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 = 2.8886457 2.8886457 2.8886457 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.886457 28.886457 28.886457) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.886457 28.886457 28.886457) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 24103.6506205884 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_608695023236_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8276.4012 -8276.4012 -8357.3164 -8357.3164 313.15 313.15 24103.651 24103.651 3585.6473 3585.6473 1000 -8202.9705 -8202.9705 -8276.998 -8276.998 286.49392 286.49392 24093.197 24093.197 365.5428 365.5428 Loop time of 393.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.323 hours/ns, 2.541 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 | 393.05 | 393.05 | 393.05 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081387 | 0.081387 | 0.081387 | 0.0 | 0.02 Output | 0.00019092 | 0.00019092 | 0.00019092 | 0.0 | 0.00 Modify | 0.37484 | 0.37484 | 0.37484 | 0.0 | 0.10 Other | | 0.05761 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8202.9705 -8202.9705 -8276.998 -8276.998 286.49392 286.49392 24093.197 24093.197 365.5428 365.5428 2000 -8196.7395 -8196.7395 -8280.2099 -8280.2099 323.03906 323.03906 24111.536 24111.536 -357.30959 -357.30959 Loop time of 391.841 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 108.845 hours/ns, 2.552 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 | 391.34 | 391.34 | 391.34 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078513 | 0.078513 | 0.078513 | 0.0 | 0.02 Output | 0.00018964 | 0.00018964 | 0.00018964 | 0.0 | 0.00 Modify | 0.36877 | 0.36877 | 0.36877 | 0.0 | 0.09 Other | | 0.05792 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8196.7395 -8196.7395 -8280.2099 -8280.2099 323.03906 323.03906 24111.536 24111.536 -357.30959 -357.30959 3000 -8202.9721 -8202.9721 -8280.345 -8280.345 299.44132 299.44132 24104.86 24104.86 163.9421 163.9421 Loop time of 391.993 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 108.887 hours/ns, 2.551 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 | 391.48 | 391.48 | 391.48 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079504 | 0.079504 | 0.079504 | 0.0 | 0.02 Output | 0.00019247 | 0.00019247 | 0.00019247 | 0.0 | 0.00 Modify | 0.37218 | 0.37218 | 0.37218 | 0.0 | 0.09 Other | | 0.05856 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8202.9721 -8202.9721 -8280.345 -8280.345 299.44132 299.44132 24104.86 24104.86 163.9421 163.9421 4000 -8197.6033 -8197.6033 -8276.9244 -8276.9244 306.98108 306.98108 24117.624 24117.624 -900.00346 -900.00346 Loop time of 389.503 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.195 hours/ns, 2.567 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 | 389 | 389 | 389 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078253 | 0.078253 | 0.078253 | 0.0 | 0.02 Output | 0.00019742 | 0.00019742 | 0.00019742 | 0.0 | 0.00 Modify | 0.36936 | 0.36936 | 0.36936 | 0.0 | 0.09 Other | | 0.05861 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8197.6033 -8197.6033 -8276.9244 -8276.9244 306.98108 306.98108 24117.624 24117.624 -900.00346 -900.00346 5000 -8200.0085 -8200.0085 -8281.0605 -8281.0605 313.6795 313.6795 24078.085 24078.085 1998.7029 1998.7029 Loop time of 391.344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.707 hours/ns, 2.555 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 | 390.83 | 390.83 | 390.83 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079361 | 0.079361 | 0.079361 | 0.0 | 0.02 Output | 0.00016181 | 0.00016181 | 0.00016181 | 0.0 | 0.00 Modify | 0.37617 | 0.37617 | 0.37617 | 0.0 | 0.10 Other | | 0.05861 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.97983817766, Press = -917.906949932302 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8200.0085 -8200.0085 -8281.0605 -8281.0605 313.6795 313.6795 24078.085 24078.085 1998.7029 1998.7029 6000 -8199.2162 -8199.2162 -8282.1096 -8282.1096 320.8057 320.8057 24112.906 24112.906 -570.93174 -570.93174 Loop time of 393.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.431 hours/ns, 2.538 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 | 393.42 | 393.42 | 393.42 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079199 | 0.079199 | 0.079199 | 0.0 | 0.02 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.39092 | 0.39092 | 0.39092 | 0.0 | 0.10 Other | | 0.05776 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.29443099076, Press = -24.6430974134419 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8199.2162 -8199.2162 -8282.1096 -8282.1096 320.8057 320.8057 24112.906 24112.906 -570.93174 -570.93174 7000 -8197.6007 -8197.6007 -8280.6419 -8280.6419 321.37836 321.37836 24105.427 24105.427 742.4128 742.4128 Loop time of 391.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.717 hours/ns, 2.555 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 | 390.85 | 390.85 | 390.85 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078487 | 0.078487 | 0.078487 | 0.0 | 0.02 Output | 0.00015331 | 0.00015331 | 0.00015331 | 0.0 | 0.00 Modify | 0.39212 | 0.39212 | 0.39212 | 0.0 | 0.10 Other | | 0.05842 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.369990752309, Press = -32.933049914082 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8197.6007 -8197.6007 -8280.6419 -8280.6419 321.37836 321.37836 24105.427 24105.427 742.4128 742.4128 8000 -8203.4932 -8203.4932 -8282.1651 -8282.1651 304.46819 304.46819 24142.211 24142.211 -2986.3411 -2986.3411 Loop time of 392.789 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.108 hours/ns, 2.546 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 | 392.26 | 392.26 | 392.26 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078374 | 0.078374 | 0.078374 | 0.0 | 0.02 Output | 0.00015217 | 0.00015217 | 0.00015217 | 0.0 | 0.00 Modify | 0.38985 | 0.38985 | 0.38985 | 0.0 | 0.10 Other | | 0.05832 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.274233130073, Press = -30.6796523296253 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8203.4932 -8203.4932 -8282.1651 -8282.1651 304.46819 304.46819 24142.211 24142.211 -2986.3411 -2986.3411 9000 -8199.8808 -8199.8808 -8280.6122 -8280.6122 312.43892 312.43892 24075.71 24075.71 2479.3265 2479.3265 Loop time of 397.875 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.521 hours/ns, 2.513 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 | 397.34 | 397.34 | 397.34 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079401 | 0.079401 | 0.079401 | 0.0 | 0.02 Output | 0.0001947 | 0.0001947 | 0.0001947 | 0.0 | 0.00 Modify | 0.39756 | 0.39756 | 0.39756 | 0.0 | 0.10 Other | | 0.05841 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.986721162848, Press = -4.96519938199491 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8199.8808 -8199.8808 -8280.6122 -8280.6122 312.43892 312.43892 24075.71 24075.71 2479.3265 2479.3265 10000 -8199.834 -8199.834 -8281.014 -8281.014 314.17491 314.17491 24141.649 24141.649 -2492.6377 -2492.6377 Loop time of 396.752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.209 hours/ns, 2.520 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 | 396.22 | 396.22 | 396.22 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079389 | 0.079389 | 0.079389 | 0.0 | 0.02 Output | 0.00015389 | 0.00015389 | 0.00015389 | 0.0 | 0.00 Modify | 0.39419 | 0.39419 | 0.39419 | 0.0 | 0.10 Other | | 0.05824 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945734507048, Press = -15.3708428423146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8199.834 -8199.834 -8281.014 -8281.014 314.17491 314.17491 24141.649 24141.649 -2492.6377 -2492.6377 11000 -8199.1654 -8199.1654 -8281.56 -8281.56 318.87552 318.87552 24079.754 24079.754 2499.6912 2499.6912 Loop time of 396.368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.102 hours/ns, 2.523 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 | 395.84 | 395.84 | 395.84 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078739 | 0.078739 | 0.078739 | 0.0 | 0.02 Output | 0.00015406 | 0.00015406 | 0.00015406 | 0.0 | 0.00 Modify | 0.39201 | 0.39201 | 0.39201 | 0.0 | 0.10 Other | | 0.05841 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387849671305, Press = -4.18851822639339 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8199.1654 -8199.1654 -8281.56 -8281.56 318.87552 318.87552 24079.754 24079.754 2499.6912 2499.6912 12000 -8198.6309 -8198.6309 -8281.7029 -8281.7029 321.49703 321.49703 24126.38 24126.38 -1894.4095 -1894.4095 Loop time of 391.707 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.807 hours/ns, 2.553 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 | 391.19 | 391.19 | 391.19 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077656 | 0.077656 | 0.077656 | 0.0 | 0.02 Output | 0.00023929 | 0.00023929 | 0.00023929 | 0.0 | 0.00 Modify | 0.38341 | 0.38341 | 0.38341 | 0.0 | 0.10 Other | | 0.05834 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.416748630103, Press = -15.2674924661673 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8198.6309 -8198.6309 -8281.7029 -8281.7029 321.49703 321.49703 24126.38 24126.38 -1894.4095 -1894.4095 13000 -8200.6332 -8200.6332 -8281.904 -8281.904 314.52665 314.52665 24099.697 24099.697 812.7566 812.7566 Loop time of 400.152 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.153 hours/ns, 2.499 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 | 399.62 | 399.62 | 399.62 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079736 | 0.079736 | 0.079736 | 0.0 | 0.02 Output | 0.00015396 | 0.00015396 | 0.00015396 | 0.0 | 0.00 Modify | 0.39588 | 0.39588 | 0.39588 | 0.0 | 0.10 Other | | 0.05861 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.572012797243, Press = -1.57294849949499 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8200.6332 -8200.6332 -8281.904 -8281.904 314.52665 314.52665 24099.697 24099.697 812.7566 812.7566 14000 -8198.0922 -8198.0922 -8279.6324 -8279.6324 315.56876 315.56876 24089.275 24089.275 1857.3941 1857.3941 Loop time of 404.453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.214 ns/day, 112.348 hours/ns, 2.472 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 | 403.91 | 403.91 | 403.91 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080722 | 0.080722 | 0.080722 | 0.0 | 0.02 Output | 0.00015466 | 0.00015466 | 0.00015466 | 0.0 | 0.00 Modify | 0.40626 | 0.40626 | 0.40626 | 0.0 | 0.10 Other | | 0.0589 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.631985988246, Press = -11.7731234644242 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8198.0922 -8198.0922 -8279.6324 -8279.6324 315.56876 315.56876 24089.275 24089.275 1857.3941 1857.3941 15000 -8199.8675 -8199.8675 -8280.6423 -8280.6423 312.60663 312.60663 24139.248 24139.248 -1958.2333 -1958.2333 Loop time of 401.