0.0001499 | 0.0 | 0.00 Modify | 0.11798 | 0.11798 | 0.11798 | 0.0 | 0.35 Other | | 0.01045 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22732.544 -22732.544 -22902.764 -22902.764 329.30056 329.30056 60845.44 60845.44 -1580.3615 -1580.3615 2000 -22739.037 -22739.037 -22906.214 -22906.214 323.41507 323.41507 60724.514 60724.514 1434.2938 1434.2938 Loop time of 37.1595 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.322 hours/ns, 26.911 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.01 | 37.01 | 37.01 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021431 | 0.021431 | 0.021431 | 0.0 | 0.06 Output | 5.5925e-05 | 5.5925e-05 | 5.5925e-05 | 0.0 | 0.00 Modify | 0.11738 | 0.11738 | 0.11738 | 0.0 | 0.32 Other | | 0.01039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311816 ave 311816 max 311816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311816 Ave neighs/atom = 77.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22739.037 -22739.037 -22906.214 -22906.214 323.41507 323.41507 60724.514 60724.514 1434.2938 1434.2938 3000 -22740.069 -22740.069 -22911.01 -22911.01 330.69818 330.69818 60765.022 60765.022 -56.364232 -56.364232 Loop time of 37.2497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.347 hours/ns, 26.846 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.1 | 37.1 | 37.1 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021492 | 0.021492 | 0.021492 | 0.0 | 0.06 Output | 5.5664e-05 | 5.5664e-05 | 5.5664e-05 | 0.0 | 0.00 Modify | 0.1174 | 0.1174 | 0.1174 | 0.0 | 0.32 Other | | 0.01041 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311854 ave 311854 max 311854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311854 Ave neighs/atom = 77.9635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22740.069 -22740.069 -22911.01 -22911.01 330.69818 330.69818 60765.022 60765.022 -56.364232 -56.364232 4000 -22735.013 -22735.013 -22910.839 -22910.839 340.14743 340.14743 60755.213 60755.213 220.00741 220.00741 Loop time of 37.2385 on 1 procs for 1000 steps with 4000 atoms Performance: 2.320 ns/day, 10.344 hours/ns, 26.854 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.089 | 37.089 | 37.089 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021475 | 0.021475 | 0.021475 | 0.0 | 0.06 Output | 5.4312e-05 | 5.4312e-05 | 5.4312e-05 | 0.0 | 0.00 Modify | 0.11729 | 0.11729 | 0.11729 | 0.0 | 0.31 Other | | 0.01036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.9715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22735.013 -22735.013 -22910.839 -22910.839 340.14743 340.14743 60755.213 60755.213 220.00741 220.00741 5000 -22742.351 -22742.351 -22917.87 -22917.87 339.55389 339.55389 60767.941 60767.941 -808.00151 -808.00151 Loop time of 37.2479 on 1 procs for 1000 steps with 4000 atoms Performance: 2.320 ns/day, 10.347 hours/ns, 26.847 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.098 | 37.098 | 37.098 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 0.06 Output | 4.246e-05 | 4.246e-05 | 4.246e-05 | 0.0 | 0.00 Modify | 0.11758 | 0.11758 | 0.11758 | 0.0 | 0.32 Other | | 0.01034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311866 ave 311866 max 311866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311866 Ave neighs/atom = 77.9665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 329.161666702965, Press = -235.407294234951 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22742.351 -22742.351 -22917.87 -22917.87 339.55389 339.55389 60767.941 60767.941 -808.00151 -808.00151 6000 -22733.249 -22733.249 -22913.76 -22913.76 349.21042 349.21042 60784.582 60784.582 -820.00583 -820.00583 Loop time of 37.2962 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.360 hours/ns, 26.812 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.143 | 37.143 | 37.143 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.06 Output | 3.0286e-05 | 3.0286e-05 | 3.0286e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.32 Other | | 0.01025 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311894 ave 311894 max 311894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311894 Ave neighs/atom = 77.9735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755147971579, Press = 37.5410560246573 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22733.249 -22733.249 -22913.76 -22913.76 349.21042 349.21042 60784.582 60784.582 -820.00583 -820.00583 7000 -22741.507 -22741.507 -22912.603 -22912.603 330.99678 330.99678 60681.628 60681.628 2112.392 2112.392 Loop time of 37.3147 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.365 hours/ns, 26.799 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.162 | 37.162 | 37.162 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021788 | 0.021788 | 0.021788 | 0.0 | 0.06 Output | 4.4314e-05 | 4.4314e-05 | 4.4314e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.32 Other | | 0.0102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311890 ave 311890 max 311890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311890 Ave neighs/atom = 77.9725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696007125688, Press = -17.3467458582328 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22741.507 -22741.507 -22912.603 -22912.603 330.99678 330.99678 60681.628 60681.628 2112.392 2112.392 8000 -22742.069 -22742.069 -22909.54 -22909.54 323.98276 323.98276 60824.223 60824.223 -1900.3133 -1900.3133 Loop time of 37.2563 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.349 hours/ns, 26.841 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.103 | 37.103 | 37.103 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021723 | 0.021723 | 0.021723 | 0.0 | 0.06 Output | 4.4935e-05 | 4.4935e-05 | 4.4935e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.33 Other | | 0.0102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311876 ave 311876 max 311876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311876 Ave neighs/atom = 77.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879316245136, Press = -3.99873660540177 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22742.069 -22742.069 -22909.54 -22909.54 323.98276 323.98276 60824.223 60824.223 -1900.3133 -1900.3133 9000 -22730.962 -22730.962 -22908.792 -22908.792 344.02386 344.02386 60751.007 60751.007 505.13288 505.13288 Loop time of 37.3148 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.365 hours/ns, 26.799 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.162 | 37.162 | 37.162 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021757 | 0.021757 | 0.021757 | 0.0 | 0.06 Output | 3.4875e-05 | 3.4875e-05 | 3.4875e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.32 Other | | 0.01019 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311864 ave 311864 max 311864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311864 Ave neighs/atom = 77.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.371313427892, Press = 4.21038953145569 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22730.962 -22730.962 -22908.792 -22908.792 344.02386 344.02386 60751.007 60751.007 505.13288 505.13288 10000 -22739.643 -22739.643 -22909.174 -22909.174 327.96848 327.96848 60748.354 60748.354 460.54051 460.54051 Loop time of 37.3703 on 1 procs for 1000 steps with 4000 atoms Performance: 2.312 ns/day, 10.381 hours/ns, 26.759 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.217 | 37.217 | 37.217 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021871 | 0.021871 | 0.021871 | 0.0 | 0.06 Output | 4.4835e-05 | 4.4835e-05 | 4.4835e-05 | 0.0 | 0.00 Modify | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.32 Other | | 0.01019 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311840 ave 311840 max 311840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311840 Ave neighs/atom = 77.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.512096821263, Press = -4.3816896217776 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22739.643 -22739.643 -22909.174 -22909.174 327.96848 327.96848 60748.354 60748.354 460.54051 460.54051 11000 -22735.609 -22735.609 -22907.586 -22907.586 332.70151 332.70151 60785.888 60785.888 -540.57833 -540.57833 Loop time of 37.3307 on 1 procs for 1000 steps with 4000 atoms Performance: 2.314 ns/day, 10.370 hours/ns, 26.788 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.178 | 37.178 | 37.178 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021783 | 0.021783 | 0.021783 | 0.0 | 0.06 Output | 3.1029e-05 | 3.1029e-05 | 3.1029e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.32 Other | | 0.0102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311844 ave 311844 max 311844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311844 Ave neighs/atom = 77.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.866920877962, Press = -0.25746589997462 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22735.609 -22735.609 -22907.586 -22907.586 332.70151 332.70151 60785.888 60785.888 -540.57833 -540.57833 12000 -22736.469 -22736.469 -22910.336 -22910.336 336.3565 336.3565 60732.705 60732.705 881.61773 881.61773 Loop time of 37.2306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.342 hours/ns, 26.860 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.077 | 37.077 | 37.077 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021782 | 0.021782 | 0.021782 | 0.0 | 0.06 Output | 4.786e-05 | 4.786e-05 | 4.786e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.33 Other | | 0.01022 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311780 ave 311780 max 311780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311780 Ave neighs/atom = 77.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.899391912375, Press = 1.90529743889281 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22736.469 -22736.469 -22910.336 -22910.336 336.3565 336.3565 60732.705 60732.705 881.61773 881.61773 13000 -22739.969 -22739.969 -22908.096 -22908.096 325.25206 325.25206 60754.059 60754.059 390.02115 390.02115 Loop time of 37.2934 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.359 hours/ns, 26.814 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.14 | 37.14 | 37.14 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.06 Output | 4.4504e-05 | 4.4504e-05 | 4.4504e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.33 Other | | 0.01019 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.884879383068, Press = -7.37533809928613 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22739.969 -22739.969 -22908.096 -22908.096 325.25206 325.25206 60754.059 60754.059 390.02115 390.02115 14000 -22737.114 -22737.114 -22909.068 -22909.068 332.65798 332.65798 60827.811 60827.811 -1779.3184 -1779.3184 Loop time of 37.3059 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.363 hours/ns, 26.805 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.153 | 37.153 | 37.153 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021866 | 0.021866 | 0.021866 | 0.0 | 0.06 Output | 3.0668e-05 | 3.0668e-05 | 3.0668e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.32 Other | | 0.01022 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311874 ave 311874 max 311874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311874 Ave neighs/atom = 77.9685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.774723503497, Press = 3.94882564775317 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22737.114 -22737.114 -22909.068 -22909.068 332.65798 332.65798 60827.811 60827.811 -1779.3184 -1779.3184 15000 -22740.926 -22740.926 -22912.346 -22912.346 331.6232 331.6232 60704.725 60704.725 1534.9226 1534.9226 Loop time of 37.302 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.362 hours/ns, 26.808 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.149 | 37.149 | 37.149 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021869 | 0.021869 | 0.021869 | 0.0 | 0.06 Output | 4.5615e-05 | 4.5615e-05 | 4.5615e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.33 Other | | 0.01018 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311864 ave 311864 max 311864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311864 Ave neighs/atom = 77.