LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716) create_atoms CPU = 0.005 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_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 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 193.423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.729 hours/ns, 5.170 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.46 | 192.46 | 192.46 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15675 | 0.15675 | 0.15675 | 0.0 | 0.08 Output | 0.00025444 | 0.00025444 | 0.00025444 | 0.0 | 0.00 Modify | 0.70888 | 0.70888 | 0.70888 | 0.0 | 0.37 Other | | 0.09985 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 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 200.713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.754 hours/ns, 4.982 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.77 | 199.77 | 199.77 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.08 Output | 0.00021881 | 0.00021881 | 0.00021881 | 0.0 | 0.00 Modify | 0.68966 | 0.68966 | 0.68966 | 0.0 | 0.34 Other | | 0.09897 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311816.0 ave 311816 max 311816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311816 Ave neighs/atom = 77.954000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 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 200.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.580 hours/ns, 4.998 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.15 | 199.15 | 199.15 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.08 Output | 0.00021669 | 0.00021669 | 0.00021669 | 0.0 | 0.00 Modify | 0.6859 | 0.6859 | 0.6859 | 0.0 | 0.34 Other | | 0.09805 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311854.0 ave 311854 max 311854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311854 Ave neighs/atom = 77.963500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 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 199.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.488 hours/ns, 5.006 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.82 | 198.82 | 198.82 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.07 Output | 0.00020969 | 0.00020969 | 0.00020969 | 0.0 | 0.00 Modify | 0.68283 | 0.68283 | 0.68283 | 0.0 | 0.34 Other | | 0.09937 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886.0 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.971500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 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 200.528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.702 hours/ns, 4.987 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.59 | 199.59 | 199.59 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14985 | 0.14985 | 0.14985 | 0.0 | 0.07 Output | 0.00017725 | 0.00017725 | 0.00017725 | 0.0 | 0.00 Modify | 0.68745 | 0.68745 | 0.68745 | 0.0 | 0.34 Other | | 0.09961 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311866.0 ave 311866 max 311866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311866 Ave neighs/atom = 77.966500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 329.161666702965, Press = -235.407294234951 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 197.423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.840 hours/ns, 5.065 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.48 | 196.48 | 196.48 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.08 Output | 0.00022892 | 0.00022892 | 0.00022892 | 0.0 | 0.00 Modify | 0.69642 | 0.69642 | 0.69642 | 0.0 | 0.35 Other | | 0.09743 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311894.0 ave 311894 max 311894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311894 Ave neighs/atom = 77.973500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755147971579, Press = 37.5410560246573 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 196.888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.691 hours/ns, 5.079 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.95 | 195.95 | 195.95 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14835 | 0.14835 | 0.14835 | 0.0 | 0.08 Output | 0.00018318 | 0.00018318 | 0.00018318 | 0.0 | 0.00 Modify | 0.69409 | 0.69409 | 0.69409 | 0.0 | 0.35 Other | | 0.09799 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311890.0 ave 311890 max 311890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311890 Ave neighs/atom = 77.972500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696007125688, Press = -17.3467458582328 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 196.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.516 hours/ns, 5.095 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.32 | 195.32 | 195.32 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14961 | 0.14961 | 0.14961 | 0.0 | 0.08 Output | 0.0002344 | 0.0002344 | 0.0002344 | 0.0 | 0.00 Modify | 0.68887 | 0.68887 | 0.68887 | 0.0 | 0.35 Other | | 0.09725 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311876.0 ave 311876 max 311876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311876 Ave neighs/atom = 77.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879316245136, Press = -3.99873660540177 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 196.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.638 hours/ns, 5.084 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.76 | 195.76 | 195.76 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14858 | 0.14858 | 0.14858 | 0.0 | 0.08 Output | 0.00017955 | 0.00017955 | 0.00017955 | 0.0 | 0.00 Modify | 0.69367 | 0.69367 | 0.69367 | 0.0 | 0.35 Other | | 0.09774 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311864.0 ave 311864 max 311864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311864 Ave neighs/atom = 77.966000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.371313427892, Press = 4.21038953145569 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 197.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.956 hours/ns, 5.055 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.9 | 196.9 | 196.9 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.08 Output | 0.00022229 | 0.00022229 | 0.00022229 | 0.0 | 0.00 Modify | 0.69394 | 0.69394 | 0.69394 | 0.0 | 0.35 Other | | 0.09759 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311840.0 ave 311840 max 311840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311840 Ave neighs/atom = 77.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.512096821263, Press = -4.3816896217776 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 200.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.623 hours/ns, 4.994 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.28 | 199.28 | 199.28 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.07 Output | 0.00017807 | 0.00017807 | 0.00017807 | 0.0 | 0.00 Modify | 0.71088 | 0.71088 | 0.71088 | 0.0 | 0.36 Other | | 0.09836 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311844.0 ave 311844 max 311844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311844 Ave neighs/atom = 77.961000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.866920877962, Press = -0.25746589997462 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 197.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.793 hours/ns, 5.070 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.31 | 196.31 | 196.31 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.08 Output | 0.00017839 | 0.00017839 | 0.00017839 | 0.0 | 0.00 Modify | 0.69538 | 0.69538 | 0.69538 | 0.0 | 0.35 Other | | 0.09729 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311780.0 ave 311780 max 311780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311780 Ave neighs/atom = 77.945000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.899391912375, Press = 1.90529743889281 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 203.