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.439 hours/ns, 2.493 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 | 400.64 | 400.64 | 400.64 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080175 | 0.080175 | 0.080175 | 0.0 | 0.02 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.40078 | 0.40078 | 0.40078 | 0.0 | 0.10 Other | | 0.05876 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.821892996409, Press = -1.89434930560999 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8199.8675 -8199.8675 -8280.6423 -8280.6423 312.60663 312.60663 24139.248 24139.248 -1958.2333 -1958.2333 16000 -8200.7922 -8200.7922 -8281.4977 -8281.4977 312.33882 312.33882 24080.632 24080.632 2536.2591 2536.2591 Loop time of 402.453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.793 hours/ns, 2.485 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 | 401.91 | 401.91 | 401.91 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08092 | 0.08092 | 0.08092 | 0.0 | 0.02 Output | 0.00020009 | 0.00020009 | 0.00020009 | 0.0 | 0.00 Modify | 0.40344 | 0.40344 | 0.40344 | 0.0 | 0.10 Other | | 0.05867 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.891206228439, Press = -9.51968557071441 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8200.7922 -8200.7922 -8281.4977 -8281.4977 312.33882 312.33882 24080.632 24080.632 2536.2591 2536.2591 17000 -8201.3332 -8201.3332 -8282.6703 -8282.6703 314.7827 314.7827 24113.314 24113.314 -301.80177 -301.80177 Loop time of 402.03 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.675 hours/ns, 2.487 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 | 401.49 | 401.49 | 401.49 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080992 | 0.080992 | 0.080992 | 0.0 | 0.02 Output | 0.00024404 | 0.00024404 | 0.00024404 | 0.0 | 0.00 Modify | 0.4009 | 0.4009 | 0.4009 | 0.0 | 0.10 Other | | 0.05871 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.984038996222, Press = -0.746838890946594 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8201.3332 -8201.3332 -8282.6703 -8282.6703 314.7827 314.7827 24113.314 24113.314 -301.80177 -301.80177 18000 -8196.5012 -8196.5012 -8279.4498 -8279.4498 321.01968 321.01968 24119.621 24119.621 -1281.4799 -1281.4799 Loop time of 401.703 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.584 hours/ns, 2.489 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 | 401.16 | 401.16 | 401.16 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079989 | 0.079989 | 0.079989 | 0.0 | 0.02 Output | 0.00015468 | 0.00015468 | 0.00015468 | 0.0 | 0.00 Modify | 0.40172 | 0.40172 | 0.40172 | 0.0 | 0.10 Other | | 0.05904 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.9888930776, Press = -8.04771527928549 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8196.5012 -8196.5012 -8279.4498 -8279.4498 321.01968 321.01968 24119.621 24119.621 -1281.4799 -1281.4799 19000 -8201.4734 -8201.4734 -8279.9933 -8279.9933 303.88019 303.88019 24110.222 24110.222 -83.923192 -83.923192 Loop time of 401.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.659 hours/ns, 2.488 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 | 401.43 | 401.43 | 401.43 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080393 | 0.080393 | 0.080393 | 0.0 | 0.02 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.40232 | 0.40232 | 0.40232 | 0.0 | 0.10 Other | | 0.05896 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.126566970728, Press = -4.24164182687935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8201.4734 -8201.4734 -8279.9933 -8279.9933 303.88019 303.88019 24110.222 24110.222 -83.923192 -83.923192 20000 -8197.0073 -8197.0073 -8279.9812 -8279.9812 321.11764 321.11764 24088.7 24088.7 2292.0015 2292.0015 Loop time of 396.689 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.191 hours/ns, 2.521 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 | 396.16 | 396.16 | 396.16 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079205 | 0.079205 | 0.079205 | 0.0 | 0.02 Output | 0.00020571 | 0.00020571 | 0.00020571 | 0.0 | 0.00 Modify | 0.39226 | 0.39226 | 0.39226 | 0.0 | 0.10 Other | | 0.0585 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.092946321635, Press = 0.547714001431227 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8197.0073 -8197.0073 -8279.9812 -8279.9812 321.11764 321.11764 24088.7 24088.7 2292.0015 2292.0015 21000 -8201.7372 -8201.7372 -8281.3581 -8281.3581 308.14131 308.14131 24132.549 24132.549 -1871.2023 -1871.2023 Loop time of 395.181 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.773 hours/ns, 2.530 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 | 394.65 | 394.65 | 394.65 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078225 | 0.078225 | 0.078225 | 0.0 | 0.02 Output | 0.0002088 | 0.0002088 | 0.0002088 | 0.0 | 0.00 Modify | 0.39338 | 0.39338 | 0.39338 | 0.0 | 0.10 Other | | 0.05822 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.156435600948, Press = -9.06083556674388 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8201.7372 -8201.7372 -8281.3581 -8281.3581 308.14131 308.14131 24132.549 24132.549 -1871.2023 -1871.2023 22000 -8194.2052 -8194.2052 -8278.9427 -8278.9427 327.94287 327.94287 24096.115 24096.115 1479.8392 1479.8392 Loop time of 398.361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.656 hours/ns, 2.510 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 | 397.83 | 397.83 | 397.83 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079147 | 0.079147 | 0.079147 | 0.0 | 0.02 Output | 0.00018758 | 0.00018758 | 0.00018758 | 0.0 | 0.00 Modify | 0.39234 | 0.39234 | 0.39234 | 0.0 | 0.10 Other | | 0.05792 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998.0 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.168989036957, Press = -1.59264055371757 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8194.2052 -8194.2052 -8278.9427 -8278.9427 327.94287 327.94287 24096.115 24096.115 1479.8392 1479.8392 23000 -8201.833 -8201.833 -8280.5188 -8280.5188 304.52207 304.52207 24116.351 24116.351 -411.87112 -411.87112 Loop time of 393.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.347 hours/ns, 2.540 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 | 393.12 | 393.12 | 393.12 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078519 | 0.078519 | 0.078519 | 0.0 | 0.02 Output | 0.00015251 | 0.00015251 | 0.00015251 | 0.0 | 0.00 Modify | 0.39041 | 0.39041 | 0.39041 | 0.0 | 0.10 Other | | 0.05846 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.205134501825, Press = -6.20959074148946 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8201.833 -8201.833 -8280.5188 -8280.5188 304.52207 304.52207 24116.351 24116.351 -411.87112 -411.87112 24000 -8196.9056 -8196.9056 -8279.4397 -8279.4397 319.41523 319.41523 24115.857 24115.857 -841.61823 -841.61823 Loop time of 401.364 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.490 hours/ns, 2.492 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 | 400.82 | 400.82 | 400.82 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080363 | 0.080363 | 0.080363 | 0.0 | 0.02 Output | 0.00015677 | 0.00015677 | 0.00015677 | 0.0 | 0.00 Modify | 0.4019 | 0.4019 | 0.4019 | 0.0 | 0.10 Other | | 0.05909 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.2264990834, Press = 1.28359304874058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8196.9056 -8196.9056 -8279.4397 -8279.4397 319.41523 319.41523 24115.857 24115.857 -841.61823 -841.61823 25000 -8199.2199 -8199.2199 -8279.561 -8279.561 310.92835 310.92835 24094.747 24094.747 952.77873 952.77873 Loop time of 402.933 on 1 procs for 1000 steps with 2000 atoms Performance: 0.214 ns/day, 111.926 hours/ns, 2.482 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 | 402.39 | 402.39 | 402.39 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080687 | 0.080687 | 0.080687 | 0.0 | 0.02 Output | 0.00015345 | 0.00015345 | 0.00015345 | 0.0 | 0.00 Modify | 0.40002 | 0.40002 | 0.40002 | 0.0 | 0.10 Other | | 0.05834 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.157634067371, Press = -10.0135721786682 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8199.2199 -8199.2199 -8279.561 -8279.561 310.92835 310.92835 24094.747 24094.747 952.77873 952.77873 26000 -8201.5509 -8201.5509 -8282.2821 -8282.2821 312.43796 312.43796 24132.444 24132.444 -2196.2618 -2196.2618 Loop time of 402.078 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.688 hours/ns, 2.487 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 | 401.54 | 401.54 | 401.54 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080601 | 0.080601 | 0.080601 | 0.0 | 0.02 Output | 0.00038377 | 0.00038377 | 0.00038377 | 0.0 | 0.00 Modify | 0.40248 | 0.40248 | 0.40248 | 0.0 | 0.10 Other | | 0.05859 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.134648331087, Press = -0.0762121680925829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8201.5509 -8201.5509 -8282.2821 -8282.2821 312.43796 312.43796 24132.444 24132.444 -2196.2618 -2196.2618 27000 -8198.9088 -8198.9088 -8279.5233 -8279.5233 311.98649 311.98649 24071.974 24071.974 2915.8106 2915.8106 Loop time of 404.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.214 ns/day, 112.295 hours/ns, 2.474 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 | 403.72 | 403.72 | 403.72 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081112 | 0.081112 | 0.081112 | 0.0 | 0.02 Output | 0.00020544 | 0.00020544 | 0.00020544 | 0.0 | 0.00 Modify | 0.40617 | 0.40617 | 0.40617 | 0.0 | 0.10 Other | | 0.05889 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.087620158108, Press = -3.64680276760721 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8198.9088 -8198.9088 -8279.5233 -8279.5233 311.98649 311.98649 24071.974 24071.974 2915.8106 2915.8106 28000 -8199.0655 -8199.0655 -8278.876 -8278.876 308.87482 308.87482 24129.652 24129.652 -2492.0424 -2492.0424 Loop time of 399.689 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.025 hours/ns, 2.502 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 | 399.15 | 399.15 | 399.15 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079931 | 0.079931 | 0.079931 | 0.0 | 0.02 Output | 0.00015531 | 0.00015531 | 0.00015531 | 0.0 | 0.00 Modify | 0.40048 | 0.40048 | 0.40048 | 0.0 | 0.10 Other | | 0.05883 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.943780017297, Press = -2.18059722272485 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8199.0655 -8199.0655 -8278.876 -8278.876 308.87482 308.87482 24129.652 24129.652 -2492.0424 -2492.0424 29000 -8202.4071 -8202.4071 -8281.194 -8281.194 304.91366 304.91366 24083.51 24083.51 2413.825 2413.825 Loop time of 402.024 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.673 hours/ns, 2.487 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 | 401.48 | 401.48 | 401.48 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080017 | 0.080017 | 0.080017 | 0.0 | 0.02 Output | 0.00020624 | 0.00020624 | 0.00020624 | 0.0 | 0.00 Modify | 0.40039 | 0.40039 | 0.40039 | 0.0 | 0.10 Other | | 0.05916 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.843723588842, Press = -3.70156598327793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8202.4071 -8202.4071 -8281.194 -8281.194 304.91366 304.91366 24083.51 24083.51 2413.825 2413.825 30000 -8198.0513 -8198.0513 -8280.1846 -8280.1846 317.86436 317.86436 24133.431 24133.431 -1916.0686 -1916.0686 Loop time of 399.