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.632286911538, Press = 0.349556362593973 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22740.926 -22740.926 -22912.346 -22912.346 331.6232 331.6232 60704.725 60704.725 1534.9226 1534.9226 16000 -22736.854 -22736.854 -22908.511 -22908.511 332.08252 332.08252 60802.213 60802.213 -939.69141 -939.69141 Loop time of 37.3355 on 1 procs for 1000 steps with 4000 atoms Performance: 2.314 ns/day, 10.371 hours/ns, 26.784 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.182 | 37.182 | 37.182 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021776 | 0.021776 | 0.021776 | 0.0 | 0.06 Output | 4.3021e-05 | 4.3021e-05 | 4.3021e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.32 Other | | 0.01024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.540775233583, Press = -1.9603080943045 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22736.854 -22736.854 -22908.511 -22908.511 332.08252 332.08252 60802.213 60802.213 -939.69141 -939.69141 17000 -22734.831 -22734.831 -22909.678 -22909.678 338.25455 338.25455 60769.502 60769.502 -116.03823 -116.03823 Loop time of 37.2778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.355 hours/ns, 26.826 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.125 | 37.125 | 37.125 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021825 | 0.021825 | 0.021825 | 0.0 | 0.06 Output | 3.1039e-05 | 3.1039e-05 | 3.1039e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.33 Other | | 0.01021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311846 ave 311846 max 311846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311846 Ave neighs/atom = 77.9615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.503941184555, Press = 3.56901078348886 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22734.831 -22734.831 -22909.678 -22909.678 338.25455 338.25455 60769.502 60769.502 -116.03823 -116.03823 18000 -22740.246 -22740.246 -22913.741 -22913.741 335.63615 335.63615 60709.03 60709.03 1273.2105 1273.2105 Loop time of 37.2945 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.360 hours/ns, 26.814 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.141 | 37.141 | 37.141 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021854 | 0.021854 | 0.021854 | 0.0 | 0.06 Output | 4.4935e-05 | 4.4935e-05 | 4.4935e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.33 Other | | 0.01022 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311892 ave 311892 max 311892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311892 Ave neighs/atom = 77.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.594913672312, Press = -1.90826830781379 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22740.246 -22740.246 -22913.741 -22913.741 335.63615 335.63615 60709.03 60709.03 1273.2105 1273.2105 19000 -22734.924 -22734.924 -22906.061 -22906.061 331.07594 331.07594 60813.949 60813.949 -1130.9676 -1130.9676 Loop time of 37.3233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.368 hours/ns, 26.793 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.17 | 37.17 | 37.17 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021676 | 0.021676 | 0.021676 | 0.0 | 0.06 Output | 3.0317e-05 | 3.0317e-05 | 3.0317e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.32 Other | | 0.01016 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311854 ave 311854 max 311854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311854 Ave neighs/atom = 77.9635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.676243493972, Press = -0.892254855501107 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22734.924 -22734.924 -22906.061 -22906.061 331.07594 331.07594 60813.949 60813.949 -1130.9676 -1130.9676 20000 -22742.652 -22742.652 -22912.99 -22912.99 329.53151 329.53151 60724.267 60724.267 955.34652 955.34652 Loop time of 37.2547 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.349 hours/ns, 26.842 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.101 | 37.101 | 37.101 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.06 Output | 4.6467e-05 | 4.6467e-05 | 4.6467e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.33 Other | | 0.01019 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311834 ave 311834 max 311834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311834 Ave neighs/atom = 77.9585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.575634069453, Press = 1.38428816160507 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22742.652 -22742.652 -22912.99 -22912.99 329.53151 329.53151 60724.267 60724.267 955.34652 955.34652 21000 -22733.836 -22733.836 -22907.427 -22907.427 335.82389 335.82389 60759.554 60759.554 199.55546 199.55546 Loop time of 37.3283 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.369 hours/ns, 26.789 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.175 | 37.175 | 37.175 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021826 | 0.021826 | 0.021826 | 0.0 | 0.06 Output | 4.8772e-05 | 4.8772e-05 | 4.8772e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.32 Other | | 0.01021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.9715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.596750828551, Press = -1.07023137124657 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22733.836 -22733.836 -22907.427 -22907.427 335.82389 335.82389 60759.554 60759.554 199.55546 199.55546 22000 -22743.033 -22743.033 -22912.732 -22912.732 328.29309 328.29309 60762.712 60762.712 -318.57478 -318.57478 Loop time of 37.2934 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.359 hours/ns, 26.814 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.14 | 37.14 | 37.14 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021745 | 0.021745 | 0.021745 | 0.0 | 0.06 Output | 2.9846e-05 | 2.9846e-05 | 2.9846e-05 | 0.0 | 0.00 Modify | 0.12109 | 0.12109 | 0.12109 | 0.0 | 0.32 Other | | 0.01018 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311816 ave 311816 max 311816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311816 Ave neighs/atom = 77.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.577558604852, Press = 0.0751802369693108 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22743.033 -22743.033 -22912.732 -22912.732 328.29309 328.29309 60762.712 60762.712 -318.57478 -318.57478 23000 -22743.189 -22743.189 -22910.759 -22910.759 324.17621 324.17621 60729.098 60729.098 833.98047 833.98047 Loop time of 37.327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.369 hours/ns, 26.790 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.174 | 37.174 | 37.174 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021748 | 0.021748 | 0.021748 | 0.0 | 0.06 Output | 4.4784e-05 | 4.4784e-05 | 4.4784e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.32 Other | | 0.01023 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311854 ave 311854 max 311854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311854 Ave neighs/atom = 77.9635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.554605791678, Press = 0.10638382667508 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22743.189 -22743.189 -22910.759 -22910.759 324.17621 324.17621 60729.098 60729.098 833.98047 833.98047 24000 -22736.297 -22736.297 -22908.026 -22908.026 332.22274 332.22274 60804.888 60804.888 -1036.3322 -1036.3322 Loop time of 37.2943 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.360 hours/ns, 26.814 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.141 | 37.141 | 37.141 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.06 Output | 4.0987e-05 | 4.0987e-05 | 4.0987e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.32 Other | | 0.0102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311882 ave 311882 max 311882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311882 Ave neighs/atom = 77.9705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.445187879651, Press = -1.62072555661982 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22736.297 -22736.297 -22908.026 -22908.026 332.22274 332.22274 60804.888 60804.888 -1036.3322 -1036.3322 25000 -22746.111 -22746.111 -22915.857 -22915.857 328.38496 328.38496 60737.208 60737.208 214.67401 214.67401 Loop time of 37.295 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.360 hours/ns, 26.813 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.142 | 37.142 | 37.142 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02167 | 0.02167 | 0.02167 | 0.0 | 0.06 Output | 3.0437e-05 | 3.0437e-05 | 3.0437e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.32 Other | | 0.0102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311814 ave 311814 max 311814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311814 Ave neighs/atom = 77.9535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362769853503, Press = 2.37155719827953 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22746.111 -22746.111 -22915.857 -22915.857 328.38496 328.38496 60737.208 60737.208 214.67401 214.67401 26000 -22740.32 -22740.32 -22913.384 -22913.384 334.80385 334.80385 60700.643 60700.643 1565.9084 1565.9084 Loop time of 37.3001 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.361 hours/ns, 26.810 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.147 | 37.147 | 37.147 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.06 Output | 4.5024e-05 | 4.5024e-05 | 4.5024e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.33 Other | | 0.01021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311878 ave 311878 max 311878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311878 Ave neighs/atom = 77.9695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.324521472906, Press = -1.97622197846222 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22740.32 -22740.32 -22913.384 -22913.384 334.80385 334.80385 60700.643 60700.643 1565.9084 1565.9084 27000 -22733.599 -22733.599 -22908.431 -22908.431 338.22464 338.22464 60815.245 60815.245 -1462.9745 -1462.9745 Loop time of 37.2807 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.356 hours/ns, 26.824 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.128 | 37.128 | 37.128 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.06 Output | 3.0277e-05 | 3.0277e-05 | 3.0277e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.32 Other | | 0.0102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311910 ave 311910 max 311910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311910 Ave neighs/atom = 77.9775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.320044348124, Press = -0.223824617136457 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22764.223 -22764.223 -22926.282 -22926.282 313.51423 313.51423 60729.986 60729.986 -659.38963 -659.38963 28000 -22758.862 -22758.862 -22922.448 -22922.448 316.46961 316.46961 60788.868 60788.868 -2079.6491 -2079.6491 Loop time of 36.8995 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.250 hours/ns, 27.101 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.745 | 36.745 | 36.745 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021591 | 0.021591 | 0.021591 | 0.0 | 0.06 Output | 2.9566e-05 | 2.9566e-05 | 2.9566e-05 | 0.0 | 0.00 Modify | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.33 Other | | 0.01044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311904 ave 311904 max 311904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311904 Ave neighs/atom = 77.