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.563 hours/ns, 4.911 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.65 | 202.65 | 202.65 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15265 | 0.15265 | 0.15265 | 0.0 | 0.07 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.725 | 0.725 | 0.725 | 0.0 | 0.36 Other | | 0.0996 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888.0 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.884879383068, Press = -7.37533809928613 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 198.172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.048 hours/ns, 5.046 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.22 | 197.22 | 197.22 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15027 | 0.15027 | 0.15027 | 0.0 | 0.08 Output | 0.00022429 | 0.00022429 | 0.00022429 | 0.0 | 0.00 Modify | 0.69976 | 0.69976 | 0.69976 | 0.0 | 0.35 Other | | 0.09835 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311874.0 ave 311874 max 311874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311874 Ave neighs/atom = 77.968500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.774723503497, Press = 3.94882564775317 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 198.984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.273 hours/ns, 5.026 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.03 | 198.03 | 198.03 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.08 Output | 0.00043937 | 0.00043937 | 0.00043937 | 0.0 | 0.00 Modify | 0.70466 | 0.70466 | 0.70466 | 0.0 | 0.35 Other | | 0.09763 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311864.0 ave 311864 max 311864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311864 Ave neighs/atom = 77.966000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.632286911538, Press = 0.349556362593973 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 197.219 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.783 hours/ns, 5.071 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.27 | 196.27 | 196.27 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1496 | 0.1496 | 0.1496 | 0.0 | 0.08 Output | 0.00017918 | 0.00017918 | 0.00017918 | 0.0 | 0.00 Modify | 0.69851 | 0.69851 | 0.69851 | 0.0 | 0.35 Other | | 0.09842 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888.0 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.540775233583, Press = -1.9603080943045 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 197.184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.773 hours/ns, 5.071 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.24 | 196.24 | 196.24 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14787 | 0.14787 | 0.14787 | 0.0 | 0.07 Output | 0.0001788 | 0.0001788 | 0.0001788 | 0.0 | 0.00 Modify | 0.69531 | 0.69531 | 0.69531 | 0.0 | 0.35 Other | | 0.09805 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311846.0 ave 311846 max 311846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311846 Ave neighs/atom = 77.961500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.503941184555, Press = 3.56901078348886 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 198.951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.264 hours/ns, 5.026 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198 | 198 | 198 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.08 Output | 0.00018318 | 0.00018318 | 0.00018318 | 0.0 | 0.00 Modify | 0.70482 | 0.70482 | 0.70482 | 0.0 | 0.35 Other | | 0.0992 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311892.0 ave 311892 max 311892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311892 Ave neighs/atom = 77.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.594913672312, Press = -1.90826830781379 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 199.677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.466 hours/ns, 5.008 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.72 | 198.72 | 198.72 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15071 | 0.15071 | 0.15071 | 0.0 | 0.08 Output | 0.00017711 | 0.00017711 | 0.00017711 | 0.0 | 0.00 Modify | 0.70731 | 0.70731 | 0.70731 | 0.0 | 0.35 Other | | 0.09863 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311854.0 ave 311854 max 311854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311854 Ave neighs/atom = 77.963500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.676243493972, Press = -0.892254855501107 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 200.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.742 hours/ns, 4.983 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.7 | 199.7 | 199.7 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.08 Output | 0.00018827 | 0.00018827 | 0.00018827 | 0.0 | 0.00 Modify | 0.71545 | 0.71545 | 0.71545 | 0.0 | 0.36 Other | | 0.09956 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311834.0 ave 311834 max 311834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311834 Ave neighs/atom = 77.958500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.575634069453, Press = 1.38428816160507 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 197.941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 54.984 hours/ns, 5.052 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.99 | 196.99 | 196.99 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14837 | 0.14837 | 0.14837 | 0.0 | 0.07 Output | 0.0001805 | 0.0001805 | 0.0001805 | 0.0 | 0.00 Modify | 0.70017 | 0.70017 | 0.70017 | 0.0 | 0.35 Other | | 0.09791 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886.0 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.971500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.596750828551, Press = -1.07023137124657 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 199.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.495 hours/ns, 5.005 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.83 | 198.83 | 198.83 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14974 | 0.14974 | 0.14974 | 0.0 | 0.07 Output | 0.00018068 | 0.00018068 | 0.00018068 | 0.0 | 0.00 Modify | 0.7048 | 0.7048 | 0.7048 | 0.0 | 0.35 Other | | 0.0997 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311816.0 ave 311816 max 311816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311816 Ave neighs/atom = 77.954000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.577558604852, Press = 0.0751802369693108 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 198.659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.183 hours/ns, 5.034 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.71 | 197.71 | 197.71 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14929 | 0.14929 | 0.14929 | 0.0 | 0.08 Output | 0.00022598 | 0.00022598 | 0.00022598 | 0.0 | 0.00 Modify | 0.70145 | 0.70145 | 0.70145 | 0.0 | 0.35 Other | | 0.09881 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311854.0 ave 311854 max 311854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311854 Ave neighs/atom = 77.963500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.554605791678, Press = 0.10638382667508 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 198.572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.159 hours/ns, 5.036 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.62 | 197.62 | 197.62 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.08 Output | 0.00018189 | 0.00018189 | 0.00018189 | 0.0 | 0.00 Modify | 0.70204 | 0.70204 | 0.70204 | 0.0 | 0.35 Other | | 0.09849 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311882.0 ave 311882 max 311882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311882 Ave neighs/atom = 77.970500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.445187879651, Press = -1.62072555661982 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 199.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.415 hours/ns, 5.013 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.53 | 198.53 | 198.53 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.08 Output | 0.00017957 | 0.00017957 | 0.00017957 | 0.0 | 0.00 Modify | 0.7092 | 0.7092 | 0.7092 | 0.0 | 0.36 Other | | 0.0978 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311814.0 ave 311814 max 311814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311814 Ave neighs/atom = 77.953500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362769853503, Press = 2.37155719827953 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 200.