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.077 hours/ns, 2.501 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 | 399.34 | 399.34 | 399.34 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080236 | 0.080236 | 0.080236 | 0.0 | 0.02 Output | 0.00015679 | 0.00015679 | 0.00015679 | 0.0 | 0.00 Modify | 0.39973 | 0.39973 | 0.39973 | 0.0 | 0.10 Other | | 0.05881 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.828272739377, Press = -3.19914577301354 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8198.0513 -8198.0513 -8280.1846 -8280.1846 317.86436 317.86436 24133.431 24133.431 -1916.0686 -1916.0686 31000 -8201.4099 -8201.4099 -8281.2307 -8281.2307 308.91467 308.91467 24100.387 24100.387 920.68186 920.68186 Loop time of 399.898 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.083 hours/ns, 2.501 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 | 399.36 | 399.36 | 399.36 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079343 | 0.079343 | 0.079343 | 0.0 | 0.02 Output | 0.00018021 | 0.00018021 | 0.00018021 | 0.0 | 0.00 Modify | 0.3997 | 0.3997 | 0.3997 | 0.0 | 0.10 Other | | 0.05837 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.819078942034, Press = -1.91652895146814 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8201.4099 -8201.4099 -8281.2307 -8281.2307 308.91467 308.91467 24100.387 24100.387 920.68186 920.68186 32000 -8198.6757 -8198.6757 -8280.0502 -8280.0502 314.92787 314.92787 24117.213 24117.213 -1202.5259 -1202.5259 Loop time of 397.383 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.384 hours/ns, 2.516 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 | 396.85 | 396.85 | 396.85 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079306 | 0.079306 | 0.079306 | 0.0 | 0.02 Output | 0.00015513 | 0.00015513 | 0.00015513 | 0.0 | 0.00 Modify | 0.39295 | 0.39295 | 0.39295 | 0.0 | 0.10 Other | | 0.05895 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.910424860436, Press = -3.89589825142127 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8198.6757 -8198.6757 -8280.0502 -8280.0502 314.92787 314.92787 24117.213 24117.213 -1202.5259 -1202.5259 33000 -8200.0227 -8200.0227 -8280.459 -8280.459 311.29681 311.29681 24099.005 24099.005 1107.2304 1107.2304 Loop time of 396.876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.243 hours/ns, 2.520 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 | 396.35 | 396.35 | 396.35 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078814 | 0.078814 | 0.078814 | 0.0 | 0.02 Output | 0.00020255 | 0.00020255 | 0.00020255 | 0.0 | 0.00 Modify | 0.39234 | 0.39234 | 0.39234 | 0.0 | 0.10 Other | | 0.05786 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.866276467168, Press = 0.953472281049905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8200.0227 -8200.0227 -8280.459 -8280.459 311.29681 311.29681 24099.005 24099.005 1107.2304 1107.2304 34000 -8204.7874 -8204.7874 -8284.5263 -8284.5263 308.59757 308.59757 24117.484 24117.484 -532.37874 -532.37874 Loop time of 398.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.592 hours/ns, 2.512 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 | 397.6 | 397.6 | 397.6 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07977 | 0.07977 | 0.07977 | 0.0 | 0.02 Output | 0.00015322 | 0.00015322 | 0.00015322 | 0.0 | 0.00 Modify | 0.39889 | 0.39889 | 0.39889 | 0.0 | 0.10 Other | | 0.05873 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.779872873482, Press = -3.66798245909183 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8204.7874 -8204.7874 -8284.5263 -8284.5263 308.59757 308.59757 24117.484 24117.484 -532.37874 -532.37874 35000 -8200.8567 -8200.8567 -8281.4841 -8281.4841 312.03638 312.03638 24105.143 24105.143 244.40657 244.40657 Loop time of 398.529 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.703 hours/ns, 2.509 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 | 398 | 398 | 398 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07954 | 0.07954 | 0.07954 | 0.0 | 0.02 Output | 0.00015449 | 0.00015449 | 0.00015449 | 0.0 | 0.00 Modify | 0.3923 | 0.3923 | 0.3923 | 0.0 | 0.10 Other | | 0.05829 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.754273140619, Press = -0.340005687139918 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8200.8567 -8200.8567 -8281.4841 -8281.4841 312.03638 312.03638 24105.143 24105.143 244.40657 244.40657 36000 -8199.6223 -8199.6223 -8279.372 -8279.372 308.63965 308.63965 24112.056 24112.056 -240.84521 -240.84521 Loop time of 394.617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.616 hours/ns, 2.534 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 | 394.09 | 394.09 | 394.09 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079367 | 0.079367 | 0.079367 | 0.0 | 0.02 Output | 0.00015474 | 0.00015474 | 0.00015474 | 0.0 | 0.00 Modify | 0.38977 | 0.38977 | 0.38977 | 0.0 | 0.10 Other | | 0.05825 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.782787897937, Press = -3.51328961669574 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8199.6223 -8199.6223 -8279.372 -8279.372 308.63965 308.63965 24112.056 24112.056 -240.84521 -240.84521 37000 -8202.5027 -8202.5027 -8282.9514 -8282.9514 311.34499 311.34499 24105.578 24105.578 476.2162 476.2162 Loop time of 395.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.807 hours/ns, 2.530 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 | 394.77 | 394.77 | 394.77 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079387 | 0.079387 | 0.079387 | 0.0 | 0.02 Output | 0.00041957 | 0.00041957 | 0.00041957 | 0.0 | 0.00 Modify | 0.39549 | 0.39549 | 0.39549 | 0.0 | 0.10 Other | | 0.05838 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.792479833182, Press = 0.470223001174776 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8202.5027 -8202.5027 -8282.9514 -8282.9514 311.34499 311.34499 24105.578 24105.578 476.2162 476.2162 38000 -8200.1356 -8200.1356 -8280.08 -8280.08 309.39318 309.39318 24117.291 24117.291 -102.42116 -102.42116 Loop time of 395.999 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.000 hours/ns, 2.525 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 | 395.46 | 395.46 | 395.46 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079838 | 0.079838 | 0.079838 | 0.0 | 0.02 Output | 0.00018824 | 0.00018824 | 0.00018824 | 0.0 | 0.00 Modify | 0.39611 | 0.39611 | 0.39611 | 0.0 | 0.10 Other | | 0.05857 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.729997987407, Press = -6.40193720398571 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8200.1356 -8200.1356 -8280.08 -8280.08 309.39318 309.39318 24117.291 24117.291 -102.42116 -102.42116 39000 -8198.454 -8198.454 -8279.1928 -8279.1928 312.46728 312.46728 24093.207 24093.207 1114.723 1114.723 Loop time of 396.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.045 hours/ns, 2.524 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 | 395.62 | 395.62 | 395.62 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079289 | 0.079289 | 0.079289 | 0.0 | 0.02 Output | 0.00014519 | 0.00014519 | 0.00014519 | 0.0 | 0.00 Modify | 0.40016 | 0.40016 | 0.40016 | 0.0 | 0.10 Other | | 0.05853 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.630823068863, Press = 0.305446675863027 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8198.454 -8198.454 -8279.1928 -8279.1928 312.46728 312.46728 24093.207 24093.207 1114.723 1114.723 40000 -8203.2871 -8203.2871 -8281.5263 -8281.5263 302.79403 302.79403 24109.841 24109.841 -684.26571 -684.26571 Loop time of 396.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.082 hours/ns, 2.523 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 | 395.76 | 395.76 | 395.76 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079557 | 0.079557 | 0.079557 | 0.0 | 0.02 Output | 0.00015609 | 0.00015609 | 0.00015609 | 0.0 | 0.00 Modify | 0.39494 | 0.39494 | 0.39494 | 0.0 | 0.10 Other | | 0.05849 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.579405667496, Press = -1.67016273708901 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8203.2871 -8203.2871 -8281.5263 -8281.5263 302.79403 302.79403 24109.841 24109.841 -684.26571 -684.26571 41000 -8200.2045 -8200.2045 -8280.6889 -8280.6889 311.48287 311.48287 24125.821 24125.821 -1635.5063 -1635.5063 Loop time of 393.001 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.167 hours/ns, 2.545 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 | 392.47 | 392.47 | 392.47 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078345 | 0.078345 | 0.078345 | 0.0 | 0.02 Output | 0.00015451 | 0.00015451 | 0.00015451 | 0.0 | 0.00 Modify | 0.38954 | 0.38954 | 0.38954 | 0.0 | 0.10 Other | | 0.05872 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.626256860137, Press = -1.29635194363147 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8200.2045 -8200.2045 -8280.6889 -8280.6889 311.48287 311.48287 24125.821 24125.821 -1635.5063 -1635.5063 42000 -8196.6605 -8196.6605 -8277.2503 -8277.2503 311.89073 311.89073 24091.633 24091.633 1114.5363 1114.5363 Loop time of 399.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.049 hours/ns, 2.501 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 | 399.23 | 399.23 | 399.23 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0801 | 0.0801 | 0.0801 | 0.0 | 0.02 Output | 0.00015396 | 0.00015396 | 0.00015396 | 0.0 | 0.00 Modify | 0.40274 | 0.40274 | 0.40274 | 0.0 | 0.10 Other | | 0.05902 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.643234539587, Press = -4.89475502230314 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8196.6605 -8196.6605 -8277.2503 -8277.2503 311.89073 311.89073 24091.633 24091.633 1114.5363 1114.5363 43000 -8200.5482 -8200.5482 -8280.5 -8280.5 309.42151 309.42151 24123.763 24123.763 -2250.8804 -2250.8804 Loop time of 392.97 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.158 hours/ns, 2.545 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 | 392.45 | 392.45 | 392.45 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078263 | 0.078263 | 0.078263 | 0.0 | 0.02 Output | 0.00015369 | 0.00015369 | 0.00015369 | 0.0 | 0.00 Modify | 0.38569 | 0.38569 | 0.38569 | 0.0 | 0.10 Other | | 0.05824 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.705613275309, Press = 0.482386315441171 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8200.5482 -8200.5482 -8280.5 -8280.5 309.42151 309.42151 24123.763 24123.763 -2250.8804 -2250.8804 44000 -8197.7773 -8197.7773 -8278.9381 -8278.9381 314.1007 314.1007 24107.575 24107.575 497.07441 497.07441 Loop time of 392.