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.644617877767, Press = -1.22627497127609 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22758.862 -22758.862 -22922.448 -22922.448 316.46961 316.46961 60788.868 60788.868 -2079.6491 -2079.6491 29000 -22754.561 -22754.561 -22918.647 -22918.647 317.43503 317.43503 60760.46 60760.46 -823.61573 -823.61573 Loop time of 36.9567 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.266 hours/ns, 27.059 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.803 | 36.803 | 36.803 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021519 | 0.021519 | 0.021519 | 0.0 | 0.06 Output | 4.237e-05 | 4.237e-05 | 4.237e-05 | 0.0 | 0.00 Modify | 0.12208 | 0.12208 | 0.12208 | 0.0 | 0.33 Other | | 0.01053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311900 ave 311900 max 311900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311900 Ave neighs/atom = 77.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.598307632993, Press = 0.750302790824639 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22754.561 -22754.561 -22918.647 -22918.647 317.43503 317.43503 60760.46 60760.46 -823.61573 -823.61573 30000 -22761.017 -22761.017 -22923.708 -22923.708 314.73633 314.73633 60680.819 60680.819 1029.649 1029.649 Loop time of 37.011 on 1 procs for 1000 steps with 4000 atoms Performance: 2.334 ns/day, 10.281 hours/ns, 27.019 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.857 | 36.857 | 36.857 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021585 | 0.021585 | 0.021585 | 0.0 | 0.06 Output | 3.9574e-05 | 3.9574e-05 | 3.9574e-05 | 0.0 | 0.00 Modify | 0.12232 | 0.12232 | 0.12232 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.9715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.634293027107, Press = 1.05590213261896 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22761.017 -22761.017 -22923.708 -22923.708 314.73633 314.73633 60680.819 60680.819 1029.649 1029.649 31000 -22754.577 -22754.577 -22916.543 -22916.543 313.33488 313.33488 60680.373 60680.373 1665.6726 1665.6726 Loop time of 37.0129 on 1 procs for 1000 steps with 4000 atoms Performance: 2.334 ns/day, 10.281 hours/ns, 27.018 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.859 | 36.859 | 36.859 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.06 Output | 2.9055e-05 | 2.9055e-05 | 2.9055e-05 | 0.0 | 0.00 Modify | 0.12214 | 0.12214 | 0.12214 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311920 ave 311920 max 311920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311920 Ave neighs/atom = 77.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.669088923457, Press = -0.69363650157398 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22754.577 -22754.577 -22916.543 -22916.543 313.33488 313.33488 60680.373 60680.373 1665.6726 1665.6726 32000 -22761.888 -22761.888 -22920.618 -22920.618 307.07289 307.07289 60709.297 60709.297 428.04034 428.04034 Loop time of 36.9631 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.268 hours/ns, 27.054 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.809 | 36.809 | 36.809 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021747 | 0.021747 | 0.021747 | 0.0 | 0.06 Output | 3.8923e-05 | 3.8923e-05 | 3.8923e-05 | 0.0 | 0.00 Modify | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.33 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.9785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.703380608618, Press = -1.23351241121302 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22761.888 -22761.888 -22920.618 -22920.618 307.07289 307.07289 60709.297 60709.297 428.04034 428.04034 33000 -22755.818 -22755.818 -22920.033 -22920.033 317.68435 317.68435 60745.743 60745.743 -553.44012 -553.44012 Loop time of 36.9421 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.262 hours/ns, 27.069 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.788 | 36.788 | 36.788 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.06 Output | 2.8834e-05 | 2.8834e-05 | 2.8834e-05 | 0.0 | 0.00 Modify | 0.12212 | 0.12212 | 0.12212 | 0.0 | 0.33 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311890 ave 311890 max 311890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311890 Ave neighs/atom = 77.9725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.687872249139, Press = -1.24528653742253 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22755.818 -22755.818 -22920.033 -22920.033 317.68435 317.68435 60745.743 60745.743 -553.44012 -553.44012 34000 -22759.416 -22759.416 -22923.163 -22923.163 316.77872 316.77872 60756.243 60756.243 -999.29065 -999.29065 Loop time of 36.9474 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.263 hours/ns, 27.065 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.793 | 36.793 | 36.793 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.06 Output | 4.8731e-05 | 4.8731e-05 | 4.8731e-05 | 0.0 | 0.00 Modify | 0.12209 | 0.12209 | 0.12209 | 0.0 | 0.33 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311898 ave 311898 max 311898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311898 Ave neighs/atom = 77.9745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.685778740116, Press = -0.671093477525159 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22759.416 -22759.416 -22923.163 -22923.163 316.77872 316.77872 60756.243 60756.243 -999.29065 -999.29065 35000 -22758.112 -22758.112 -22920.08 -22920.08 313.33839 313.33839 60778.224 60778.224 -1406.0498 -1406.0498 Loop time of 36.9914 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.275 hours/ns, 27.033 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.837 | 36.837 | 36.837 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.06 Output | 3.8602e-05 | 3.8602e-05 | 3.8602e-05 | 0.0 | 0.00 Modify | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.33 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311902 ave 311902 max 311902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311902 Ave neighs/atom = 77.9755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.738494190294, Press = 1.57284383705643 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22758.112 -22758.112 -22920.08 -22920.08 313.33839 313.33839 60778.224 60778.224 -1406.0498 -1406.0498 36000 -22756.51 -22756.51 -22919.633 -22919.633 315.57132 315.57132 60681.656 60681.656 1440.7337 1440.7337 Loop time of 36.9792 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.272 hours/ns, 27.042 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.825 | 36.825 | 36.825 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021663 | 0.021663 | 0.021663 | 0.0 | 0.06 Output | 2.9245e-05 | 2.9245e-05 | 2.9245e-05 | 0.0 | 0.00 Modify | 0.12214 | 0.12214 | 0.12214 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.9785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.746205703378, Press = 1.23972728254562 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22756.51 -22756.51 -22919.633 -22919.633 315.57132 315.57132 60681.656 60681.656 1440.7337 1440.7337 37000 -22762.847 -22762.847 -22920.961 -22920.961 305.88116 305.88116 60678.839 60678.839 1255.1085 1255.1085 Loop time of 37.0736 on 1 procs for 1000 steps with 4000 atoms Performance: 2.330 ns/day, 10.298 hours/ns, 26.973 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.919 | 36.919 | 36.919 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021521 | 0.021521 | 0.021521 | 0.0 | 0.06 Output | 4.5425e-05 | 4.5425e-05 | 4.5425e-05 | 0.0 | 0.00 Modify | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.33 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311890 ave 311890 max 311890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311890 Ave neighs/atom = 77.9725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.757970476719, Press = -0.140861467550941 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22762.847 -22762.847 -22920.961 -22920.961 305.88116 305.88116 60678.839 60678.839 1255.1085 1255.1085 38000 -22757.032 -22757.032 -22919.678 -22919.678 314.65151 314.65151 60724.051 60724.051 184.31856 184.31856 Loop time of 36.9952 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.276 hours/ns, 27.031 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.841 | 36.841 | 36.841 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021551 | 0.021551 | 0.021551 | 0.0 | 0.06 Output | 6.0644e-05 | 6.0644e-05 | 6.0644e-05 | 0.0 | 0.00 Modify | 0.12237 | 0.12237 | 0.12237 | 0.0 | 0.33 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.707075264107, Press = -0.710103252239072 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22757.032 -22757.032 -22919.678 -22919.678 314.65151 314.65151 60724.051 60724.051 184.31856 184.31856 39000 -22763.99 -22763.99 -22924.156 -22924.156 309.85191 309.85191 60753.402 60753.402 -1077.168 -1077.168 Loop time of 36.9197 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.255 hours/ns, 27.086 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.765 | 36.765 | 36.765 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.06 Output | 2.9115e-05 | 2.9115e-05 | 2.9115e-05 | 0.0 | 0.00 Modify | 0.12232 | 0.12232 | 0.12232 | 0.0 | 0.33 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.9715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.658060327423, Press = -1.10014392698454 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22763.99 -22763.99 -22924.156 -22924.156 309.85191 309.85191 60753.402 60753.402 -1077.168 -1077.168 40000 -22756.859 -22756.859 -22920.819 -22920.819 317.19164 317.19164 60822.743 60822.743 -2751.8148 -2751.8148 Loop time of 36.9366 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.260 hours/ns, 27.073 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.782 | 36.782 | 36.782 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 0.06 Output | 3.9394e-05 | 3.9394e-05 | 3.9394e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.33 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311906 ave 311906 max 311906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311906 Ave neighs/atom = 77.9765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.597853977369, Press = -0.00313782315383722 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22756.859 -22756.859 -22920.819 -22920.819 317.19164 317.19164 60822.743 60822.743 -2751.8148 -2751.8148 41000 -22758.59 -22758.59 -22920.691 -22920.691 313.59409 313.59409 60746.408 60746.408 -643.93105 -643.93105 Loop time of 36.9099 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.253 hours/ns, 27.093 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.756 | 36.756 | 36.756 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021546 | 0.021546 | 0.021546 | 0.0 | 0.06 Output | 3.166e-05 | 3.166e-05 | 3.166e-05 | 0.0 | 0.00 Modify | 0.12233 | 0.12233 | 0.12233 | 0.0 | 0.33 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311920 ave 311920 max 311920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311920 Ave neighs/atom = 77.