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.585 hours/ns, 4.997 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.15 | 199.15 | 199.15 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15036 | 0.15036 | 0.15036 | 0.0 | 0.08 Output | 0.00017949 | 0.00017949 | 0.00017949 | 0.0 | 0.00 Modify | 0.7088 | 0.7088 | 0.7088 | 0.0 | 0.35 Other | | 0.09966 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311878.0 ave 311878 max 311878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311878 Ave neighs/atom = 77.969500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.324521472906, Press = -1.97622197846222 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 200.532 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.703 hours/ns, 4.987 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.56 | 199.56 | 199.56 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1516 | 0.1516 | 0.1516 | 0.0 | 0.08 Output | 0.00017804 | 0.00017804 | 0.00017804 | 0.0 | 0.00 Modify | 0.71716 | 0.71716 | 0.71716 | 0.0 | 0.36 Other | | 0.09921 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311910.0 ave 311910 max 311910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311910 Ave neighs/atom = 77.977500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.320044348124, Press = -0.223824617136457 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 : 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 -22733.599 -22733.599 -22908.431 -22908.431 338.22464 338.22464 60815.245 60815.245 -1462.9745 -1462.9745 28000 -22737.763 -22737.763 -22911.2 -22911.2 335.52567 335.52567 60740.686 60740.686 567.66308 567.66308 Loop time of 204.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.681 hours/ns, 4.901 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.07 | 203.07 | 203.07 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15435 | 0.15435 | 0.15435 | 0.0 | 0.08 Output | 0.00017754 | 0.00017754 | 0.00017754 | 0.0 | 0.00 Modify | 0.72615 | 0.72615 | 0.72615 | 0.0 | 0.36 Other | | 0.09948 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311836.0 ave 311836 max 311836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311836 Ave neighs/atom = 77.959000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.309264662066, Press = 0.644919404890002 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 -22737.763 -22737.763 -22911.2 -22911.2 335.52567 335.52567 60740.686 60740.686 567.66308 567.66308 29000 -22744.041 -22744.041 -22914.694 -22914.694 330.14017 330.14017 60754.716 60754.716 -215.73837 -215.73837 Loop time of 203.445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.513 hours/ns, 4.915 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.47 | 202.47 | 202.47 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15321 | 0.15321 | 0.15321 | 0.0 | 0.08 Output | 0.000252 | 0.000252 | 0.000252 | 0.0 | 0.00 Modify | 0.72271 | 0.72271 | 0.72271 | 0.0 | 0.36 Other | | 0.09906 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311854.0 ave 311854 max 311854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311854 Ave neighs/atom = 77.963500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.293918286775, Press = -0.777835519335499 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 Eng 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 201.891 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.081 hours/ns, 4.953 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.9 | 200.9 | 200.9 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15827 | 0.15827 | 0.15827 | 0.0 | 0.08 Output | 0.00029245 | 0.00029245 | 0.00029245 | 0.0 | 0.00 Modify | 0.72992 | 0.72992 | 0.72992 | 0.0 | 0.36 Other | | 0.09952 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886.0 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.971500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.634293027107, Press = 1.05590213261896 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 197.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.879 hours/ns, 5.062 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.6 | 196.6 | 196.6 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15502 | 0.15502 | 0.15502 | 0.0 | 0.08 Output | 0.00017755 | 0.00017755 | 0.00017755 | 0.0 | 0.00 Modify | 0.70705 | 0.70705 | 0.70705 | 0.0 | 0.36 Other | | 0.09955 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311920.0 ave 311920 max 311920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311920 Ave neighs/atom = 77.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.669088923457, Press = -0.69363650157398 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 195.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.281 hours/ns, 5.117 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.46 | 194.46 | 194.46 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.08 Output | 0.00017863 | 0.00017863 | 0.00017863 | 0.0 | 0.00 Modify | 0.69854 | 0.69854 | 0.69854 | 0.0 | 0.36 Other | | 0.09793 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.703380608618, Press = -1.23351241121302 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 196.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.710 hours/ns, 5.077 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196 | 196 | 196 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15348 | 0.15348 | 0.15348 | 0.0 | 0.08 Output | 0.00018021 | 0.00018021 | 0.00018021 | 0.0 | 0.00 Modify | 0.70143 | 0.70143 | 0.70143 | 0.0 | 0.36 Other | | 0.097 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311890.0 ave 311890 max 311890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311890 Ave neighs/atom = 77.972500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.687872249139, Press = -1.24528653742253 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 194.333 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.981 hours/ns, 5.146 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.4 | 193.4 | 193.4 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15178 | 0.15178 | 0.15178 | 0.0 | 0.08 Output | 0.00017772 | 0.00017772 | 0.00017772 | 0.0 | 0.00 Modify | 0.68866 | 0.68866 | 0.68866 | 0.0 | 0.35 Other | | 0.09598 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311898.0 ave 311898 max 311898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311898 Ave neighs/atom = 77.974500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.685778740116, Press = -0.671093477525159 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 197.628 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.897 hours/ns, 5.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.67 | 196.67 | 196.67 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15444 | 0.15444 | 0.15444 | 0.0 | 0.08 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.70685 | 0.70685 | 0.70685 | 0.0 | 0.36 Other | | 0.09765 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311902.0 ave 311902 max 311902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311902 Ave neighs/atom = 77.975500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.738494190294, Press = 1.57284383705643 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 196.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.656 hours/ns, 5.082 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.81 | 195.81 | 195.81 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15235 | 0.15235 | 0.15235 | 0.0 | 0.08 Output | 0.00017771 | 0.00017771 | 0.00017771 | 0.0 | 0.00 Modify | 0.70121 | 0.70121 | 0.70121 | 0.0 | 0.36 Other | | 0.09695 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.746205703378, Press = 1.23972728254562 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 195.339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.261 hours/ns, 5.119 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.4 | 194.4 | 194.4 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15144 | 0.15144 | 0.15144 | 0.0 | 0.08 Output | 0.00017839 | 0.00017839 | 0.00017839 | 0.0 | 0.00 Modify | 0.69366 | 0.69366 | 0.69366 | 0.0 | 0.36 Other | | 0.09678 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311890.0 ave 311890 max 311890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311890 Ave neighs/atom = 77.972500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.757970476719, Press = -0.140861467550941 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 192.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.427 hours/ns, 5.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.41 | 191.41 | 191.41 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.08 Output | 0.00017654 | 0.00017654 | 0.00017654 | 0.0 | 0.00 Modify | 0.68023 | 0.68023 | 0.68023 | 0.0 | 0.35 Other | | 0.0954 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912.0 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.707075264107, Press = -0.710103252239072 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 197.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.917 hours/ns, 5.058 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.74 | 196.74 | 196.74 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15457 | 0.15457 | 0.15457 | 0.0 | 0.08 Output | 0.00021583 | 0.00021583 | 0.00021583 | 0.0 | 0.00 Modify | 0.7084 | 0.7084 | 0.7084 | 0.0 | 0.36 Other | | 0.09803 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886.0 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.971500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.658060327423, Press = -1.10014392698454 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 192.735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.537 hours/ns, 5.