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.144 hours/ns, 2.545 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 | 392.39 | 392.39 | 392.39 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078582 | 0.078582 | 0.078582 | 0.0 | 0.02 Output | 0.00018932 | 0.00018932 | 0.00018932 | 0.0 | 0.00 Modify | 0.39076 | 0.39076 | 0.39076 | 0.0 | 0.10 Other | | 0.05889 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.717489479661, Press = -1.96922905460191 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8197.7773 -8197.7773 -8278.9381 -8278.9381 314.1007 314.1007 24107.575 24107.575 497.07441 497.07441 45000 -8200.1788 -8200.1788 -8281.573 -8281.573 315.00389 315.00389 24132.122 24132.122 -1104.1259 -1104.1259 Loop time of 385.122 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 106.978 hours/ns, 2.597 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 | 384.61 | 384.61 | 384.61 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076747 | 0.076747 | 0.076747 | 0.0 | 0.02 Output | 0.00015461 | 0.00015461 | 0.00015461 | 0.0 | 0.00 Modify | 0.38235 | 0.38235 | 0.38235 | 0.0 | 0.10 Other | | 0.05816 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.651478370696, Press = -0.540216518088111 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8200.1788 -8200.1788 -8281.573 -8281.573 315.00389 315.00389 24132.122 24132.122 -1104.1259 -1104.1259 46000 -8202.1314 -8202.1314 -8282.4159 -8282.4159 310.70969 310.70969 24087.006 24087.006 2218.8308 2218.8308 Loop time of 390.14 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.372 hours/ns, 2.563 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 | 389.62 | 389.62 | 389.62 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077704 | 0.077704 | 0.077704 | 0.0 | 0.02 Output | 0.00015406 | 0.00015406 | 0.00015406 | 0.0 | 0.00 Modify | 0.3856 | 0.3856 | 0.3856 | 0.0 | 0.10 Other | | 0.05743 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.624520412728, Press = -3.10869945457429 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8202.1314 -8202.1314 -8282.4159 -8282.4159 310.70969 310.70969 24087.006 24087.006 2218.8308 2218.8308 47000 -8200.2448 -8200.2448 -8280.3039 -8280.3039 309.83727 309.83727 24131.636 24131.636 -1999.6368 -1999.6368 Loop time of 399.353 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 110.931 hours/ns, 2.504 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 | 398.82 | 398.82 | 398.82 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080414 | 0.080414 | 0.080414 | 0.0 | 0.02 Output | 0.0001524 | 0.0001524 | 0.0001524 | 0.0 | 0.00 Modify | 0.39842 | 0.39842 | 0.39842 | 0.0 | 0.10 Other | | 0.05878 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.533958289761, Press = 0.32562249073425 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8200.2448 -8200.2448 -8280.3039 -8280.3039 309.83727 309.83727 24131.636 24131.636 -1999.6368 -1999.6368 48000 -8200.2098 -8200.2098 -8281.1155 -8281.1155 313.11313 313.11313 24100.351 24100.351 977.92056 977.92056 Loop time of 396.356 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.099 hours/ns, 2.523 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 | 395.82 | 395.82 | 395.82 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079328 | 0.079328 | 0.079328 | 0.0 | 0.02 Output | 0.0001521 | 0.0001521 | 0.0001521 | 0.0 | 0.00 Modify | 0.39519 | 0.39519 | 0.39519 | 0.0 | 0.10 Other | | 0.05843 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.490023932933, Press = -2.12390493406934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8200.2098 -8200.2098 -8281.1155 -8281.1155 313.11313 313.11313 24100.351 24100.351 977.92056 977.92056 49000 -8197.8923 -8197.8923 -8278.3685 -8278.3685 311.45134 311.45134 24134.605 24134.605 -2093.6873 -2093.6873 Loop time of 394.985 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.718 hours/ns, 2.532 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 | 394.45 | 394.45 | 394.45 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079069 | 0.079069 | 0.079069 | 0.0 | 0.02 Output | 0.00030035 | 0.00030035 | 0.00030035 | 0.0 | 0.00 Modify | 0.39534 | 0.39534 | 0.39534 | 0.0 | 0.10 Other | | 0.059 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432196115736, Press = 0.634494021400051 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8197.8923 -8197.8923 -8278.3685 -8278.3685 311.45134 311.45134 24134.605 24134.605 -2093.6873 -2093.6873 50000 -8199.823 -8199.823 -8280.6328 -8280.6328 312.7423 312.7423 24109.207 24109.207 319.77421 319.77421 Loop time of 401.959 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.655 hours/ns, 2.488 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 | 401.41 | 401.41 | 401.41 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080757 | 0.080757 | 0.080757 | 0.0 | 0.02 Output | 0.00020553 | 0.00020553 | 0.00020553 | 0.0 | 0.00 Modify | 0.40386 | 0.40386 | 0.40386 | 0.0 | 0.10 Other | | 0.0594 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430732072124, Press = -2.43328158833589 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8199.823 -8199.823 -8280.6328 -8280.6328 312.7423 312.7423 24109.207 24109.207 319.77421 319.77421 51000 -8195.2233 -8195.2233 -8277.9019 -8277.9019 319.97479 319.97479 24122.166 24122.166 -794.93186 -794.93186 Loop time of 393.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.413 hours/ns, 2.539 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 | 393.36 | 393.36 | 393.36 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078832 | 0.078832 | 0.078832 | 0.0 | 0.02 Output | 0.0001535 | 0.0001535 | 0.0001535 | 0.0 | 0.00 Modify | 0.39155 | 0.39155 | 0.39155 | 0.0 | 0.10 Other | | 0.05797 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.446676344293, Press = -0.70339915235045 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8195.2233 -8195.2233 -8277.9019 -8277.9019 319.97479 319.97479 24122.166 24122.166 -794.93186 -794.93186 52000 -8200.6047 -8200.6047 -8284.4926 -8284.4926 324.65481 324.65481 24083.438 24083.438 2231.9017 2231.9017 Loop time of 389.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.297 hours/ns, 2.565 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 | 389.34 | 389.34 | 389.34 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078413 | 0.078413 | 0.078413 | 0.0 | 0.02 Output | 0.00020602 | 0.00020602 | 0.00020602 | 0.0 | 0.00 Modify | 0.38686 | 0.38686 | 0.38686 | 0.0 | 0.10 Other | | 0.058 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.487763739174, Press = -1.19464102072514 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8200.6047 -8200.6047 -8284.4926 -8284.4926 324.65481 324.65481 24083.438 24083.438 2231.9017 2231.9017 53000 -8197.5414 -8197.5414 -8277.2216 -8277.2216 308.37038 308.37038 24149.169 24149.169 -3582.4793 -3582.4793 Loop time of 390.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.347 hours/ns, 2.564 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 | 389.53 | 389.53 | 389.53 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078354 | 0.078354 | 0.078354 | 0.0 | 0.02 Output | 0.00015484 | 0.00015484 | 0.00015484 | 0.0 | 0.00 Modify | 0.38637 | 0.38637 | 0.38637 | 0.0 | 0.10 Other | | 0.05829 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.52568427152, Press = -1.10932568022174 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8197.5414 -8197.5414 -8277.2216 -8277.2216 308.37038 308.37038 24149.169 24149.169 -3582.4793 -3582.4793 54000 -8197.8075 -8197.8075 -8280.4977 -8280.4977 320.01989 320.01989 24088.736 24088.736 1621.562 1621.562 Loop time of 392.804 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.112 hours/ns, 2.546 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 | 392.28 | 392.28 | 392.28 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07858 | 0.07858 | 0.07858 | 0.0 | 0.02 Output | 0.00015503 | 0.00015503 | 0.00015503 | 0.0 | 0.00 Modify | 0.3881 | 0.3881 | 0.3881 | 0.0 | 0.10 Other | | 0.05801 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.520293675911, Press = -0.613063024245435 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8197.8075 -8197.8075 -8280.4977 -8280.4977 320.01989 320.01989 24088.736 24088.736 1621.562 1621.562 55000 -8202.4756 -8202.4756 -8283.495 -8283.495 313.55325 313.55325 24104.073 24104.073 1052.7152 1052.7152 Loop time of 392.778 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.105 hours/ns, 2.546 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 | 392.25 | 392.25 | 392.25 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078215 | 0.078215 | 0.078215 | 0.0 | 0.02 Output | 0.00028039 | 0.00028039 | 0.00028039 | 0.0 | 0.00 Modify | 0.39008 | 0.39008 | 0.39008 | 0.0 | 0.10 Other | | 0.0576 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.528492738274, Press = -0.7850277026496 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8202.4756 -8202.4756 -8283.495 -8283.495 313.55325 313.55325 24104.073 24104.073 1052.7152 1052.7152 56000 -8200.1278 -8200.1278 -8282.1598 -8282.1598 317.47254 317.47254 24110.804 24110.804 231.94852 231.94852 Loop time of 391.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 108.849 hours/ns, 2.552 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 | 391.33 | 391.33 | 391.33 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079379 | 0.079379 | 0.079379 | 0.0 | 0.02 Output | 0.00015422 | 0.00015422 | 0.00015422 | 0.0 | 0.00 Modify | 0.39169 | 0.39169 | 0.39169 | 0.0 | 0.10 Other | | 0.05797 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.554005982213, Press = -1.44392295798645 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8200.1278 -8200.1278 -8282.1598 -8282.1598 317.47254 317.47254 24110.804 24110.804 231.94852 231.94852 57000 -8200.8166 -8200.8166 -8281.6194 -8281.6194 312.71535 312.71535 24127.305 24127.305 -2028.1851 -2028.1851 Loop time of 387.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.223 ns/day, 107.736 hours/ns, 2.578 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 | 387.33 | 387.33 | 387.33 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077558 | 0.077558 | 0.077558 | 0.0 | 0.02 Output | 0.00015387 | 0.00015387 | 0.00015387 | 0.0 | 0.00 Modify | 0.38443 | 0.38443 | 0.38443 | 0.0 | 0.10 Other | | 0.05759 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.57371730094, Press = -0.638360338522024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8200.8166 -8200.8166 -8281.6194 -8281.6194 312.71535 312.71535 24127.305 24127.305 -2028.1851 -2028.1851 58000 -8197.5153 -8197.5153 -8280.061 -8280.061 319.46052 319.46052 24066.852 24066.852 3822.613 3822.613 Loop time of 389.265 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.129 hours/ns, 2.569 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 | 388.74 | 388.74 | 388.74 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078951 | 0.078951 | 0.078951 | 0.0 | 0.02 Output | 0.0001546 | 0.0001546 | 0.0001546 | 0.0 | 0.00 Modify | 0.38505 | 0.38505 | 0.38505 | 0.0 | 0.10 Other | | 0.05817 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.61858220508, Press = -1.59737451313219 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8197.5153 -8197.5153 -8280.061 -8280.061 319.46052 319.46052 24066.852 24066.852 3822.613 3822.613 59000 -8198.29 -8198.29 -8281.3006 -8281.3006 321.2595 321.2595 24157.89 24157.89 -3652.7895 -3652.7895 Loop time of 385.829 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 107.175 hours/ns, 2.592 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 | 385.31 | 385.31 | 385.31 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077507 | 0.077507 | 0.077507 | 0.0 | 0.02 Output | 0.00015518 | 0.00015518 | 0.00015518 | 0.0 | 0.00 Modify | 0.38196 | 0.38196 | 0.38196 | 0.0 | 0.10 Other | | 0.05763 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.62772703834, Press = -1.30748318060541 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8198.29 -8198.29 -8281.3006 -8281.3006 321.2595 321.2595 24157.89 24157.89 -3652.7895 -3652.7895 60000 -8202.4496 -8202.4496 -8280.3632 -8280.3632 301.53387 301.53387 24088.658 24088.658 1982.0758 1982.0758 Loop time of 391.