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.551066519048, Press = 1.09716543940202 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22758.59 -22758.59 -22920.691 -22920.691 313.59409 313.59409 60746.408 60746.408 -643.93105 -643.93105 42000 -22760.39 -22760.39 -22923.083 -22923.083 314.74101 314.74101 60681.61 60681.61 1133.9035 1133.9035 Loop time of 36.9685 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.269 hours/ns, 27.050 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.814 | 36.814 | 36.814 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021565 | 0.021565 | 0.021565 | 0.0 | 0.06 Output | 4.0827e-05 | 4.0827e-05 | 4.0827e-05 | 0.0 | 0.00 Modify | 0.12226 | 0.12226 | 0.12226 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.546612435625, Press = 0.535268898596175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22760.39 -22760.39 -22923.083 -22923.083 314.74101 314.74101 60681.61 60681.61 1133.9035 1133.9035 43000 -22758.309 -22758.309 -22920.371 -22920.371 313.51984 313.51984 60666.55 60666.55 1793.7936 1793.7936 Loop time of 36.9477 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.263 hours/ns, 27.065 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.793 | 36.793 | 36.793 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021673 | 0.021673 | 0.021673 | 0.0 | 0.06 Output | 3.8392e-05 | 3.8392e-05 | 3.8392e-05 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.9885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.480845183323, Press = -0.412645752040701 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22758.309 -22758.309 -22920.371 -22920.371 313.51984 313.51984 60666.55 60666.55 1793.7936 1793.7936 44000 -22762.158 -22762.158 -22923.764 -22923.764 312.63727 312.63727 60711.169 60711.169 197.07089 197.07089 Loop time of 36.9534 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.265 hours/ns, 27.061 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.799 | 36.799 | 36.799 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021569 | 0.021569 | 0.021569 | 0.0 | 0.06 Output | 2.8894e-05 | 2.8894e-05 | 2.8894e-05 | 0.0 | 0.00 Modify | 0.12208 | 0.12208 | 0.12208 | 0.0 | 0.33 Other | | 0.01047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.9785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469129847978, Press = -1.01302256590099 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22762.158 -22762.158 -22923.764 -22923.764 312.63727 312.63727 60711.169 60711.169 197.07089 197.07089 45000 -22756.788 -22756.788 -22921.111 -22921.111 317.89399 317.89399 60755.327 60755.327 -873.67223 -873.67223 Loop time of 36.9212 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.256 hours/ns, 27.085 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.767 | 36.767 | 36.767 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02167 | 0.02167 | 0.02167 | 0.0 | 0.06 Output | 3.8622e-05 | 3.8622e-05 | 3.8622e-05 | 0.0 | 0.00 Modify | 0.12228 | 0.12228 | 0.12228 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.470036460864, Press = -0.733789443103922 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22756.788 -22756.788 -22921.111 -22921.111 317.89399 317.89399 60755.327 60755.327 -873.67223 -873.67223 46000 -22753.461 -22753.461 -22917.978 -22917.978 318.26983 318.26983 60746.803 60746.803 -430.98168 -430.98168 Loop time of 36.8958 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.249 hours/ns, 27.103 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.741 | 36.741 | 36.741 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.06 Output | 2.8724e-05 | 2.8724e-05 | 2.8724e-05 | 0.0 | 0.00 Modify | 0.12223 | 0.12223 | 0.12223 | 0.0 | 0.33 Other | | 0.01047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311910 ave 311910 max 311910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311910 Ave neighs/atom = 77.9775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.457399367149, Press = -0.202862914569596 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22753.461 -22753.461 -22917.978 -22917.978 318.26983 318.26983 60746.803 60746.803 -430.98168 -430.98168 47000 -22759.883 -22759.883 -22925.043 -22925.043 319.51317 319.51317 60723.154 60723.154 -329.43344 -329.43344 Loop time of 37.0114 on 1 procs for 1000 steps with 4000 atoms Performance: 2.334 ns/day, 10.281 hours/ns, 27.019 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.857 | 36.857 | 36.857 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 0.06 Output | 4.0637e-05 | 4.0637e-05 | 4.0637e-05 | 0.0 | 0.00 Modify | 0.12202 | 0.12202 | 0.12202 | 0.0 | 0.33 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311898 ave 311898 max 311898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311898 Ave neighs/atom = 77.9745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.496832307074, Press = -0.185218709275572 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22759.883 -22759.883 -22925.043 -22925.043 319.51317 319.51317 60723.154 60723.154 -329.43344 -329.43344 48000 -22756.091 -22756.091 -22921.749 -22921.749 320.47539 320.47539 60740.475 60740.475 -483.50782 -483.50782 Loop time of 36.9546 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.265 hours/ns, 27.060 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.8 | 36.8 | 36.8 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.06 Output | 3.8773e-05 | 3.8773e-05 | 3.8773e-05 | 0.0 | 0.00 Modify | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.33 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.494404416907, Press = -0.00236010750883189 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22756.091 -22756.091 -22921.749 -22921.749 320.47539 320.47539 60740.475 60740.475 -483.50782 -483.50782 49000 -22759.411 -22759.411 -22923.986 -22923.986 318.38112 318.38112 60655.137 60655.137 1823.2924 1823.2924 Loop time of 36.9613 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.267 hours/ns, 27.055 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.807 | 36.807 | 36.807 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.06 Output | 3.4505e-05 | 3.4505e-05 | 3.4505e-05 | 0.0 | 0.00 Modify | 0.1221 | 0.1221 | 0.1221 | 0.0 | 0.33 Other | | 0.01047 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311892 ave 311892 max 311892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311892 Ave neighs/atom = 77.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.501253609508, Press = 0.385641625925688 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22759.411 -22759.411 -22923.986 -22923.986 318.38112 318.38112 60655.137 60655.137 1823.2924 1823.2924 50000 -22757.698 -22757.698 -22920.283 -22920.283 314.53127 314.53127 60652.324 60652.324 2107.7878 2107.7878 Loop time of 36.9616 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.267 hours/ns, 27.055 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.807 | 36.807 | 36.807 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021563 | 0.021563 | 0.021563 | 0.0 | 0.06 Output | 3.9905e-05 | 3.9905e-05 | 3.9905e-05 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311922 ave 311922 max 311922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311922 Ave neighs/atom = 77.9805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.535507053605, Press = -0.828866066238075 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22757.698 -22757.698 -22920.283 -22920.283 314.53127 314.53127 60652.324 60652.324 2107.7878 2107.7878 51000 -22757.61 -22757.61 -22922.861 -22922.861 319.68835 319.68835 60732.474 60732.474 -298.90887 -298.90887 Loop time of 36.9344 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.260 hours/ns, 27.075 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.78 | 36.78 | 36.78 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021677 | 0.021677 | 0.021677 | 0.0 | 0.06 Output | 4.3321e-05 | 4.3321e-05 | 4.3321e-05 | 0.0 | 0.00 Modify | 0.12212 | 0.12212 | 0.12212 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.9785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.524165779508, Press = -1.01104616742516 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22757.61 -22757.61 -22922.861 -22922.861 319.68835 319.68835 60732.474 60732.474 -298.90887 -298.90887 52000 -22760.606 -22760.606 -22920.603 -22920.603 309.52465 309.52465 60751.047 60751.047 -884.22153 -884.22153 Loop time of 36.9375 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.260 hours/ns, 27.073 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.783 | 36.783 | 36.783 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021634 | 0.021634 | 0.021634 | 0.0 | 0.06 Output | 5.865e-05 | 5.865e-05 | 5.865e-05 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.33 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311900 ave 311900 max 311900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311900 Ave neighs/atom = 77.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.530886133027, Press = -0.723908438939206 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22760.606 -22760.606 -22920.603 -22920.603 309.52465 309.52465 60751.047 60751.047 -884.22153 -884.22153 53000 -22753.344 -22753.344 -22918.721 -22918.721 319.93297 319.93297 60780.6 60780.6 -1387.5903 -1387.5903 Loop time of 36.9759 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.271 hours/ns, 27.045 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.822 | 36.822 | 36.822 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021575 | 0.021575 | 0.021575 | 0.0 | 0.06 Output | 5.5865e-05 | 5.5865e-05 | 5.5865e-05 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311916 ave 311916 max 311916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311916 Ave neighs/atom = 77.