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.8 | 191.8 | 191.8 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.08 Output | 0.00017556 | 0.00017556 | 0.00017556 | 0.0 | 0.00 Modify | 0.68349 | 0.68349 | 0.68349 | 0.0 | 0.35 Other | | 0.0963 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311906.0 ave 311906 max 311906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311906 Ave neighs/atom = 77.976500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.597853977369, Press = -0.00313782315383722 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 196.152 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.487 hours/ns, 5.098 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.2 | 195.2 | 195.2 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15415 | 0.15415 | 0.15415 | 0.0 | 0.08 Output | 0.001491 | 0.001491 | 0.001491 | 0.0 | 0.00 Modify | 0.69695 | 0.69695 | 0.69695 | 0.0 | 0.36 Other | | 0.09617 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311920.0 ave 311920 max 311920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311920 Ave neighs/atom = 77.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.551066519048, Press = 1.09716543940202 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 195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.167 hours/ns, 5.128 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.06 | 194.06 | 194.06 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.08 Output | 0.00023058 | 0.00023058 | 0.00023058 | 0.0 | 0.00 Modify | 0.69187 | 0.69187 | 0.69187 | 0.0 | 0.35 Other | | 0.0964 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908.0 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.546612435625, Press = 0.535268898596175 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 195.838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.399 hours/ns, 5.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.89 | 194.89 | 194.89 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15253 | 0.15253 | 0.15253 | 0.0 | 0.08 Output | 0.0001746 | 0.0001746 | 0.0001746 | 0.0 | 0.00 Modify | 0.69821 | 0.69821 | 0.69821 | 0.0 | 0.36 Other | | 0.09646 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954.0 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.480845183323, Press = -0.412645752040701 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 194.462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.017 hours/ns, 5.142 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.53 | 193.53 | 193.53 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15236 | 0.15236 | 0.15236 | 0.0 | 0.08 Output | 0.00017821 | 0.00017821 | 0.00017821 | 0.0 | 0.00 Modify | 0.6875 | 0.6875 | 0.6875 | 0.0 | 0.35 Other | | 0.0963 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469129847978, Press = -1.01302256590099 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 194.248 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.958 hours/ns, 5.148 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.31 | 193.31 | 193.31 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.08 Output | 0.00018431 | 0.00018431 | 0.00018431 | 0.0 | 0.00 Modify | 0.68945 | 0.68945 | 0.68945 | 0.0 | 0.35 Other | | 0.09785 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912.0 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.470036460864, Press = -0.733789443103922 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 194.826 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.118 hours/ns, 5.133 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.88 | 193.88 | 193.88 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.08 Output | 0.00017692 | 0.00017692 | 0.00017692 | 0.0 | 0.00 Modify | 0.69388 | 0.69388 | 0.69388 | 0.0 | 0.36 Other | | 0.09703 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311910.0 ave 311910 max 311910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311910 Ave neighs/atom = 77.977500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.457399367149, Press = -0.202862914569596 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 194.453 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.015 hours/ns, 5.143 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.52 | 193.52 | 193.52 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15226 | 0.15226 | 0.15226 | 0.0 | 0.08 Output | 0.00017765 | 0.00017765 | 0.00017765 | 0.0 | 0.00 Modify | 0.6874 | 0.6874 | 0.6874 | 0.0 | 0.35 Other | | 0.09659 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311898.0 ave 311898 max 311898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311898 Ave neighs/atom = 77.974500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.496832307074, Press = -0.185218709275572 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 197.967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 54.991 hours/ns, 5.051 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.01 | 197.01 | 197.01 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15384 | 0.15384 | 0.15384 | 0.0 | 0.08 Output | 0.00017526 | 0.00017526 | 0.00017526 | 0.0 | 0.00 Modify | 0.70956 | 0.70956 | 0.70956 | 0.0 | 0.36 Other | | 0.09721 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912.0 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.494404416907, Press = -0.00236010750883189 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 199.829 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.508 hours/ns, 5.004 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.86 | 198.86 | 198.86 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15519 | 0.15519 | 0.15519 | 0.0 | 0.08 Output | 0.00017437 | 0.00017437 | 0.00017437 | 0.0 | 0.00 Modify | 0.71602 | 0.71602 | 0.71602 | 0.0 | 0.36 Other | | 0.09873 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311892.0 ave 311892 max 311892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311892 Ave neighs/atom = 77.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.501253609508, Press = 0.385641625925688 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 195.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.383 hours/ns, 5.108 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.83 | 194.83 | 194.83 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.08 Output | 0.00022566 | 0.00022566 | 0.00022566 | 0.0 | 0.00 Modify | 0.69674 | 0.69674 | 0.69674 | 0.0 | 0.36 Other | | 0.09806 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311922.0 ave 311922 max 311922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311922 Ave neighs/atom = 77.980500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.535507053605, Press = -0.828866066238075 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 195.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.192 hours/ns, 5.126 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.15 | 194.15 | 194.15 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15274 | 0.15274 | 0.15274 | 0.0 | 0.08 Output | 0.00017767 | 0.00017767 | 0.00017767 | 0.0 | 0.00 Modify | 0.69522 | 0.69522 | 0.69522 | 0.0 | 0.36 Other | | 0.09731 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.524165779508, Press = -1.01104616742516 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 194.347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.985 hours/ns, 5.145 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.41 | 193.41 | 193.41 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15139 | 0.15139 | 0.15139 | 0.0 | 0.08 Output | 0.00017802 | 0.00017802 | 0.00017802 | 0.0 | 0.00 Modify | 0.69213 | 0.69213 | 0.69213 | 0.0 | 0.36 Other | | 0.09686 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311900.0 ave 311900 max 311900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311900 Ave neighs/atom = 77.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.530886133027, Press = -0.723908438939206 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 193.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.845 hours/ns, 5.159 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.91 | 192.91 | 192.91 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.08 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.68714 | 0.68714 | 0.68714 | 0.0 | 0.35 Other | | 0.09647 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311916.0 ave 311916 max 311916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311916 Ave neighs/atom = 77.