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.792 hours/ns, 2.553 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 | 391.13 | 391.13 | 391.13 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078319 | 0.078319 | 0.078319 | 0.0 | 0.02 Output | 0.00015454 | 0.00015454 | 0.00015454 | 0.0 | 0.00 Modify | 0.38653 | 0.38653 | 0.38653 | 0.0 | 0.10 Other | | 0.05838 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.650743943918, Press = -0.454638150642318 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8202.4496 -8202.4496 -8280.3632 -8280.3632 301.53387 301.53387 24088.658 24088.658 1982.0758 1982.0758 61000 -8202.6177 -8202.6177 -8283.2003 -8283.2003 311.8627 311.8627 24119.924 24119.924 -888.68923 -888.68923 Loop time of 389.96 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.322 hours/ns, 2.564 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 | 389.44 | 389.44 | 389.44 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077695 | 0.077695 | 0.077695 | 0.0 | 0.02 Output | 0.00015289 | 0.00015289 | 0.00015289 | 0.0 | 0.00 Modify | 0.38373 | 0.38373 | 0.38373 | 0.0 | 0.10 Other | | 0.05817 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.634649402383, Press = -1.57499286415592 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8202.6177 -8202.6177 -8283.2003 -8283.2003 311.8627 311.8627 24119.924 24119.924 -888.68923 -888.68923 62000 -8198.4986 -8198.4986 -8280.204 -8280.204 316.20828 316.20828 24093.698 24093.698 1395.3455 1395.3455 Loop time of 393.525 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.313 hours/ns, 2.541 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 | 392.99 | 392.99 | 392.99 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078742 | 0.078742 | 0.078742 | 0.0 | 0.02 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.3935 | 0.3935 | 0.3935 | 0.0 | 0.10 Other | | 0.05822 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.57911939364, Press = 0.142986200550127 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8198.4986 -8198.4986 -8280.204 -8280.204 316.20828 316.20828 24093.698 24093.698 1395.3455 1395.3455 63000 -8202.2328 -8202.2328 -8281.3255 -8281.3255 306.09685 306.09685 24145.295 24145.295 -2553.0262 -2553.0262 Loop time of 391.347 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.708 hours/ns, 2.555 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 | 390.83 | 390.83 | 390.83 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077246 | 0.077246 | 0.077246 | 0.0 | 0.02 Output | 0.00015467 | 0.00015467 | 0.00015467 | 0.0 | 0.00 Modify | 0.38713 | 0.38713 | 0.38713 | 0.0 | 0.10 Other | | 0.05771 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.538901342548, Press = -2.43295876169177 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8202.2328 -8202.2328 -8281.3255 -8281.3255 306.09685 306.09685 24145.295 24145.295 -2553.0262 -2553.0262 64000 -8200.5963 -8200.5963 -8281.1078 -8281.1078 311.58771 311.58771 24090.856 24090.856 1219.7814 1219.7814 Loop time of 391.681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.800 hours/ns, 2.553 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 | 391.16 | 391.16 | 391.16 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077385 | 0.077385 | 0.077385 | 0.0 | 0.02 Output | 0.00015296 | 0.00015296 | 0.00015296 | 0.0 | 0.00 Modify | 0.38762 | 0.38762 | 0.38762 | 0.0 | 0.10 Other | | 0.05831 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.545172430896, Press = 0.506539840603987 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8200.5963 -8200.5963 -8281.1078 -8281.1078 311.58771 311.58771 24090.856 24090.856 1219.7814 1219.7814 65000 -8198.238 -8198.238 -8278.6778 -8278.6778 311.3103 311.3103 24122.002 24122.002 -1409.1425 -1409.1425 Loop time of 390.091 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.358 hours/ns, 2.564 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 | 389.56 | 389.56 | 389.56 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077617 | 0.077617 | 0.077617 | 0.0 | 0.02 Output | 0.00019205 | 0.00019205 | 0.00019205 | 0.0 | 0.00 Modify | 0.38997 | 0.38997 | 0.38997 | 0.0 | 0.10 Other | | 0.05811 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.56220953132, Press = -2.25698979567193 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8198.238 -8198.238 -8278.6778 -8278.6778 311.3103 311.3103 24122.002 24122.002 -1409.1425 -1409.1425 66000 -8201.6687 -8201.6687 -8282.7177 -8282.7177 313.66781 313.66781 24100.154 24100.154 405.07065 405.07065 Loop time of 388.507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 107.919 hours/ns, 2.574 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 | 387.99 | 387.99 | 387.99 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076228 | 0.076228 | 0.076228 | 0.0 | 0.02 Output | 0.00015318 | 0.00015318 | 0.00015318 | 0.0 | 0.00 Modify | 0.38395 | 0.38395 | 0.38395 | 0.0 | 0.10 Other | | 0.0579 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.602961261416, Press = -0.391500697613537 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8201.6687 -8201.6687 -8282.7177 -8282.7177 313.66781 313.66781 24100.154 24100.154 405.07065 405.07065 67000 -8202.0742 -8202.0742 -8280.5167 -8280.5167 303.58053 303.58053 24102.276 24102.276 921.56371 921.56371 Loop time of 390.505 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.474 hours/ns, 2.561 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 | 389.99 | 389.99 | 389.99 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077462 | 0.077462 | 0.077462 | 0.0 | 0.02 Output | 0.00015304 | 0.00015304 | 0.00015304 | 0.0 | 0.00 Modify | 0.38094 | 0.38094 | 0.38094 | 0.0 | 0.10 Other | | 0.05766 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.606020149647, Press = -1.5191967287762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8202.0742 -8202.0742 -8280.5167 -8280.5167 303.58053 303.58053 24102.276 24102.276 921.56371 921.56371 68000 -8200.0454 -8200.0454 -8280.6581 -8280.6581 311.97936 311.97936 24098.565 24098.565 1285.0592 1285.0592 Loop time of 389.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.272 hours/ns, 2.566 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 | 389.25 | 389.25 | 389.25 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077649 | 0.077649 | 0.077649 | 0.0 | 0.02 Output | 0.00015541 | 0.00015541 | 0.00015541 | 0.0 | 0.00 Modify | 0.38829 | 0.38829 | 0.38829 | 0.0 | 0.10 Other | | 0.0584 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.547417265664, Press = 0.272448972321743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8200.0454 -8200.0454 -8280.6581 -8280.6581 311.97936 311.97936 24098.565 24098.565 1285.0592 1285.0592 69000 -8201.8956 -8201.8956 -8280.4903 -8280.4903 304.16946 304.16946 24134.593 24134.593 -2165.7954 -2165.7954 Loop time of 388.796 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 107.999 hours/ns, 2.572 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 | 388.27 | 388.27 | 388.27 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077165 | 0.077165 | 0.077165 | 0.0 | 0.02 Output | 0.00015385 | 0.00015385 | 0.00015385 | 0.0 | 0.00 Modify | 0.38812 | 0.38812 | 0.38812 | 0.0 | 0.10 Other | | 0.0586 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.535767917926, Press = -2.01722060965742 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8201.8956 -8201.8956 -8280.4903 -8280.4903 304.16946 304.16946 24134.593 24134.593 -2165.7954 -2165.7954 70000 -8193.1418 -8193.1418 -8277.2947 -8277.2947 325.68063 325.68063 24108.745 24108.745 460.89254 460.89254 Loop time of 389.788 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.275 hours/ns, 2.565 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 | 389.26 | 389.26 | 389.26 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078453 | 0.078453 | 0.078453 | 0.0 | 0.02 Output | 0.00018338 | 0.00018338 | 0.00018338 | 0.0 | 0.00 Modify | 0.38785 | 0.38785 | 0.38785 | 0.0 | 0.10 Other | | 0.05776 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.564305201512, Press = 0.0932203457613173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8193.1418 -8193.1418 -8277.2947 -8277.2947 325.68063 325.68063 24108.745 24108.745 460.89254 460.89254 71000 -8200.3103 -8200.3103 -8282.2566 -8282.2566 317.1404 317.1404 24109.512 24109.512 320.61589 320.61589 Loop time of 391.067 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.630 hours/ns, 2.557 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 | 390.55 | 390.55 | 390.55 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077645 | 0.077645 | 0.077645 | 0.0 | 0.02 Output | 0.0001528 | 0.0001528 | 0.0001528 | 0.0 | 0.00 Modify | 0.38524 | 0.38524 | 0.38524 | 0.0 | 0.10 Other | | 0.0576 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998.0 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.589358923567, Press = -1.18629436591089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8200.3103 -8200.3103 -8282.2566 -8282.2566 317.1404 317.1404 24109.512 24109.512 320.61589 320.61589 72000 -8198.2135 -8198.2135 -8280.938 -8280.938 320.15218 320.15218 24132.825 24132.825 -1700.3138 -1700.3138 Loop time of 394.315 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.532 hours/ns, 2.536 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 | 393.79 | 393.79 | 393.79 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078001 | 0.078001 | 0.078001 | 0.0 | 0.02 Output | 0.00015186 | 0.00015186 | 0.00015186 | 0.0 | 0.00 Modify | 0.38544 | 0.38544 | 0.38544 | 0.0 | 0.10 Other | | 0.0581 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.615960055944, Press = -1.2055068871369 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8198.2135 -8198.2135 -8280.938 -8280.938 320.15218 320.15218 24132.825 24132.825 -1700.3138 -1700.3138 73000 -8198.8024 -8198.8024 -8279.371 -8279.371 311.80867 311.80867 24073.027 24073.027 2235.8132 2235.8132 Loop time of 391.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 108.884 hours/ns, 2.551 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 | 391.46 | 391.46 | 391.46 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077227 | 0.077227 | 0.077227 | 0.0 | 0.02 Output | 0.0001895 | 0.0001895 | 0.0001895 | 0.0 | 0.00 Modify | 0.38954 | 0.38954 | 0.38954 | 0.0 | 0.10 Other | | 0.05857 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.58664143629, Press = 0.110533830764912 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8198.8024 -8198.8024 -8279.371 -8279.371 311.80867 311.80867 24073.027 24073.027 2235.8132 2235.8132 74000 -8203.9947 -8203.9947 -8281.8673 -8281.8673 301.37502 301.37502 24147.386 24147.386 -3441.6715 -3441.6715 Loop time of 390.