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.564313246401, Press = -0.0199909783629987 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22753.344 -22753.344 -22918.721 -22918.721 319.93297 319.93297 60780.6 60780.6 -1387.5903 -1387.5903 54000 -22758.226 -22758.226 -22919.782 -22919.782 312.54088 312.54088 60725.317 60725.317 -32.518061 -32.518061 Loop time of 36.9646 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.268 hours/ns, 27.053 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.81 | 36.81 | 36.81 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 0.06 Output | 4.6016e-05 | 4.6016e-05 | 4.6016e-05 | 0.0 | 0.00 Modify | 0.1222 | 0.1222 | 0.1222 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311906 ave 311906 max 311906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311906 Ave neighs/atom = 77.9765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.567309740498, Press = 0.191529709847096 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22758.226 -22758.226 -22919.782 -22919.782 312.54088 312.54088 60725.317 60725.317 -32.518061 -32.518061 55000 -22765.733 -22765.733 -22924.601 -22924.601 307.34097 307.34097 60715.659 60715.659 -208.10506 -208.10506 Loop time of 36.9394 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.261 hours/ns, 27.071 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.785 | 36.785 | 36.785 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021563 | 0.021563 | 0.021563 | 0.0 | 0.06 Output | 5.7277e-05 | 5.7277e-05 | 5.7277e-05 | 0.0 | 0.00 Modify | 0.12202 | 0.12202 | 0.12202 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.560828986281, Press = -0.315658296331286 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22765.733 -22765.733 -22924.601 -22924.601 307.34097 307.34097 60715.659 60715.659 -208.10506 -208.10506 56000 -22756.201 -22756.201 -22919.004 -22919.004 314.95315 314.95315 60718.131 60718.131 245.01815 245.01815 Loop time of 36.8964 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.249 hours/ns, 27.103 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.742 | 36.742 | 36.742 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021657 | 0.021657 | 0.021657 | 0.0 | 0.06 Output | 5.2228e-05 | 5.2228e-05 | 5.2228e-05 | 0.0 | 0.00 Modify | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.33 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311916 ave 311916 max 311916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311916 Ave neighs/atom = 77.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.517917630917, Press = -0.379208344456823 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22756.201 -22756.201 -22919.004 -22919.004 314.95315 314.95315 60718.131 60718.131 245.01815 245.01815 57000 -22757.504 -22757.504 -22920.898 -22920.898 316.09697 316.09697 60726.737 60726.737 -82.74561 -82.74561 Loop time of 36.9228 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.256 hours/ns, 27.084 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.768 | 36.768 | 36.768 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021683 | 0.021683 | 0.021683 | 0.0 | 0.06 Output | 4.2981e-05 | 4.2981e-05 | 4.2981e-05 | 0.0 | 0.00 Modify | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.33 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311920 ave 311920 max 311920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311920 Ave neighs/atom = 77.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.520665211926, Press = -0.54736389201225 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22757.504 -22757.504 -22920.898 -22920.898 316.09697 316.09697 60726.737 60726.737 -82.74561 -82.74561 58000 -22758.32 -22758.32 -22919.052 -22919.052 310.94741 310.94741 60750.276 60750.276 -706.64472 -706.64472 Loop time of 36.9941 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.276 hours/ns, 27.031 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.84 | 36.84 | 36.84 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021584 | 0.021584 | 0.021584 | 0.0 | 0.06 Output | 5.86e-05 | 5.86e-05 | 5.86e-05 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311892 ave 311892 max 311892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311892 Ave neighs/atom = 77.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.560521299023, Press = -0.54915876577573 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22758.32 -22758.32 -22919.052 -22919.052 310.94741 310.94741 60750.276 60750.276 -706.64472 -706.64472 59000 -22755.906 -22755.906 -22919.965 -22919.965 317.38245 317.38245 60777.868 60777.868 -1478.5557 -1478.5557 Loop time of 36.9327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.259 hours/ns, 27.076 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 | 36.779 | 36.779 | 36.779 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.06 Output | 4.3852e-05 | 4.3852e-05 | 4.3852e-05 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.33 Other | | 0.01045 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311932 ave 311932 max 311932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311932 Ave neighs/atom = 77.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.566663418564, Press = -0.201151526201366 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22755.906 -22755.906 -22919.965 -22919.965 317.38245 317.38245 60777.868 60777.868 -1478.5557 -1478.5557 60000 -22761.291 -22761.291 -22921.215 -22921.215 309.3835 309.3835 60751.844 60751.844 -841.77997 -841.77997 Loop time of 37.0176 on 1 procs for 1000 steps with 4000 atoms Performance: 2.334 ns/day, 10.283 hours/ns, 27.014 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 | 36.863 | 36.863 | 36.863 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021511 | 0.021511 | 0.021511 | 0.0 | 0.06 Output | 5.6546e-05 | 5.6546e-05 | 5.6546e-05 | 0.0 | 0.00 Modify | 0.12214 | 0.12214 | 0.12214 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311896 ave 311896 max 311896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311896 Ave neighs/atom = 77.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.603317630405, Press = 0.406321558732801 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22761.291 -22761.291 -22921.215 -22921.215 309.3835 309.3835 60751.844 60751.844 -841.77997 -841.77997 61000 -22756.373 -22756.373 -22919.494 -22919.494 315.5703 315.5703 60698.014 60698.014 968.31691 968.31691 Loop time of 36.946 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.263 hours/ns, 27.067 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 | 36.792 | 36.792 | 36.792 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021575 | 0.021575 | 0.021575 | 0.0 | 0.06 Output | 5.4673e-05 | 5.4673e-05 | 5.4673e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.601973490445, Press = 0.434790102303902 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22756.373 -22756.373 -22919.494 -22919.494 315.5703 315.5703 60698.014 60698.014 968.31691 968.31691 62000 -22761.062 -22761.062 -22924.4 -22924.4 315.98796 315.98796 60687.579 60687.579 806.75196 806.75196 Loop time of 36.9015 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.250 hours/ns, 27.099 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 | 36.747 | 36.747 | 36.747 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021504 | 0.021504 | 0.021504 | 0.0 | 0.06 Output | 4.4293e-05 | 4.4293e-05 | 4.4293e-05 | 0.0 | 0.00 Modify | 0.12223 | 0.12223 | 0.12223 | 0.0 | 0.33 Other | | 0.0105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311916 ave 311916 max 311916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311916 Ave neighs/atom = 77.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.557716978081, Press = -0.319343268955599 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22761.062 -22761.062 -22924.4 -22924.4 315.98796 315.98796 60687.579 60687.579 806.75196 806.75196 63000 -22755.601 -22755.601 -22918.339 -22918.339 314.82798 314.82798 60721.778 60721.778 315.42502 315.42502 Loop time of 36.9121 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.253 hours/ns, 27.091 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 | 36.758 | 36.758 | 36.758 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021492 | 0.021492 | 0.021492 | 0.0 | 0.06 Output | 5.7498e-05 | 5.7498e-05 | 5.7498e-05 | 0.0 | 0.00 Modify | 0.12201 | 0.12201 | 0.12201 | 0.0 | 0.33 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311906 ave 311906 max 311906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311906 Ave neighs/atom = 77.9765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.550784455463, Press = -0.698372386334074 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22755.601 -22755.601 -22918.339 -22918.339 314.82798 314.82798 60721.778 60721.778 315.42502 315.42502 64000 -22761.07 -22761.07 -22920.694 -22920.694 308.80166 308.80166 60754.07 60754.07 -924.32148 -924.32148 Loop time of 37.0075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.280 hours/ns, 27.022 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 | 36.854 | 36.854 | 36.854 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021502 | 0.021502 | 0.021502 | 0.0 | 0.06 Output | 4.3492e-05 | 4.3492e-05 | 4.3492e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.33 Other | | 0.01044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311894 ave 311894 max 311894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311894 Ave neighs/atom = 77.9735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.55968949704, Press = -0.476837427423229 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22761.07 -22761.07 -22920.694 -22920.694 308.80166 308.80166 60754.07 60754.07 -924.32148 -924.32148 65000 -22757.627 -22757.627 -22920.655 -22920.655 315.38872 315.38872 60760.937 60760.937 -1048.6331 -1048.6331 Loop time of 37.023 on 1 procs for 1000 steps with 4000 atoms Performance: 2.334 ns/day, 10.284 hours/ns, 27.010 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 | 36.869 | 36.869 | 36.869 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021597 | 0.021597 | 0.021597 | 0.0 | 0.06 Output | 5.9181e-05 | 5.9181e-05 | 5.9181e-05 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311878 ave 311878 max 311878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311878 Ave neighs/atom = 77.9695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.590302265213, Press = -0.117777172414545 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22757.627 -22757.627 -22920.655 -22920.655 315.38872 315.38872 60760.937 60760.937 -1048.6331 -1048.6331 66000 -22757.353 -22757.353 -22919.39 -22919.39 313.47241 313.47241 60726.839 60726.839 53.935828 53.935828 Loop time of 36.9144 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.254 hours/ns, 27.090 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 | 36.76 | 36.76 | 36.76 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 0.06 Output | 5.5354e-05 | 5.5354e-05 | 5.5354e-05 | 0.0 | 0.00 Modify | 0.12214 | 0.12214 | 0.12214 | 0.0 | 0.33 Other | | 0.01046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311916 ave 311916 max 311916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311916 Ave neighs/atom = 77.