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.564313246401, Press = -0.0199909783629987 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 196.535 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.593 hours/ns, 5.088 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.59 | 195.59 | 195.59 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15219 | 0.15219 | 0.15219 | 0.0 | 0.08 Output | 0.0002337 | 0.0002337 | 0.0002337 | 0.0 | 0.00 Modify | 0.69761 | 0.69761 | 0.69761 | 0.0 | 0.35 Other | | 0.09732 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311906.0 ave 311906 max 311906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311906 Ave neighs/atom = 77.976500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.567309740498, Press = 0.191529709847096 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 195.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.364 hours/ns, 5.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.77 | 194.77 | 194.77 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15274 | 0.15274 | 0.15274 | 0.0 | 0.08 Output | 0.0002246 | 0.0002246 | 0.0002246 | 0.0 | 0.00 Modify | 0.69652 | 0.69652 | 0.69652 | 0.0 | 0.36 Other | | 0.09617 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888.0 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.560828986281, Press = -0.315658296331286 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 195.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.425 hours/ns, 5.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.98 | 194.98 | 194.98 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15427 | 0.15427 | 0.15427 | 0.0 | 0.08 Output | 0.00022096 | 0.00022096 | 0.00022096 | 0.0 | 0.00 Modify | 0.69982 | 0.69982 | 0.69982 | 0.0 | 0.36 Other | | 0.09761 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311916.0 ave 311916 max 311916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311916 Ave neighs/atom = 77.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.517917630917, Press = -0.379208344456823 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 194.992 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.164 hours/ns, 5.128 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.05 | 194.05 | 194.05 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15227 | 0.15227 | 0.15227 | 0.0 | 0.08 Output | 0.00017711 | 0.00017711 | 0.00017711 | 0.0 | 0.00 Modify | 0.69053 | 0.69053 | 0.69053 | 0.0 | 0.35 Other | | 0.09629 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311920.0 ave 311920 max 311920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311920 Ave neighs/atom = 77.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.520665211926, Press = -0.54736389201225 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 196.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.477 hours/ns, 5.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.17 | 195.17 | 195.17 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15363 | 0.15363 | 0.15363 | 0.0 | 0.08 Output | 0.0002167 | 0.0002167 | 0.0002167 | 0.0 | 0.00 Modify | 0.69737 | 0.69737 | 0.69737 | 0.0 | 0.36 Other | | 0.09638 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311892.0 ave 311892 max 311892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311892 Ave neighs/atom = 77.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.560521299023, Press = -0.54915876577573 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 196.911 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.697 hours/ns, 5.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.95 | 195.95 | 195.95 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15406 | 0.15406 | 0.15406 | 0.0 | 0.08 Output | 0.00017205 | 0.00017205 | 0.00017205 | 0.0 | 0.00 Modify | 0.70546 | 0.70546 | 0.70546 | 0.0 | 0.36 Other | | 0.09716 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311932.0 ave 311932 max 311932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311932 Ave neighs/atom = 77.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.566663418564, Press = -0.201151526201366 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 196.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.494 hours/ns, 5.097 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.23 | 195.23 | 195.23 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.08 Output | 0.00017788 | 0.00017788 | 0.00017788 | 0.0 | 0.00 Modify | 0.69665 | 0.69665 | 0.69665 | 0.0 | 0.36 Other | | 0.09626 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311896.0 ave 311896 max 311896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311896 Ave neighs/atom = 77.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.603317630405, Press = 0.406321558732801 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 199.029 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.286 hours/ns, 5.024 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.06 | 198.06 | 198.06 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15548 | 0.15548 | 0.15548 | 0.0 | 0.08 Output | 0.0001773 | 0.0001773 | 0.0001773 | 0.0 | 0.00 Modify | 0.71425 | 0.71425 | 0.71425 | 0.0 | 0.36 Other | | 0.09729 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888.0 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.601973490445, Press = 0.434790102303902 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 197.624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.896 hours/ns, 5.060 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.67 | 196.67 | 196.67 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15489 | 0.15489 | 0.15489 | 0.0 | 0.08 Output | 0.00017656 | 0.00017656 | 0.00017656 | 0.0 | 0.00 Modify | 0.70644 | 0.70644 | 0.70644 | 0.0 | 0.36 Other | | 0.09715 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311916.0 ave 311916 max 311916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311916 Ave neighs/atom = 77.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.557716978081, Press = -0.319343268955599 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 195.784 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.384 hours/ns, 5.108 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.83 | 194.83 | 194.83 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15419 | 0.15419 | 0.15419 | 0.0 | 0.08 Output | 0.00022526 | 0.00022526 | 0.00022526 | 0.0 | 0.00 Modify | 0.70232 | 0.70232 | 0.70232 | 0.0 | 0.36 Other | | 0.09715 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311906.0 ave 311906 max 311906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311906 Ave neighs/atom = 77.976500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.550784455463, Press = -0.698372386334074 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 194.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.925 hours/ns, 5.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.19 | 193.19 | 193.19 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15259 | 0.15259 | 0.15259 | 0.0 | 0.08 Output | 0.00017922 | 0.00017922 | 0.00017922 | 0.0 | 0.00 Modify | 0.69 | 0.69 | 0.69 | 0.0 | 0.36 Other | | 0.09669 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311894.0 ave 311894 max 311894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311894 Ave neighs/atom = 77.973500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.55968949704, Press = -0.476837427423229 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 193.878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.855 hours/ns, 5.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.94 | 192.94 | 192.94 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15225 | 0.15225 | 0.15225 | 0.0 | 0.08 Output | 0.00017418 | 0.00017418 | 0.00017418 | 0.0 | 0.00 Modify | 0.68802 | 0.68802 | 0.68802 | 0.0 | 0.35 Other | | 0.09693 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311878.0 ave 311878 max 311878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311878 Ave neighs/atom = 77.969500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.590302265213, Press = -0.117777172414545 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 194.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.983 hours/ns, 5.146 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.4 | 193.4 | 193.4 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15157 | 0.15157 | 0.15157 | 0.0 | 0.08 Output | 0.00017923 | 0.00017923 | 0.00017923 | 0.0 | 0.00 Modify | 0.68889 | 0.68889 | 0.68889 | 0.0 | 0.35 Other | | 0.09582 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311916.0 ave 311916 max 311916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311916 Ave neighs/atom = 77.