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.488 hours/ns, 2.560 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 | 390.04 | 390.04 | 390.04 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077928 | 0.077928 | 0.077928 | 0.0 | 0.02 Output | 0.00015249 | 0.00015249 | 0.00015249 | 0.0 | 0.00 Modify | 0.38337 | 0.38337 | 0.38337 | 0.0 | 0.10 Other | | 0.05774 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.543930136244, Press = -1.4917203625228 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8203.9947 -8203.9947 -8281.8673 -8281.8673 301.37502 301.37502 24147.386 24147.386 -3441.6715 -3441.6715 75000 -8200.6415 -8200.6415 -8282.1488 -8282.1488 315.44169 315.44169 24109.827 24109.827 -119.5169 -119.5169 Loop time of 391.124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.645 hours/ns, 2.557 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 | 390.6 | 390.6 | 390.6 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078313 | 0.078313 | 0.078313 | 0.0 | 0.02 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.38926 | 0.38926 | 0.38926 | 0.0 | 0.10 Other | | 0.05761 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.5234783872, Press = -0.285141078194713 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8200.6415 -8200.6415 -8282.1488 -8282.1488 315.44169 315.44169 24109.827 24109.827 -119.5169 -119.5169 76000 -8197.0774 -8197.0774 -8279.5353 -8279.5353 319.12073 319.12073 24109.828 24109.828 306.68144 306.68144 Loop time of 386.433 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 107.342 hours/ns, 2.588 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 | 385.91 | 385.91 | 385.91 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076122 | 0.076122 | 0.076122 | 0.0 | 0.02 Output | 0.00015677 | 0.00015677 | 0.00015677 | 0.0 | 0.00 Modify | 0.38408 | 0.38408 | 0.38408 | 0.0 | 0.10 Other | | 0.05827 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.518635766549, Press = -1.13628341925831 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8197.0774 -8197.0774 -8279.5353 -8279.5353 319.12073 319.12073 24109.828 24109.828 306.68144 306.68144 77000 -8201.4962 -8201.4962 -8281.761 -8281.761 310.63301 310.63301 24089.811 24089.811 1571.557 1571.557 Loop time of 393.14 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.206 hours/ns, 2.544 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 | 392.61 | 392.61 | 392.61 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07805 | 0.07805 | 0.07805 | 0.0 | 0.02 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.3909 | 0.3909 | 0.3909 | 0.0 | 0.10 Other | | 0.0589 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.533043525846, Press = -0.251223051314623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8201.4962 -8201.4962 -8281.761 -8281.761 310.63301 310.63301 24089.811 24089.811 1571.557 1571.557 78000 -8199.0606 -8199.0606 -8280.8041 -8280.8041 316.35589 316.35589 24143.766 24143.766 -2480.1131 -2480.1131 Loop time of 384.578 on 1 procs for 1000 steps with 2000 atoms Performance: 0.225 ns/day, 106.827 hours/ns, 2.600 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 | 384.06 | 384.06 | 384.06 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076571 | 0.076571 | 0.076571 | 0.0 | 0.02 Output | 0.0002025 | 0.0002025 | 0.0002025 | 0.0 | 0.00 Modify | 0.38007 | 0.38007 | 0.38007 | 0.0 | 0.10 Other | | 0.05783 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.569115940005, Press = -1.09548579903337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8199.0606 -8199.0606 -8280.8041 -8280.8041 316.35589 316.35589 24143.766 24143.766 -2480.1131 -2480.1131 79000 -8200.4394 -8200.4394 -8278.2838 -8278.2838 301.2659 301.2659 24047.589 24047.589 4987.8458 4987.8458 Loop time of 380.242 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.623 hours/ns, 2.630 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 | 379.74 | 379.74 | 379.74 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075585 | 0.075585 | 0.075585 | 0.0 | 0.02 Output | 0.00015362 | 0.00015362 | 0.00015362 | 0.0 | 0.00 Modify | 0.37128 | 0.37128 | 0.37128 | 0.0 | 0.10 Other | | 0.05743 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.557055461543, Press = -1.39566511257588 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8200.4394 -8200.4394 -8278.2838 -8278.2838 301.2659 301.2659 24047.589 24047.589 4987.8458 4987.8458 80000 -8199.7824 -8199.7824 -8282.2542 -8282.2542 319.17438 319.17438 24137.1 24137.1 -1767.1023 -1767.1023 Loop time of 380.62 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.728 hours/ns, 2.627 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 | 380.11 | 380.11 | 380.11 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075697 | 0.075697 | 0.075697 | 0.0 | 0.02 Output | 0.00020693 | 0.00020693 | 0.00020693 | 0.0 | 0.00 Modify | 0.37271 | 0.37271 | 0.37271 | 0.0 | 0.10 Other | | 0.05769 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.540417937521, Press = -0.20186331521824 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8199.7824 -8199.7824 -8282.2542 -8282.2542 319.17438 319.17438 24137.1 24137.1 -1767.1023 -1767.1023 81000 -8200.2056 -8200.2056 -8281.4126 -8281.4126 314.27943 314.27943 24083.488 24083.488 2864.6345 2864.6345 Loop time of 384.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.225 ns/day, 106.809 hours/ns, 2.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.99 | 383.99 | 383.99 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077645 | 0.077645 | 0.077645 | 0.0 | 0.02 Output | 0.00015389 | 0.00015389 | 0.00015389 | 0.0 | 0.00 Modify | 0.38238 | 0.38238 | 0.38238 | 0.0 | 0.10 Other | | 0.05768 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.509989524359, Press = -0.765650486196564 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8200.2056 -8200.2056 -8281.4126 -8281.4126 314.27943 314.27943 24083.488 24083.488 2864.6345 2864.6345 82000 -8201.7719 -8201.7719 -8281.4695 -8281.4695 308.438 308.438 24139.113 24139.113 -2776.7234 -2776.7234 Loop time of 388.283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.223 ns/day, 107.856 hours/ns, 2.575 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 | 387.76 | 387.76 | 387.76 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077031 | 0.077031 | 0.077031 | 0.0 | 0.02 Output | 0.00015405 | 0.00015405 | 0.00015405 | 0.0 | 0.00 Modify | 0.38437 | 0.38437 | 0.38437 | 0.0 | 0.10 Other | | 0.05814 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.525755096658, Press = -0.444186622645678 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8201.7719 -8201.7719 -8281.4695 -8281.4695 308.438 308.438 24139.113 24139.113 -2776.7234 -2776.7234 83000 -8200.1179 -8200.1179 -8280.0764 -8280.0764 309.44798 309.44798 24080.219 24080.219 2561.6683 2561.6683 Loop time of 392.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.022 hours/ns, 2.548 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 | 391.95 | 391.95 | 391.95 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078072 | 0.078072 | 0.078072 | 0.0 | 0.02 Output | 0.00017575 | 0.00017575 | 0.00017575 | 0.0 | 0.00 Modify | 0.39123 | 0.39123 | 0.39123 | 0.0 | 0.10 Other | | 0.05847 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.548573729903, Press = -1.04044354951442 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8200.1179 -8200.1179 -8280.0764 -8280.0764 309.44798 309.44798 24080.219 24080.219 2561.6683 2561.6683 84000 -8200.4178 -8200.4178 -8281.1694 -8281.1694 312.51728 312.51728 24171.257 24171.257 -5000.3663 -5000.3663 Loop time of 382.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 106.379 hours/ns, 2.611 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 | 382.45 | 382.45 | 382.45 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076704 | 0.076704 | 0.076704 | 0.0 | 0.02 Output | 0.00020104 | 0.00020104 | 0.00020104 | 0.0 | 0.00 Modify | 0.37777 | 0.37777 | 0.37777 | 0.0 | 0.10 Other | | 0.05748 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.577306504568, Press = -0.678517979498653 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8200.4178 -8200.4178 -8281.1694 -8281.1694 312.51728 312.51728 24171.257 24171.257 -5000.3663 -5000.3663 85000 -8197.5382 -8197.5382 -8279.0008 -8279.0008 315.26878 315.26878 24089.526 24089.526 1943.4573 1943.4573 Loop time of 388.265 on 1 procs for 1000 steps with 2000 atoms Performance: 0.223 ns/day, 107.851 hours/ns, 2.576 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 | 387.74 | 387.74 | 387.74 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077397 | 0.077397 | 0.077397 | 0.0 | 0.02 Output | 0.00015558 | 0.00015558 | 0.00015558 | 0.0 | 0.00 Modify | 0.38621 | 0.38621 | 0.38621 | 0.0 | 0.10 Other | | 0.05792 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.585246154264, Press = -0.460756404780065 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8197.5382 -8197.5382 -8279.0008 -8279.0008 315.26878 315.26878 24089.526 24089.526 1943.4573 1943.4573 86000 -8204.6361 -8204.6361 -8283.6582 -8283.6582 305.82383 305.82383 24116.879 24116.879 -402.54693 -402.54693 Loop time of 394.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.715 hours/ns, 2.532 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 | 394.44 | 394.44 | 394.44 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078002 | 0.078002 | 0.078002 | 0.0 | 0.02 Output | 0.00015021 | 0.00015021 | 0.00015021 | 0.0 | 0.00 Modify | 0.3933 | 0.3933 | 0.3933 | 0.0 | 0.10 Other | | 0.05887 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.558727020725, Press = -0.60961860376823 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8204.6361 -8204.6361 -8283.6582 -8283.6582 305.82383 305.82383 24116.879 24116.879 -402.54693 -402.54693 87000 -8200.6779 -8200.6779 -8282.9271 -8282.9271 318.31291 318.31291 24112.23 24112.23 -245.56118 -245.56118 Loop time of 396.003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.001 hours/ns, 2.525 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 | 395.47 | 395.47 | 395.47 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078811 | 0.078811 | 0.078811 | 0.0 | 0.02 Output | 0.00015323 | 0.00015323 | 0.00015323 | 0.0 | 0.00 Modify | 0.3977 | 0.3977 | 0.3977 | 0.0 | 0.10 Other | | 0.05868 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.542086933744, Press = -0.125961434053054 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8200.6779 -8200.6779 -8282.9271 -8282.9271 318.31291 318.31291 24112.23 24112.23 -245.56118 -245.56118 88000 -8201.924 -8201.924 -8283.0022 -8283.0022 313.78075 313.78075 24099.697 24099.697 1048.3736 1048.3736 Loop time of 390.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.581 hours/ns, 2.558 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 | 390.36 | 390.36 | 390.36 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078461 | 0.078461 | 0.078461 | 0.0 | 0.02 Output | 0.00015417 | 0.00015417 | 0.00015417 | 0.0 | 0.00 Modify | 0.38989 | 0.38989 | 0.38989 | 0.0 | 0.10 Other | | 0.05801 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.53429109448, Press = -1.70985673708707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8201.924 -8201.924 -8283.0022 -8283.0022 313.78075 313.78075 24099.697 24099.697 1048.3736 1048.3736 89000 -8197.3985 -8197.3985 -8279.633 -8279.633 318.25606 318.25606 24127.062 24127.062 -1156.4852 -1156.4852 Loop time of 393.343 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.262 hours/ns, 2.542 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 | 392.82 | 392.82 | 392.82 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077251 | 0.077251 | 0.077251 | 0.0 | 0.02 Output | 0.00015303 | 0.00015303 | 0.00015303 | 0.0 | 0.00 Modify | 0.3857 | 0.3857 | 0.3857 | 0.0 | 0.10 Other | | 0.05771 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.556154707086, Press = 0.670236334643617 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8197.3985 -8197.3985 -8279.633 -8279.633 318.25606 318.25606 24127.062 24127.062 -1156.4852 -1156.4852 90000 -8199.9725 -8199.9725 -8280.7343 -8280.7343 312.5566 312.5566 24086.144 24086.144 1808.6273 1808.6273 Loop time of 392.047 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 108.902 hours/ns, 2.551 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 | 391.52 | 391.52 | 391.52 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07855 | 0.07855 | 0.07855 | 0.0 | 0.02 Output | 0.00019934 | 0.00019934 | 0.00019934 | 0.0 | 0.00 Modify | 0.38895 | 0.38895 | 0.38895 | 0.0 | 0.10 Other | | 0.05824 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998.0 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.571322875512, Press = -1.01432465642402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8199.9725 -8199.9725 -8280.7343 -8280.7343 312.5566 312.5566 24086.144 24086.144 1808.6273 1808.6273 91000 -8202.8272 -8202.8272 -8282.9041 -8282.9041 309.90593 309.90593 24132.55 24132.55 -1597.6323 -1597.6323 Loop time of 399.122 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 110.867 hours/ns, 2.505 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 | 398.59 | 398.59 | 398.59 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078684 | 0.078684 | 0.078684 | 0.0 | 0.02 Output | 0.00016927 | 0.00016927 | 0.00016927 | 0.0 | 0.00 Modify | 0.39074 | 0.39074 | 0.39074 | 0.0 | 0.10 Other | | 0.05805 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.578846030894, Press = -0.79505288606319 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8202.8272 -8202.8272 -8282.9041 -8282.9041 309.90593 309.90593 24132.55 24132.55 -1597.6323 -1597.6323 92000 -8199.5469 -8199.5469 -8282.0013 -8282.0013 319.10683 319.10683 24072.508 24072.508 3020.6993 3020.6993 Loop time of 395.