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.595873542247, Press = 0.702090562271435 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22757.353 -22757.353 -22919.39 -22919.39 313.47241 313.47241 60726.839 60726.839 53.935828 53.935828 67000 -22758.69 -22758.69 -22922.238 -22922.238 316.39423 316.39423 60654.552 60654.552 1980.3803 1980.3803 Loop time of 36.9779 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.272 hours/ns, 27.043 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.822 | 36.822 | 36.822 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021788 | 0.021788 | 0.021788 | 0.0 | 0.06 Output | 4.1838e-05 | 4.1838e-05 | 4.1838e-05 | 0.0 | 0.00 Modify | 0.12324 | 0.12324 | 0.12324 | 0.0 | 0.33 Other | | 0.01052 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311900 ave 311900 max 311900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311900 Ave neighs/atom = 77.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.626852414764, Press = 0.228811832948449 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22758.69 -22758.69 -22922.238 -22922.238 316.39423 316.39423 60654.552 60654.552 1980.3803 1980.3803 68000 -22757.263 -22757.263 -22918.469 -22918.469 311.86472 311.86472 60679.03 60679.03 1537.0364 1537.0364 Loop time of 36.9585 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.266 hours/ns, 27.057 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.802 | 36.802 | 36.802 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 0.06 Output | 5.9051e-05 | 5.9051e-05 | 5.9051e-05 | 0.0 | 0.00 Modify | 0.12322 | 0.12322 | 0.12322 | 0.0 | 0.33 Other | | 0.01078 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.606620277132, Press = -0.324354098912582 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22757.263 -22757.263 -22918.469 -22918.469 311.86472 311.86472 60679.03 60679.03 1537.0364 1537.0364 69000 -22762.573 -22762.573 -22923.445 -22923.445 311.21877 311.21877 60689.611 60689.611 778.53149 778.53149 Loop time of 36.9255 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.257 hours/ns, 27.082 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 | 36.771 | 36.771 | 36.771 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021703 | 0.021703 | 0.021703 | 0.0 | 0.06 Output | 8.6071e-05 | 8.6071e-05 | 8.6071e-05 | 0.0 | 0.00 Modify | 0.12237 | 0.12237 | 0.12237 | 0.0 | 0.33 Other | | 0.01062 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311936 ave 311936 max 311936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311936 Ave neighs/atom = 77.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.565868631104, Press = -0.55006368062714 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -22762.573 -22762.573 -22923.445 -22923.445 311.21877 311.21877 60689.611 60689.611 778.53149 778.53149 70000 -22758.344 -22758.344 -22921.046 -22921.046 314.75743 314.75743 60741.668 60741.668 -490.97716 -490.97716 Loop time of 36.9203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.256 hours/ns, 27.085 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.765 | 36.765 | 36.765 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021928 | 0.021928 | 0.021928 | 0.0 | 0.06 Output | 5.1606e-05 | 5.1606e-05 | 5.1606e-05 | 0.0 | 0.00 Modify | 0.12274 | 0.12274 | 0.12274 | 0.0 | 0.33 Other | | 0.01071 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311902 ave 311902 max 311902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311902 Ave neighs/atom = 77.9755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.552373220187, Press = -0.708327621107767 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -22758.344 -22758.344 -22921.046 -22921.046 314.75743 314.75743 60741.668 60741.668 -490.97716 -490.97716 71000 -22760.497 -22760.497 -22920.696 -22920.696 309.91616 309.91616 60750.301 60750.301 -799.41382 -799.41382 Loop time of 36.9276 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.258 hours/ns, 27.080 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.773 | 36.773 | 36.773 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021893 | 0.021893 | 0.021893 | 0.0 | 0.06 Output | 5.7367e-05 | 5.7367e-05 | 5.7367e-05 | 0.0 | 0.00 Modify | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311906 ave 311906 max 311906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311906 Ave neighs/atom = 77.9765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.527400595866, Press = -0.380534592555863 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -22760.497 -22760.497 -22920.696 -22920.696 309.91616 309.91616 60750.301 60750.301 -799.41382 -799.41382 72000 -22760.741 -22760.741 -22920.997 -22920.997 310.02548 310.02548 60731.126 60731.126 -228.0469 -228.0469 Loop time of 36.9556 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.265 hours/ns, 27.060 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 | 36.803 | 36.803 | 36.803 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021537 | 0.021537 | 0.021537 | 0.0 | 0.06 Output | 5.0415e-05 | 5.0415e-05 | 5.0415e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.33 Other | | 0.01037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311902 ave 311902 max 311902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311902 Ave neighs/atom = 77.9755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.511487316484, Press = -0.187369414603711 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -22760.741 -22760.741 -22920.997 -22920.997 310.02548 310.02548 60731.126 60731.126 -228.0469 -228.0469 73000 -22757.844 -22757.844 -22920.019 -22920.019 313.73824 313.73824 60720.332 60720.332 215.35407 215.35407 Loop time of 36.8286 on 1 procs for 1000 steps with 4000 atoms Performance: 2.346 ns/day, 10.230 hours/ns, 27.153 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 | 36.676 | 36.676 | 36.676 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 0.06 Output | 5.0034e-05 | 5.0034e-05 | 5.0034e-05 | 0.0 | 0.00 Modify | 0.12069 | 0.12069 | 0.12069 | 0.0 | 0.33 Other | | 0.0104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.470695734284, Press = -0.118509579416403 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -22757.844 -22757.844 -22920.019 -22920.019 313.73824 313.73824 60720.332 60720.332 215.35407 215.35407 74000 -22763.506 -22763.506 -22924.711 -22924.711 311.86275 311.86275 60700.685 60700.685 421.83175 421.83175 Loop time of 36.958 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.266 hours/ns, 27.058 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 | 36.805 | 36.805 | 36.805 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021446 | 0.021446 | 0.021446 | 0.0 | 0.06 Output | 5.0033e-05 | 5.0033e-05 | 5.0033e-05 | 0.0 | 0.00 Modify | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.33 Other | | 0.01036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311892 ave 311892 max 311892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311892 Ave neighs/atom = 77.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.452724869481, Press = -0.101176772391231 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -22763.506 -22763.506 -22924.711 -22924.711 311.86275 311.86275 60700.685 60700.685 421.83175 421.83175 75000 -22759.441 -22759.441 -22921.769 -22921.769 314.03455 314.03455 60679.857 60679.857 1255.0249 1255.0249 Loop time of 36.9961 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.277 hours/ns, 27.030 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 | 36.843 | 36.843 | 36.843 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021508 | 0.021508 | 0.021508 | 0.0 | 0.06 Output | 4.4424e-05 | 4.4424e-05 | 4.4424e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.33 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311934 ave 311934 max 311934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311934 Ave neighs/atom = 77.9835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.457875659432, Press = -0.147376226970362 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -22759.441 -22759.441 -22921.769 -22921.769 314.03455 314.03455 60679.857 60679.857 1255.0249 1255.0249 76000 -22753.752 -22753.752 -22917.886 -22917.886 317.52687 317.52687 60703.571 60703.571 897.72082 897.72082 Loop time of 36.9982 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.277 hours/ns, 27.028 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 | 36.845 | 36.845 | 36.845 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021484 | 0.021484 | 0.021484 | 0.0 | 0.06 Output | 5.3119e-05 | 5.3119e-05 | 5.3119e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.33 Other | | 0.01031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.472748163684, Press = -0.538637395786118 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -22753.752 -22753.752 -22917.886 -22917.886 317.52687 317.52687 60703.571 60703.571 897.72082 897.72082 77000 -22759.688 -22759.688 -22920.028 -22920.028 310.18868 310.18868 60759.576 60759.576 -1063.3321 -1063.3321 Loop time of 36.9829 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.273 hours/ns, 27.040 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 | 36.83 | 36.83 | 36.83 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021546 | 0.021546 | 0.021546 | 0.0 | 0.06 Output | 5.0726e-05 | 5.0726e-05 | 5.0726e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.33 Other | | 0.01028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311906 ave 311906 max 311906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311906 Ave neighs/atom = 77.9765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.490867925815, Press = -0.829757864227177 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -22759.688 -22759.688 -22920.028 -22920.028 310.18868 310.18868 60759.576 60759.576 -1063.3321 -1063.3321 78000 -22760.14 -22760.14 -22921.115 -22921.115 311.41733 311.41733 60805.651 60805.651 -2453.8137 -2453.8137 Loop time of 36.9297 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.258 hours/ns, 27.078 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 | 36.777 | 36.777 | 36.777 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021516 | 0.021516 | 0.021516 | 0.0 | 0.06 Output | 4.3402e-05 | 4.3402e-05 | 4.3402e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.33 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311880 ave 311880 max 311880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311880 Ave neighs/atom = 77.