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.595873542247, Press = 0.702090562271435 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 205.234 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.009 hours/ns, 4.872 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.23 | 204.23 | 204.23 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15942 | 0.15942 | 0.15942 | 0.0 | 0.08 Output | 0.00050825 | 0.00050825 | 0.00050825 | 0.0 | 0.00 Modify | 0.74048 | 0.74048 | 0.74048 | 0.0 | 0.36 Other | | 0.09922 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311900.0 ave 311900 max 311900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311900 Ave neighs/atom = 77.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.626852414764, Press = 0.228811832948449 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 206.752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.431 hours/ns, 4.837 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.74 | 205.74 | 205.74 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16019 | 0.16019 | 0.16019 | 0.0 | 0.08 Output | 0.00019023 | 0.00019023 | 0.00019023 | 0.0 | 0.00 Modify | 0.75321 | 0.75321 | 0.75321 | 0.0 | 0.36 Other | | 0.1004 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942.0 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.985500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.606620277132, Press = -0.324354098912582 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 199.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.357 hours/ns, 5.018 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.32 | 198.32 | 198.32 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15521 | 0.15521 | 0.15521 | 0.0 | 0.08 Output | 0.00017787 | 0.00017787 | 0.00017787 | 0.0 | 0.00 Modify | 0.71609 | 0.71609 | 0.71609 | 0.0 | 0.36 Other | | 0.09794 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311936.0 ave 311936 max 311936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311936 Ave neighs/atom = 77.984000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.565868631104, Press = -0.55006368062714 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 201.971 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.103 hours/ns, 4.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.99 | 200.99 | 200.99 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15699 | 0.15699 | 0.15699 | 0.0 | 0.08 Output | 0.00017966 | 0.00017966 | 0.00017966 | 0.0 | 0.00 Modify | 0.72717 | 0.72717 | 0.72717 | 0.0 | 0.36 Other | | 0.09864 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311902.0 ave 311902 max 311902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311902 Ave neighs/atom = 77.975500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.552373220187, Press = -0.708327621107767 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 193.464 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.740 hours/ns, 5.169 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.53 | 192.53 | 192.53 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15247 | 0.15247 | 0.15247 | 0.0 | 0.08 Output | 0.00017397 | 0.00017397 | 0.00017397 | 0.0 | 0.00 Modify | 0.68589 | 0.68589 | 0.68589 | 0.0 | 0.35 Other | | 0.09686 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311906.0 ave 311906 max 311906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311906 Ave neighs/atom = 77.976500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.527400595866, Press = -0.380534592555863 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 198.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.118 hours/ns, 5.040 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.47 | 197.47 | 197.47 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15346 | 0.15346 | 0.15346 | 0.0 | 0.08 Output | 0.00017666 | 0.00017666 | 0.00017666 | 0.0 | 0.00 Modify | 0.70614 | 0.70614 | 0.70614 | 0.0 | 0.36 Other | | 0.09748 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311902.0 ave 311902 max 311902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311902 Ave neighs/atom = 77.975500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.511487316484, Press = -0.187369414603711 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 198.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.055 hours/ns, 5.045 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.24 | 197.24 | 197.24 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15492 | 0.15492 | 0.15492 | 0.0 | 0.08 Output | 0.00017838 | 0.00017838 | 0.00017838 | 0.0 | 0.00 Modify | 0.70906 | 0.70906 | 0.70906 | 0.0 | 0.36 Other | | 0.09731 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908.0 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.470695734284, Press = -0.118509579416403 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 196.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.483 hours/ns, 5.098 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.19 | 195.19 | 195.19 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.08 Output | 0.00018006 | 0.00018006 | 0.00018006 | 0.0 | 0.00 Modify | 0.7003 | 0.7003 | 0.7003 | 0.0 | 0.36 Other | | 0.0971 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311892.0 ave 311892 max 311892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311892 Ave neighs/atom = 77.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.452724869481, Press = -0.101176772391231 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 198.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.045 hours/ns, 5.046 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.2 | 197.2 | 197.2 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15405 | 0.15405 | 0.15405 | 0.0 | 0.08 Output | 0.00017538 | 0.00017538 | 0.00017538 | 0.0 | 0.00 Modify | 0.7081 | 0.7081 | 0.7081 | 0.0 | 0.36 Other | | 0.09796 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311934.0 ave 311934 max 311934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311934 Ave neighs/atom = 77.983500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.457875659432, Press = -0.147376226970362 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 199.984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.551 hours/ns, 5.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.01 | 199.01 | 199.01 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15595 | 0.15595 | 0.15595 | 0.0 | 0.08 Output | 0.00017736 | 0.00017736 | 0.00017736 | 0.0 | 0.00 Modify | 0.72075 | 0.72075 | 0.72075 | 0.0 | 0.36 Other | | 0.09913 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942.0 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.985500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.472748163684, Press = -0.538637395786118 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 202.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.201 hours/ns, 4.943 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.34 | 201.34 | 201.34 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15865 | 0.15865 | 0.15865 | 0.0 | 0.08 Output | 0.00017776 | 0.00017776 | 0.00017776 | 0.0 | 0.00 Modify | 0.72961 | 0.72961 | 0.72961 | 0.0 | 0.36 Other | | 0.09914 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311906.0 ave 311906 max 311906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311906 Ave neighs/atom = 77.976500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.490867925815, Press = -0.829757864227177 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 203.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.429 hours/ns, 4.923 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.16 | 202.16 | 202.16 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15595 | 0.15595 | 0.15595 | 0.0 | 0.08 Output | 0.00028358 | 0.00028358 | 0.00028358 | 0.0 | 0.00 Modify | 0.732 | 0.732 | 0.732 | 0.0 | 0.36 Other | | 0.0986 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311880.0 ave 311880 max 311880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311880 Ave neighs/atom = 77.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.489423561189, Press = -0.42368289729602 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 199.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.494 hours/ns, 5.