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 109.905 hours/ns, 2.527 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 | 395.13 | 395.13 | 395.13 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078181 | 0.078181 | 0.078181 | 0.0 | 0.02 Output | 0.00015635 | 0.00015635 | 0.00015635 | 0.0 | 0.00 Modify | 0.3908 | 0.3908 | 0.3908 | 0.0 | 0.10 Other | | 0.058 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.562897009456, Press = 0.0053165460107376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8199.5469 -8199.5469 -8282.0013 -8282.0013 319.10683 319.10683 24072.508 24072.508 3020.6993 3020.6993 93000 -8199.6758 -8199.6758 -8280.8013 -8280.8013 313.96386 313.96386 24129.766 24129.766 -1684.3113 -1684.3113 Loop time of 393.996 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.443 hours/ns, 2.538 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 | 393.47 | 393.47 | 393.47 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078001 | 0.078001 | 0.078001 | 0.0 | 0.02 Output | 0.00014891 | 0.00014891 | 0.00014891 | 0.0 | 0.00 Modify | 0.38906 | 0.38906 | 0.38906 | 0.0 | 0.10 Other | | 0.05812 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.522527797883, Press = -0.695580092995423 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8199.6758 -8199.6758 -8280.8013 -8280.8013 313.96386 313.96386 24129.766 24129.766 -1684.3113 -1684.3113 94000 -8203.6589 -8203.6589 -8283.9941 -8283.9941 310.90572 310.90572 24100.76 24100.76 730.10732 730.10732 Loop time of 399.046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.846 hours/ns, 2.506 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 | 398.51 | 398.51 | 398.51 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079849 | 0.079849 | 0.079849 | 0.0 | 0.02 Output | 0.00015501 | 0.00015501 | 0.00015501 | 0.0 | 0.00 Modify | 0.39657 | 0.39657 | 0.39657 | 0.0 | 0.10 Other | | 0.0581 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.503764080698, Press = -0.15799545416754 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8203.6589 -8203.6589 -8283.9941 -8283.9941 310.90572 310.90572 24100.76 24100.76 730.10732 730.10732 95000 -8198.9646 -8198.9646 -8279.3381 -8279.3381 311.05376 311.05376 24116.537 24116.537 -280.08064 -280.08064 Loop time of 394.999 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.722 hours/ns, 2.532 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 | 394.47 | 394.47 | 394.47 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078344 | 0.078344 | 0.078344 | 0.0 | 0.02 Output | 0.00015381 | 0.00015381 | 0.00015381 | 0.0 | 0.00 Modify | 0.39332 | 0.39332 | 0.39332 | 0.0 | 0.10 Other | | 0.05888 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.493635211085, Press = -0.559807747332015 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8198.9646 -8198.9646 -8279.3381 -8279.3381 311.05376 311.05376 24116.537 24116.537 -280.08064 -280.08064 96000 -8196.6327 -8196.6327 -8280.5781 -8280.5781 324.87754 324.87754 24107.382 24107.382 414.22769 414.22769 Loop time of 393.865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.407 hours/ns, 2.539 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 | 393.34 | 393.34 | 393.34 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078395 | 0.078395 | 0.078395 | 0.0 | 0.02 Output | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.00 Modify | 0.39027 | 0.39027 | 0.39027 | 0.0 | 0.10 Other | | 0.05808 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.502725526363, Press = -0.787888653725161 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8196.6327 -8196.6327 -8280.5781 -8280.5781 324.87754 324.87754 24107.382 24107.382 414.22769 414.22769 97000 -8201.5497 -8201.5497 -8281.8741 -8281.8741 310.86372 310.86372 24096.399 24096.399 1076.6352 1076.6352 Loop time of 392.812 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.115 hours/ns, 2.546 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 | 392.29 | 392.29 | 392.29 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078296 | 0.078296 | 0.078296 | 0.0 | 0.02 Output | 0.00020429 | 0.00020429 | 0.00020429 | 0.0 | 0.00 Modify | 0.38826 | 0.38826 | 0.38826 | 0.0 | 0.10 Other | | 0.05795 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.521525352608, Press = 0.154871437870611 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8201.5497 -8201.5497 -8281.8741 -8281.8741 310.86372 310.86372 24096.399 24096.399 1076.6352 1076.6352 98000 -8196.6231 -8196.6231 -8279.6413 -8279.6413 321.28889 321.28889 24120.458 24120.458 -679.12621 -679.12621 Loop time of 396.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.092 hours/ns, 2.523 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 | 395.79 | 395.79 | 395.79 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07891 | 0.07891 | 0.07891 | 0.0 | 0.02 Output | 0.00015329 | 0.00015329 | 0.00015329 | 0.0 | 0.00 Modify | 0.39883 | 0.39883 | 0.39883 | 0.0 | 0.10 Other | | 0.05916 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.54474887573, Press = -0.611640413089901 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8196.6231 -8196.6231 -8279.6413 -8279.6413 321.28889 321.28889 24120.458 24120.458 -679.12621 -679.12621 99000 -8199.3682 -8199.3682 -8281.5008 -8281.5008 317.86158 317.86158 24103.575 24103.575 565.83639 565.83639 Loop time of 389.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.239 hours/ns, 2.566 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 | 389.14 | 389.14 | 389.14 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076914 | 0.076914 | 0.076914 | 0.0 | 0.02 Output | 0.00020473 | 0.00020473 | 0.00020473 | 0.0 | 0.00 Modify | 0.38519 | 0.38519 | 0.38519 | 0.0 | 0.10 Other | | 0.05805 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.536759429973, Press = -0.26656878719352 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8199.3682 -8199.3682 -8281.5008 -8281.5008 317.86158 317.86158 24103.575 24103.575 565.83639 565.83639 100000 -8199.421 -8199.421 -8281.2632 -8281.2632 316.73754 316.73754 24113.772 24113.772 -240.83595 -240.83595 Loop time of 390.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.399 hours/ns, 2.563 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 | 389.71 | 389.71 | 389.71 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077941 | 0.077941 | 0.077941 | 0.0 | 0.02 Output | 0.00015321 | 0.00015321 | 0.00015321 | 0.0 | 0.00 Modify | 0.38868 | 0.38868 | 0.38868 | 0.0 | 0.10 Other | | 0.05785 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.512984389924, Press = -1.06335514956943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8199.421 -8199.421 -8281.2632 -8281.2632 316.73754 316.73754 24113.772 24113.772 -240.83595 -240.83595 101000 -8199.5528 -8199.5528 -8281.5638 -8281.5638 317.39107 317.39107 24132.416 24132.416 -2383.884 -2383.884 Loop time of 393.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.226 hours/ns, 2.543 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 | 392.69 | 392.69 | 392.69 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078004 | 0.078004 | 0.078004 | 0.0 | 0.02 Output | 0.00020698 | 0.00020698 | 0.00020698 | 0.0 | 0.00 Modify | 0.38933 | 0.38933 | 0.38933 | 0.0 | 0.10 Other | | 0.05827 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.480700739877, Press = -0.0497418631590504 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8199.5528 -8199.5528 -8281.5638 -8281.5638 317.39107 317.39107 24132.416 24132.416 -2383.884 -2383.884 102000 -8200.9873 -8200.9873 -8284.143 -8284.143 321.8211 321.8211 24072.189 24072.189 3212.0429 3212.0429 Loop time of 394.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.647 hours/ns, 2.533 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 | 394.2 | 394.2 | 394.2 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078527 | 0.078527 | 0.078527 | 0.0 | 0.02 Output | 0.00015249 | 0.00015249 | 0.00015249 | 0.0 | 0.00 Modify | 0.39626 | 0.39626 | 0.39626 | 0.0 | 0.10 Other | | 0.059 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.470023860974, Press = -0.918281927107827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8200.9873 -8200.9873 -8284.143 -8284.143 321.8211 321.8211 24072.189 24072.189 3212.0429 3212.0429 103000 -8198.7933 -8198.7933 -8280.5415 -8280.5415 316.37401 316.37401 24139.529 24139.529 -1942.2891 -1942.2891 Loop time of 390.259 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.405 hours/ns, 2.562 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 | 389.74 | 389.74 | 389.74 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07692 | 0.07692 | 0.07692 | 0.0 | 0.02 Output | 0.00015205 | 0.00015205 | 0.00015205 | 0.0 | 0.00 Modify | 0.38628 | 0.38628 | 0.38628 | 0.0 | 0.10 Other | | 0.05803 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469408692468, Press = 0.160089819498126 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8198.7933 -8198.7933 -8280.5415 -8280.5415 316.37401 316.37401 24139.529 24139.529 -1942.2891 -1942.2891 104000 -8199.9486 -8199.9486 -8280.1714 -8280.1714 310.4704 310.4704 24090.793 24090.793 1503.5346 1503.5346 Loop time of 391.