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.489423561189, Press = -0.42368289729602 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -22760.14 -22760.14 -22921.115 -22921.115 311.41733 311.41733 60805.651 60805.651 -2453.8137 -2453.8137 79000 -22755.116 -22755.116 -22920.385 -22920.385 319.72473 319.72473 60755.307 60755.307 -809.02975 -809.02975 Loop time of 36.9364 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.260 hours/ns, 27.074 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 | 36.784 | 36.784 | 36.784 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021502 | 0.021502 | 0.021502 | 0.0 | 0.06 Output | 5.1085e-05 | 5.1085e-05 | 5.1085e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.33 Other | | 0.01031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311894 ave 311894 max 311894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311894 Ave neighs/atom = 77.9735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.477111194254, Press = 0.0663860529125444 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -22755.116 -22755.116 -22920.385 -22920.385 319.72473 319.72473 60755.307 60755.307 -809.02975 -809.02975 80000 -22756.574 -22756.574 -22918.08 -22918.08 312.44453 312.44453 60711.792 60711.792 602.70435 602.70435 Loop time of 36.9282 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.258 hours/ns, 27.080 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 | 36.775 | 36.775 | 36.775 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02154 | 0.02154 | 0.02154 | 0.0 | 0.06 Output | 4.3511e-05 | 4.3511e-05 | 4.3511e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.33 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311934 ave 311934 max 311934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311934 Ave neighs/atom = 77.9835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479997289832, Press = -0.040687796297907 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -22756.574 -22756.574 -22918.08 -22918.08 312.44453 312.44453 60711.792 60711.792 602.70435 602.70435 81000 -22758.969 -22758.969 -22920.152 -22920.152 311.8193 311.8193 60700.928 60700.928 717.96368 717.96368 Loop time of 37.016 on 1 procs for 1000 steps with 4000 atoms Performance: 2.334 ns/day, 10.282 hours/ns, 27.015 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 | 36.863 | 36.863 | 36.863 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021618 | 0.021618 | 0.021618 | 0.0 | 0.06 Output | 5.5605e-05 | 5.5605e-05 | 5.5605e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.33 Other | | 0.01026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.508296751428, Press = -0.231180659557299 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -22758.969 -22758.969 -22920.152 -22920.152 311.8193 311.8193 60700.928 60700.928 717.96368 717.96368 82000 -22756.33 -22756.33 -22919.246 -22919.246 315.17153 315.17153 60711.786 60711.786 435.97186 435.97186 Loop time of 36.9311 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.259 hours/ns, 27.077 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 | 36.778 | 36.778 | 36.778 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021408 | 0.021408 | 0.021408 | 0.0 | 0.06 Output | 5.4462e-05 | 5.4462e-05 | 5.4462e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.33 Other | | 0.01028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311920 ave 311920 max 311920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311920 Ave neighs/atom = 77.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.506537947724, Press = -0.451988944271239 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -22756.33 -22756.33 -22919.246 -22919.246 315.17153 315.17153 60711.786 60711.786 435.97186 435.97186 83000 -22759.836 -22759.836 -22918.075 -22918.075 306.12329 306.12329 60748.049 60748.049 -493.8201 -493.8201 Loop time of 36.9291 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.258 hours/ns, 27.079 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 | 36.776 | 36.776 | 36.776 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021509 | 0.021509 | 0.021509 | 0.0 | 0.06 Output | 4.4664e-05 | 4.4664e-05 | 4.4664e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.33 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.9715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.476756805726, Press = -0.583052665695775 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -22759.836 -22759.836 -22918.075 -22918.075 306.12329 306.12329 60748.049 60748.049 -493.8201 -493.8201 84000 -22759.798 -22759.798 -22919.905 -22919.905 309.73754 309.73754 60778.839 60778.839 -1528.7378 -1528.7378 Loop time of 36.9348 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.260 hours/ns, 27.075 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 | 36.782 | 36.782 | 36.782 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021557 | 0.021557 | 0.021557 | 0.0 | 0.06 Output | 5.4232e-05 | 5.4232e-05 | 5.4232e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.33 Other | | 0.01028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311876 ave 311876 max 311876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311876 Ave neighs/atom = 77.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.475558813997, Press = -0.2099502828237 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -22759.798 -22759.798 -22919.905 -22919.905 309.73754 309.73754 60778.839 60778.839 -1528.7378 -1528.7378 85000 -22755.509 -22755.509 -22918.526 -22918.526 315.36721 315.36721 60750.825 60750.825 -580.20443 -580.20443 Loop time of 36.9083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.252 hours/ns, 27.094 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 | 36.756 | 36.756 | 36.756 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 0.06 Output | 4.8822e-05 | 4.8822e-05 | 4.8822e-05 | 0.0 | 0.00 Modify | 0.12095 | 0.12095 | 0.12095 | 0.0 | 0.33 Other | | 0.01028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.9715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469473111318, Press = 0.215568744803972 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -22755.509 -22755.509 -22918.526 -22918.526 315.36721 315.36721 60750.825 60750.825 -580.20443 -580.20443 86000 -22759.306 -22759.306 -22920.811 -22920.811 312.44373 312.44373 60691.32 60691.32 937.19695 937.19695 Loop time of 36.9081 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.252 hours/ns, 27.094 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 | 36.756 | 36.756 | 36.756 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021393 | 0.021393 | 0.021393 | 0.0 | 0.06 Output | 4.3341e-05 | 4.3341e-05 | 4.3341e-05 | 0.0 | 0.00 Modify | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.33 Other | | 0.01028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311860 ave 311860 max 311860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311860 Ave neighs/atom = 77.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.480461188397, Press = 0.181112309835395 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -22759.306 -22759.306 -22920.811 -22920.811 312.44373 312.44373 60691.32 60691.32 937.19695 937.19695 87000 -22759.886 -22759.886 -22920.332 -22920.332 310.39347 310.39347 60678.33 60678.33 1346.9007 1346.9007 Loop time of 36.9657 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.268 hours/ns, 27.052 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 | 36.813 | 36.813 | 36.813 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021636 | 0.021636 | 0.021636 | 0.0 | 0.06 Output | 5.299e-05 | 5.299e-05 | 5.299e-05 | 0.0 | 0.00 Modify | 0.12087 | 0.12087 | 0.12087 | 0.0 | 0.33 Other | | 0.01026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.504684791157, Press = -0.195060343885043 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -22759.886 -22759.886 -22920.332 -22920.332 310.39347 310.39347 60678.33 60678.33 1346.9007 1346.9007 88000 -22754.096 -22754.096 -22916.726 -22916.726 314.61895 314.61895 60708.904 60708.904 892.82598 892.82598 Loop time of 36.923 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.256 hours/ns, 27.083 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 | 36.77 | 36.77 | 36.77 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.06 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.33 Other | | 0.01027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311922 ave 311922 max 311922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311922 Ave neighs/atom = 77.9805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.50827755837, Press = -0.409433325644636 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -22754.096 -22754.096 -22916.726 -22916.726 314.61895 314.61895 60708.904 60708.904 892.82598 892.82598 89000 -22758.819 -22758.819 -22921.019 -22921.019 313.78759 313.78759 60718.739 60718.739 154.9303 154.9303 Loop time of 36.8621 on 1 procs for 1000 steps with 4000 atoms Performance: 2.344 ns/day, 10.239 hours/ns, 27.128 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 | 36.709 | 36.709 | 36.709 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021463 | 0.021463 | 0.021463 | 0.0 | 0.06 Output | 5.5905e-05 | 5.5905e-05 | 5.5905e-05 | 0.0 | 0.00 Modify | 0.12088 | 0.12088 | 0.12088 | 0.0 | 0.33 Other | | 0.01027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.9785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.491554218444, Press = -0.464029424257889 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -22758.819 -22758.819 -22921.019 -22921.019 313.78759 313.78759 60718.739 60718.739 154.9303 154.9303 90000 -22765.112 -22765.112 -22922.408 -22922.408 304.29914 304.29914 60733.334 60733.334 -553.11974 -553.11974 Loop time of 36.9166 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.255 hours/ns, 27.088 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 | 36.764 | 36.764 | 36.764 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021526 | 0.021526 | 0.021526 | 0.0 | 0.06 Output | 5.0454e-05 | 5.0454e-05 | 5.0454e-05 | 0.0 | 0.00 Modify | 0.12094 | 0.12094 | 0.12094 | 0.0 | 0.33 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.9785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.475796379651, Press = -0.332864769292777 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -22765.112 -22765.112 -22922.408 -22922.408 304.29914 304.29914 60733.334 60733.334 -553.11974 -553.11974 91000 -22756.039 -22756.039 -22921.53 -22921.53 320.15463 320.15463 60767.732 60767.732 -1260.6667 -1260.6667 Loop time of 36.8466 on 1 procs for 1000 steps with 4000 atoms Performance: 2.345 ns/day, 10.235 hours/ns, 27.140 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 | 36.694 | 36.694 | 36.694 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02149 | 0.02149 | 0.02149 | 0.0 | 0.06 Output | 4.3291e-05 | 4.3291e-05 | 4.3291e-05 | 0.0 | 0.00 Modify | 0.12092 | 0.12092 | 0.12092 | 0.0 | 0.33 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459113333009, Press = -0.00888658538074952 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -22756.039 -22756.039 -22921.53 -22921.53 320.15463 320.15463 60767.732 60767.732 -1260.6667 -1260.6667 92000 -22761.803 -22761.803 -22924.088 -22924.088 313.95279 313.95279 60732.016 60732.016 -506.81956 -506.81956 Loop time of 36.8938 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.248 hours/ns, 27.105 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 | 36.741 | 36.741 | 36.741 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021485 | 0.021485 | 0.021485 | 0.0 | 0.06 Output | 5.2468e-05 | 5.2468e-05 | 5.2468e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.33 Other | | 0.01027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311894 ave 311894 max 311894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311894 Ave neighs/atom = 77.9735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455605890246, Press = 0.483649288745586 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -22761.803 -22761.803 -22924.088 -22924.088 313.95279 313.95279 60732.016 60732.016 -506.81956 -506.81956 93000 -22758.2 -22758.2 -22922.765 -22922.765 318.3617 318.3617 60680.64 60680.64 1144.2891 1144.2891 Loop time of 36.9018 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.250 hours/ns, 27.099 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 | 36.749 | 36.749 | 36.749 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02152 | 0.02152 | 0.02152 | 0.0 | 0.06 Output | 4.3241e-05 | 4.3241e-05 | 4.3241e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.33 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311918 ave 311918 max 311918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311918 Ave neighs/atom = 77.9795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454720792965, Press = 0.126451671163635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -22758.2 -22758.2 -22922.765 -22922.765 318.3617 318.3617 60680.64 60680.64 1144.2891 1144.2891 94000 -22757.989 -22757.989 -22920.375 -22920.375 314.14522 314.14522 60693.234 60693.234 869.88583 869.88583 Loop time of 36.9388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.261 hours/ns, 27.072 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 | 36.786 | 36.786 | 36.786 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 0.06 Output | 5.4212e-05 | 5.4212e-05 | 5.4212e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.33 Other | | 0.01031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311916 ave 311916 max 311916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311916 Ave neighs/atom = 77.