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.82 | 198.82 | 198.82 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15572 | 0.15572 | 0.15572 | 0.0 | 0.08 Output | 0.00022254 | 0.00022254 | 0.00022254 | 0.0 | 0.00 Modify | 0.71069 | 0.71069 | 0.71069 | 0.0 | 0.36 Other | | 0.09689 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311894.0 ave 311894 max 311894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311894 Ave neighs/atom = 77.973500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.477111194254, Press = 0.0663860529125444 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 202.228 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.174 hours/ns, 4.945 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.24 | 201.24 | 201.24 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15675 | 0.15675 | 0.15675 | 0.0 | 0.08 Output | 0.00017743 | 0.00017743 | 0.00017743 | 0.0 | 0.00 Modify | 0.73016 | 0.73016 | 0.73016 | 0.0 | 0.36 Other | | 0.09944 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311934.0 ave 311934 max 311934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311934 Ave neighs/atom = 77.983500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479997289832, Press = -0.040687796297907 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 203.624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.562 hours/ns, 4.911 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.64 | 202.64 | 202.64 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15774 | 0.15774 | 0.15774 | 0.0 | 0.08 Output | 0.00017729 | 0.00017729 | 0.00017729 | 0.0 | 0.00 Modify | 0.73282 | 0.73282 | 0.73282 | 0.0 | 0.36 Other | | 0.09777 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888.0 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.508296751428, Press = -0.231180659557299 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 200.904 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.807 hours/ns, 4.977 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.93 | 199.93 | 199.93 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15597 | 0.15597 | 0.15597 | 0.0 | 0.08 Output | 0.00017636 | 0.00017636 | 0.00017636 | 0.0 | 0.00 Modify | 0.72358 | 0.72358 | 0.72358 | 0.0 | 0.36 Other | | 0.09802 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311920.0 ave 311920 max 311920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311920 Ave neighs/atom = 77.980000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.506537947724, Press = -0.451988944271239 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 199.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.336 hours/ns, 5.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.24 | 198.24 | 198.24 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15503 | 0.15503 | 0.15503 | 0.0 | 0.08 Output | 0.00017924 | 0.00017924 | 0.00017924 | 0.0 | 0.00 Modify | 0.71419 | 0.71419 | 0.71419 | 0.0 | 0.36 Other | | 0.09802 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886.0 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.971500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.476756805726, Press = -0.583052665695775 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 203.075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.410 hours/ns, 4.924 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.09 | 202.09 | 202.09 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15795 | 0.15795 | 0.15795 | 0.0 | 0.08 Output | 0.00023843 | 0.00023843 | 0.00023843 | 0.0 | 0.00 Modify | 0.72832 | 0.72832 | 0.72832 | 0.0 | 0.36 Other | | 0.09874 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311876.0 ave 311876 max 311876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311876 Ave neighs/atom = 77.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.475558813997, Press = -0.2099502828237 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 194.189 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.941 hours/ns, 5.150 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.25 | 193.25 | 193.25 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15215 | 0.15215 | 0.15215 | 0.0 | 0.08 Output | 0.0001763 | 0.0001763 | 0.0001763 | 0.0 | 0.00 Modify | 0.68909 | 0.68909 | 0.68909 | 0.0 | 0.35 Other | | 0.09567 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311886.0 ave 311886 max 311886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311886 Ave neighs/atom = 77.971500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469473111318, Press = 0.215568744803972 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 203.487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.524 hours/ns, 4.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.49 | 202.49 | 202.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15929 | 0.15929 | 0.15929 | 0.0 | 0.08 Output | 0.00023833 | 0.00023833 | 0.00023833 | 0.0 | 0.00 Modify | 0.73736 | 0.73736 | 0.73736 | 0.0 | 0.36 Other | | 0.09973 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311860.0 ave 311860 max 311860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311860 Ave neighs/atom = 77.965000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.480461188397, Press = 0.181112309835395 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 197.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.740 hours/ns, 5.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.11 | 196.11 | 196.11 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15508 | 0.15508 | 0.15508 | 0.0 | 0.08 Output | 0.00023072 | 0.00023072 | 0.00023072 | 0.0 | 0.00 Modify | 0.70472 | 0.70472 | 0.70472 | 0.0 | 0.36 Other | | 0.09724 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912.0 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.504684791157, Press = -0.195060343885043 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 193.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.790 hours/ns, 5.164 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.71 | 192.71 | 192.71 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15118 | 0.15118 | 0.15118 | 0.0 | 0.08 Output | 0.00017865 | 0.00017865 | 0.00017865 | 0.0 | 0.00 Modify | 0.68454 | 0.68454 | 0.68454 | 0.0 | 0.35 Other | | 0.09508 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311922.0 ave 311922 max 311922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311922 Ave neighs/atom = 77.980500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.50827755837, Press = -0.409433325644636 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 198.328 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.091 hours/ns, 5.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.36 | 197.36 | 197.36 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15479 | 0.15479 | 0.15479 | 0.0 | 0.08 Output | 0.00017799 | 0.00017799 | 0.00017799 | 0.0 | 0.00 Modify | 0.71295 | 0.71295 | 0.71295 | 0.0 | 0.36 Other | | 0.09716 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.491554218444, Press = -0.464029424257889 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 199.378 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.383 hours/ns, 5.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.41 | 198.41 | 198.41 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15597 | 0.15597 | 0.15597 | 0.0 | 0.08 Output | 0.00017923 | 0.00017923 | 0.00017923 | 0.0 | 0.00 Modify | 0.71283 | 0.71283 | 0.71283 | 0.0 | 0.36 Other | | 0.09775 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.475796379651, Press = -0.332864769292777 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 192.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.452 hours/ns, 5.197 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.49 | 191.49 | 191.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1525 | 0.1525 | 0.1525 | 0.0 | 0.08 Output | 0.00018126 | 0.00018126 | 0.00018126 | 0.0 | 0.00 Modify | 0.69096 | 0.69096 | 0.69096 | 0.0 | 0.36 Other | | 0.09554 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912.0 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459113333009, Press = -0.00888658538074952 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 191.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.148 hours/ns, 5.226 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.41 | 190.41 | 190.41 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15022 | 0.15022 | 0.15022 | 0.0 | 0.08 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.67567 | 0.67567 | 0.67567 | 0.0 | 0.35 Other | | 0.09576 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311894.0 ave 311894 max 311894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311894 Ave neighs/atom = 77.973500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455605890246, Press = 0.483649288745586 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 192.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.446 hours/ns, 5.197 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.48 | 191.48 | 191.48 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15192 | 0.15192 | 0.15192 | 0.0 | 0.08 Output | 0.00017939 | 0.00017939 | 0.00017939 | 0.0 | 0.00 Modify | 0.68194 | 0.68194 | 0.68194 | 0.0 | 0.35 Other | | 0.09534 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311918.0 ave 311918 max 311918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311918 Ave neighs/atom = 77.979500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454720792965, Press = 0.126451671163635 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 194.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.970 hours/ns, 5.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.35 | 193.35 | 193.35 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15202 | 0.15202 | 0.15202 | 0.0 | 0.08 Output | 0.00017594 | 0.00017594 | 0.00017594 | 0.0 | 0.00 Modify | 0.69098 | 0.69098 | 0.69098 | 0.0 | 0.36 Other | | 0.09691 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311916.0 ave 311916 max 311916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311916 Ave neighs/atom = 77.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.428929934402, Press = -0.371119246506123 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 192.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.451 hours/ns, 5.197 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.49 | 191.49 | 191.49 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15171 | 0.15171 | 0.15171 | 0.0 | 0.08 Output | 0.00017851 | 0.00017851 | 0.00017851 | 0.0 | 0.00 Modify | 0.68286 | 0.68286 | 0.68286 | 0.0 | 0.35 Other | | 0.0974 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311902.0 ave 311902 max 311902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311902 Ave neighs/atom = 77.975500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410788385518, Press = -0.494132589707044 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 192.127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.369 hours/ns, 5.205 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.2 | 191.2 | 191.2 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15043 | 0.15043 | 0.15043 | 0.0 | 0.08 Output | 0.00017757 | 0.00017757 | 0.00017757 | 0.0 | 0.00 Modify | 0.68027 | 0.68027 | 0.68027 | 0.0 | 0.35 Other | | 0.09654 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311868.0 ave 311868 max 311868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311868 Ave neighs/atom = 77.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401963372955, Press = -0.390542765405628 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 199.805 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.501 hours/ns, 5.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.83 | 198.83 | 198.83 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15587 | 0.15587 | 0.15587 | 0.0 | 0.08 Output | 0.00017825 | 0.00017825 | 0.00017825 | 0.0 | 0.00 Modify | 0.71861 | 0.71861 | 0.71861 | 0.0 | 0.36 Other | | 0.09915 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311896.0 ave 311896 max 311896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311896 Ave neighs/atom = 77.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394583174238, Press = -0.246162796406108 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 195.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.178 hours/ns, 5.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.1 | 194.1 | 194.1 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15349 | 0.15349 | 0.15349 | 0.0 | 0.08 Output | 0.00018019 | 0.00018019 | 0.00018019 | 0.0 | 0.00 Modify | 0.69312 | 0.69312 | 0.69312 | 0.0 | 0.36 Other | | 0.09667 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888.0 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391084267363, Press = -0.0831323173573604 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 198.086 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.024 hours/ns, 5.048 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.12 | 197.12 | 197.12 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15526 | 0.15526 | 0.15526 | 0.0 | 0.08 Output | 0.00017707 | 0.00017707 | 0.00017707 | 0.0 | 0.00 Modify | 0.71157 | 0.71157 | 0.71157 | 0.0 | 0.36 Other | | 0.09706 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311878.0 ave 311878 max 311878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311878 Ave neighs/atom = 77.969500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.373959356092, Press = 0.276648878575409 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 195.314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.254 hours/ns, 5.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.37 | 194.37 | 194.37 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15207 | 0.15207 | 0.15207 | 0.0 | 0.08 Output | 0.00017741 | 0.00017741 | 0.00017741 | 0.0 | 0.00 Modify | 0.69625 | 0.69625 | 0.69625 | 0.0 | 0.36 Other | | 0.09742 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311926.0 ave 311926 max 311926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311926 Ave neighs/atom = 77.981500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.362418098647, Press = 0.310735392903853 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 195.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.229 hours/ns, 5.122 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.28 | 194.28 | 194.28 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1529 | 0.1529 | 0.1529 | 0.0 | 0.08 Output | 0.00017948 | 0.00017948 | 0.00017948 | 0.0 | 0.00 Modify | 0.69573 | 0.69573 | 0.69573 | 0.0 | 0.36 Other | | 0.09724 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.353482435562, Press = -0.231379906815137 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 196.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.631 hours/ns, 5.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.72 | 195.72 | 195.72 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15314 | 0.15314 | 0.15314 | 0.0 | 0.08 Output | 0.00023575 | 0.00023575 | 0.00023575 | 0.0 | 0.00 Modify | 0.69922 | 0.69922 | 0.69922 | 0.0 | 0.36 Other | | 0.09769 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912.0 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359597699301, Press = -0.311320748262284 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 193.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.614 hours/ns, 5.181 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.08 | 192.08 | 192.08 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15113 | 0.15113 | 0.15113 | 0.0 | 0.08 Output | 0.00017796 | 0.00017796 | 0.00017796 | 0.0 | 0.00 Modify | 0.68676 | 0.68676 | 0.68676 | 0.0 | 0.36 Other | | 0.0962 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311904.0 ave 311904 max 311904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311904 Ave neighs/atom = 77.976000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.343877865996, Press = -0.229775495673031 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 200.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.617 hours/ns, 4.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.24 | 199.24 | 199.24 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15663 | 0.15663 | 0.15663 | 0.0 | 0.08 Output | 0.00017982 | 0.00017982 | 0.00017982 | 0.0 | 0.00 Modify | 0.72242 | 0.72242 | 0.72242 | 0.0 | 0.36 Other | | 0.09858 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311896.0 ave 311896 max 311896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311896 Ave neighs/atom = 77.974000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.331685815598, Press = -0.341969300063596 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 196.654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.626 hours/ns, 5.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.7 | 195.7 | 195.7 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15502 | 0.15502 | 0.15502 | 0.0 | 0.08 Output | 0.00029578 | 0.00029578 | 0.00029578 | 0.0 | 0.00 Modify | 0.70587 | 0.70587 | 0.70587 | 0.0 | 0.36 Other | | 0.09694 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311900.0 ave 311900 max 311900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311900 Ave neighs/atom = 77.975000 Neighbor list builds = 0 Dangerous builds = 0 60724.9690596623 LAMMPS calculation completed