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.428929934402, Press = -0.371119246506123 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -22757.989 -22757.989 -22920.375 -22920.375 314.14522 314.14522 60693.234 60693.234 869.88583 869.88583 95000 -22763.039 -22763.039 -22922.514 -22922.514 308.5163 308.5163 60709.547 60709.547 258.05638 258.05638 Loop time of 36.8866 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.246 hours/ns, 27.110 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 | 36.734 | 36.734 | 36.734 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021468 | 0.021468 | 0.021468 | 0.0 | 0.06 Output | 5.3561e-05 | 5.3561e-05 | 5.3561e-05 | 0.0 | 0.00 Modify | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.33 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311902 ave 311902 max 311902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311902 Ave neighs/atom = 77.9755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410788385518, Press = -0.494132589707044 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -22763.039 -22763.039 -22922.514 -22922.514 308.5163 308.5163 60709.547 60709.547 258.05638 258.05638 96000 -22755.797 -22755.797 -22918.426 -22918.426 314.61634 314.61634 60748.754 60748.754 -512.71829 -512.71829 Loop time of 36.949 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.264 hours/ns, 27.064 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 | 36.796 | 36.796 | 36.796 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021511 | 0.021511 | 0.021511 | 0.0 | 0.06 Output | 4.3021e-05 | 4.3021e-05 | 4.3021e-05 | 0.0 | 0.00 Modify | 0.12093 | 0.12093 | 0.12093 | 0.0 | 0.33 Other | | 0.01028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311868 ave 311868 max 311868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311868 Ave neighs/atom = 77.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401963372955, Press = -0.390542765405628 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -22755.797 -22755.797 -22918.426 -22918.426 314.61634 314.61634 60748.754 60748.754 -512.71829 -512.71829 97000 -22762.618 -22762.618 -22923.073 -22923.073 310.41126 310.41126 60740.816 60740.816 -631.89372 -631.89372 Loop time of 36.9324 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.259 hours/ns, 27.077 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 | 36.78 | 36.78 | 36.78 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.06 Output | 5.2619e-05 | 5.2619e-05 | 5.2619e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.33 Other | | 0.01026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311896 ave 311896 max 311896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311896 Ave neighs/atom = 77.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394583174238, Press = -0.246162796406108 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -22762.618 -22762.618 -22923.073 -22923.073 310.41126 310.41126 60740.816 60740.816 -631.89372 -631.89372 98000 -22758.931 -22758.931 -22919.044 -22919.044 309.75019 309.75019 60751.393 60751.393 -767.59641 -767.59641 Loop time of 36.9178 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.255 hours/ns, 27.087 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 | 36.765 | 36.765 | 36.765 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021543 | 0.021543 | 0.021543 | 0.0 | 0.06 Output | 4.5356e-05 | 4.5356e-05 | 4.5356e-05 | 0.0 | 0.00 Modify | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.33 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391084267363, Press = -0.0831323173573604 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -22758.931 -22758.931 -22919.044 -22919.044 309.75019 309.75019 60751.393 60751.393 -767.59641 -767.59641 99000 -22760.592 -22760.592 -22920.609 -22920.609 309.5641 309.5641 60727.082 60727.082 -122.78341 -122.78341 Loop time of 36.8843 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.246 hours/ns, 27.112 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 | 36.732 | 36.732 | 36.732 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021455 | 0.021455 | 0.021455 | 0.0 | 0.06 Output | 4.3932e-05 | 4.3932e-05 | 4.3932e-05 | 0.0 | 0.00 Modify | 0.12083 | 0.12083 | 0.12083 | 0.0 | 0.33 Other | | 0.01028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311878 ave 311878 max 311878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311878 Ave neighs/atom = 77.9695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.373959356092, Press = 0.276648878575409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -22760.592 -22760.592 -22920.609 -22920.609 309.5641 309.5641 60727.082 60727.082 -122.78341 -122.78341 100000 -22763.471 -22763.471 -22922.898 -22922.898 308.42327 308.42327 60653.685 60653.685 1898.7908 1898.7908 Loop time of 36.891 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.247 hours/ns, 27.107 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 | 36.738 | 36.738 | 36.738 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021465 | 0.021465 | 0.021465 | 0.0 | 0.06 Output | 5.2859e-05 | 5.2859e-05 | 5.2859e-05 | 0.0 | 0.00 Modify | 0.12082 | 0.12082 | 0.12082 | 0.0 | 0.33 Other | | 0.01028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311926 ave 311926 max 311926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311926 Ave neighs/atom = 77.9815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.362418098647, Press = 0.310735392903853 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -22763.471 -22763.471 -22922.898 -22922.898 308.42327 308.42327 60653.685 60653.685 1898.7908 1898.7908 101000 -22761.802 -22761.802 -22921.346 -22921.346 308.6498 308.6498 60686.031 60686.031 1061.2316 1061.2316 Loop time of 36.9182 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.255 hours/ns, 27.087 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 | 36.765 | 36.765 | 36.765 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021515 | 0.021515 | 0.021515 | 0.0 | 0.06 Output | 4.4965e-05 | 4.4965e-05 | 4.4965e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.33 Other | | 0.01026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.9785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.353482435562, Press = -0.231379906815137 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -22761.802 -22761.802 -22921.346 -22921.346 308.6498 308.6498 60686.031 60686.031 1061.2316 1061.2316 102000 -22758.039 -22758.039 -22919.096 -22919.096 311.57651 311.57651 60717.536 60717.536 245.59682 245.59682 Loop time of 36.861 on 1 procs for 1000 steps with 4000 atoms Performance: 2.344 ns/day, 10.239 hours/ns, 27.129 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 | 36.708 | 36.708 | 36.708 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0215 | 0.0215 | 0.0215 | 0.0 | 0.06 Output | 5.4392e-05 | 5.4392e-05 | 5.4392e-05 | 0.0 | 0.00 Modify | 0.12093 | 0.12093 | 0.12093 | 0.0 | 0.33 Other | | 0.01025 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359597699301, Press = -0.311320748262284 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -22758.039 -22758.039 -22919.096 -22919.096 311.57651 311.57651 60717.536 60717.536 245.59682 245.59682 103000 -22762.623 -22762.623 -22921.618 -22921.618 307.58642 307.58642 60720.037 60720.037 -50.344005 -50.344005 Loop time of 36.8875 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.247 hours/ns, 27.109 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 | 36.735 | 36.735 | 36.735 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021585 | 0.021585 | 0.021585 | 0.0 | 0.06 Output | 4.8942e-05 | 4.8942e-05 | 4.8942e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.33 Other | | 0.01028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311904 ave 311904 max 311904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311904 Ave neighs/atom = 77.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.343877865996, Press = -0.229775495673031 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -22762.623 -22762.623 -22921.618 -22921.618 307.58642 307.58642 60720.037 60720.037 -50.344005 -50.344005 104000 -22761.16 -22761.16 -22922.523 -22922.523 312.16644 312.16644 60766.499 60766.499 -1431.182 -1431.182 Loop time of 36.9001 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.250 hours/ns, 27.100 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 | 36.747 | 36.747 | 36.747 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021448 | 0.021448 | 0.021448 | 0.0 | 0.06 Output | 4.258e-05 | 4.258e-05 | 4.258e-05 | 0.0 | 0.00 Modify | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.33 Other | | 0.01028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311896 ave 311896 max 311896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311896 Ave neighs/atom = 77.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.331685815598, Press = -0.341969300063596 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -22761.16 -22761.16 -22922.523 -22922.523 312.16644 312.16644 60766.499 60766.499 -1431.182 -1431.182 105000 -22758.05 -22758.05 -22918.957 -22918.957 311.28394 311.28394 60782.31 60782.31 -1587.4994 -1587.4994 Loop time of 36.9495 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.264 hours/ns, 27.064 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 | 36.797 | 36.797 | 36.797 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021558 | 0.021558 | 0.021558 | 0.0 | 0.06 Output | 5.2679e-05 | 5.2679e-05 | 5.2679e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.33 Other | | 0.01027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311900 ave 311900 max 311900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311900 Ave neighs/atom = 77.975 Neighbor list builds = 0 Dangerous builds = 0 60724.9690596623 LAMMPS calculation completed