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.753 hours/ns, 2.554 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 | 390.99 | 390.99 | 390.99 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077869 | 0.077869 | 0.077869 | 0.0 | 0.02 Output | 0.00015285 | 0.00015285 | 0.00015285 | 0.0 | 0.00 Modify | 0.3843 | 0.3843 | 0.3843 | 0.0 | 0.10 Other | | 0.05809 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998.0 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.438846742513, Press = -0.791551212625825 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8199.9486 -8199.9486 -8280.1714 -8280.1714 310.4704 310.4704 24090.793 24090.793 1503.5346 1503.5346 105000 -8203.2075 -8203.2075 -8284.3803 -8284.3803 314.14729 314.14729 24084.802 24084.802 1593.5169 1593.5169 Loop time of 387.164 on 1 procs for 1000 steps with 2000 atoms Performance: 0.223 ns/day, 107.546 hours/ns, 2.583 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 | 386.65 | 386.65 | 386.65 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076631 | 0.076631 | 0.076631 | 0.0 | 0.02 Output | 0.00020606 | 0.00020606 | 0.00020606 | 0.0 | 0.00 Modify | 0.38204 | 0.38204 | 0.38204 | 0.0 | 0.10 Other | | 0.05746 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423119997278, Press = -0.202971687840105 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8203.2075 -8203.2075 -8284.3803 -8284.3803 314.14729 314.14729 24084.802 24084.802 1593.5169 1593.5169 106000 -8197.6747 -8197.6747 -8276.5908 -8276.5908 305.41358 305.41358 24121.344 24121.344 -1532.2607 -1532.2607 Loop time of 387.169 on 1 procs for 1000 steps with 2000 atoms Performance: 0.223 ns/day, 107.547 hours/ns, 2.583 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 | 386.65 | 386.65 | 386.65 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077103 | 0.077103 | 0.077103 | 0.0 | 0.02 Output | 0.00018803 | 0.00018803 | 0.00018803 | 0.0 | 0.00 Modify | 0.38108 | 0.38108 | 0.38108 | 0.0 | 0.10 Other | | 0.05787 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403592857066, Press = -0.393640070542838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8197.6747 -8197.6747 -8276.5908 -8276.5908 305.41358 305.41358 24121.344 24121.344 -1532.2607 -1532.2607 107000 -8197.0533 -8197.0533 -8281.5031 -8281.5031 326.82947 326.82947 24103.186 24103.186 407.67442 407.67442 Loop time of 389.457 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.182 hours/ns, 2.568 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 | 388.93 | 388.93 | 388.93 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077744 | 0.077744 | 0.077744 | 0.0 | 0.02 Output | 0.00015193 | 0.00015193 | 0.00015193 | 0.0 | 0.00 Modify | 0.38851 | 0.38851 | 0.38851 | 0.0 | 0.10 Other | | 0.05814 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409675376542, Press = -0.676284904546572 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8197.0533 -8197.0533 -8281.5031 -8281.5031 326.82947 326.82947 24103.186 24103.186 407.67442 407.67442 108000 -8202.14 -8202.14 -8280.8121 -8280.8121 304.46898 304.46898 24114.749 24114.749 -630.13914 -630.13914 Loop time of 386.344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 107.318 hours/ns, 2.588 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 | 385.83 | 385.83 | 385.83 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077461 | 0.077461 | 0.077461 | 0.0 | 0.02 Output | 0.00015628 | 0.00015628 | 0.00015628 | 0.0 | 0.00 Modify | 0.38337 | 0.38337 | 0.38337 | 0.0 | 0.10 Other | | 0.05769 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4284019232, Press = -0.208848120740417 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8202.14 -8202.14 -8280.8121 -8280.8121 304.46898 304.46898 24114.749 24114.749 -630.13914 -630.13914 109000 -8198.2778 -8198.2778 -8279.8608 -8279.8608 315.73444 315.73444 24099.709 24099.709 322.99523 322.99523 Loop time of 390.778 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.549 hours/ns, 2.559 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 | 390.25 | 390.25 | 390.25 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077931 | 0.077931 | 0.077931 | 0.0 | 0.02 Output | 0.00015245 | 0.00015245 | 0.00015245 | 0.0 | 0.00 Modify | 0.38766 | 0.38766 | 0.38766 | 0.0 | 0.10 Other | | 0.05809 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.434822054109, Press = -1.03266059500252 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8198.2778 -8198.2778 -8279.8608 -8279.8608 315.73444 315.73444 24099.709 24099.709 322.99523 322.99523 110000 -8197.3954 -8197.3954 -8279.2938 -8279.2938 316.9551 316.9551 24121.571 24121.571 -799.78048 -799.78048 Loop time of 381.467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 105.963 hours/ns, 2.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 380.96 | 380.96 | 380.96 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075956 | 0.075956 | 0.075956 | 0.0 | 0.02 Output | 0.00015338 | 0.00015338 | 0.00015338 | 0.0 | 0.00 Modify | 0.37515 | 0.37515 | 0.37515 | 0.0 | 0.10 Other | | 0.05764 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.452580050083, Press = 0.0802841830786399 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8197.3954 -8197.3954 -8279.2938 -8279.2938 316.9551 316.9551 24121.571 24121.571 -799.78048 -799.78048 111000 -8203.4825 -8203.4825 -8285.1731 -8285.1731 316.1511 316.1511 24084.553 24084.553 2490.3676 2490.3676 Loop time of 384.923 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 106.923 hours/ns, 2.598 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 | 384.41 | 384.41 | 384.41 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076352 | 0.076352 | 0.076352 | 0.0 | 0.02 Output | 0.00015159 | 0.00015159 | 0.00015159 | 0.0 | 0.00 Modify | 0.37703 | 0.37703 | 0.37703 | 0.0 | 0.10 Other | | 0.05727 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437196274342, Press = -0.689252631151058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8203.4825 -8203.4825 -8285.1731 -8285.1731 316.1511 316.1511 24084.553 24084.553 2490.3676 2490.3676 112000 -8200.3973 -8200.3973 -8279.287 -8279.287 305.31148 305.31148 24175.136 24175.136 -5808.7744 -5808.7744 Loop time of 391.094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.637 hours/ns, 2.557 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 | 390.57 | 390.57 | 390.57 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0771 | 0.0771 | 0.0771 | 0.0 | 0.02 Output | 0.0001528 | 0.0001528 | 0.0001528 | 0.0 | 0.00 Modify | 0.38591 | 0.38591 | 0.38591 | 0.0 | 0.10 Other | | 0.05835 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.422422588052, Press = -0.556824621092578 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8200.3973 -8200.3973 -8279.287 -8279.287 305.31148 305.31148 24175.136 24175.136 -5808.7744 -5808.7744 113000 -8198.9069 -8198.9069 -8281.0386 -8281.0386 317.85816 317.85816 24041.473 24041.473 5820.1676 5820.1676 Loop time of 397.435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.399 hours/ns, 2.516 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 | 396.9 | 396.9 | 396.9 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078038 | 0.078038 | 0.078038 | 0.0 | 0.02 Output | 0.0001927 | 0.0001927 | 0.0001927 | 0.0 | 0.00 Modify | 0.39681 | 0.39681 | 0.39681 | 0.0 | 0.10 Other | | 0.05902 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418568407722, Press = -0.262263379546781 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8198.9069 -8198.9069 -8281.0386 -8281.0386 317.85816 317.85816 24041.473 24041.473 5820.1676 5820.1676 114000 -8200.2304 -8200.2304 -8281.3691 -8281.3691 314.01496 314.01496 24131.774 24131.774 -1736.4493 -1736.4493 Loop time of 398.193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.609 hours/ns, 2.511 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 | 397.66 | 397.66 | 397.66 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079672 | 0.079672 | 0.079672 | 0.0 | 0.02 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.3999 | 0.3999 | 0.3999 | 0.0 | 0.10 Other | | 0.05836 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.439429028548, Press = -0.631135920772682 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8200.2304 -8200.2304 -8281.3691 -8281.3691 314.01496 314.01496 24131.774 24131.774 -1736.4493 -1736.4493 115000 -8197.8751 -8197.8751 -8279.1261 -8279.1261 314.44985 314.44985 24092.32 24092.32 1066.5742 1066.5742 Loop time of 402.808 on 1 procs for 1000 steps with 2000 atoms Performance: 0.214 ns/day, 111.891 hours/ns, 2.483 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 | 402.27 | 402.27 | 402.27 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079724 | 0.079724 | 0.079724 | 0.0 | 0.02 Output | 0.00015449 | 0.00015449 | 0.00015449 | 0.0 | 0.00 Modify | 0.3987 | 0.3987 | 0.3987 | 0.0 | 0.10 Other | | 0.05861 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.438442493092, Press = -0.0691975667529767 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8197.8751 -8197.8751 -8279.1261 -8279.1261 314.44985 314.44985 24092.32 24092.32 1066.5742 1066.5742 116000 -8197.1754 -8197.1754 -8280.0087 -8280.0087 320.57368 320.57368 24117.015 24117.015 -618.2255 -618.2255 Loop time of 392.003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 108.890 hours/ns, 2.551 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 | 391.48 | 391.48 | 391.48 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077288 | 0.077288 | 0.077288 | 0.0 | 0.02 Output | 0.00015356 | 0.00015356 | 0.00015356 | 0.0 | 0.00 Modify | 0.38759 | 0.38759 | 0.38759 | 0.0 | 0.10 Other | | 0.05801 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442332917745, Press = -0.635147812604977 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8197.1754 -8197.1754 -8280.0087 -8280.0087 320.57368 320.57368 24117.015 24117.015 -618.2255 -618.2255 117000 -8201.0637 -8201.0637 -8281.1397 -8281.1397 309.90265 309.90265 24113.123 24113.123 -732.20205 -732.20205 Loop time of 396.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.098 hours/ns, 2.523 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 | 395.82 | 395.82 | 395.82 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07777 | 0.07777 | 0.07777 | 0.0 | 0.02 Output | 0.00020575 | 0.00020575 | 0.00020575 | 0.0 | 0.00 Modify | 0.39073 | 0.39073 | 0.39073 | 0.0 | 0.10 Other | | 0.05812 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462390611837, Press = 0.334029284958675 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8201.0637 -8201.0637 -8281.1397 -8281.1397 309.90265 309.90265 24113.123 24113.123 -732.20205 -732.20205 118000 -8199.4537 -8199.4537 -8282.2542 -8282.2542 320.44639 320.44639 24102.02 24102.02 549.38297 549.38297 Loop time of 397.786 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.496 hours/ns, 2.514 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 | 397.26 | 397.26 | 397.26 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078397 | 0.078397 | 0.078397 | 0.0 | 0.02 Output | 0.0001526 | 0.0001526 | 0.0001526 | 0.0 | 0.00 Modify | 0.39321 | 0.39321 | 0.39321 | 0.0 | 0.10 Other | | 0.05834 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.470743970078, Press = -1.26710899450655 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8199.4537 -8199.4537 -8282.2542 -8282.2542 320.44639 320.44639 24102.02 24102.02 549.38297 549.38297 119000 -8201.1298 -8201.1298 -8281.6573 -8281.6573 311.64989 311.64989 24119.393 24119.393 -1015.9147 -1015.9147 Loop time of 397.793 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.498 hours/ns, 2.514 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 | 397.26 | 397.26 | 397.26 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078801 | 0.078801 | 0.078801 | 0.0 | 0.02 Output | 0.00015459 | 0.00015459 | 0.00015459 | 0.0 | 0.00 Modify | 0.39837 | 0.39837 | 0.39837 | 0.0 | 0.10 Other | | 0.05894 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.491072308688, Press = 0.0417772634114387 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8201.1298 -8201.1298 -8281.6573 -8281.6573 311.64989 311.64989 24119.393 24119.393 -1015.9147 -1015.9147 120000 -8198.3238 -8198.3238 -8279.1275 -8279.1275 312.71853 312.71853 24083.703 24083.703 2193.9106 2193.9106 Loop time of 393.708 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.363 hours/ns, 2.540 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 | 393.18 | 393.18 | 393.18 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079723 | 0.079723 | 0.079723 | 0.0 | 0.02 Output | 0.0002039 | 0.0002039 | 0.0002039 | 0.0 | 0.00 Modify | 0.39319 | 0.39319 | 0.39319 | 0.0 | 0.10 Other | | 0.05793 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.500953706415, Press = -0.589494480672709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8198.3238 -8198.3238 -8279.1275 -8279.1275 312.71853 312.71853 24083.703 24083.703 2193.9106 2193.9106 121000 -8200.92 -8200.92 -8281.8192 -8281.8192 313.0882 313.0882 24137.526 24137.526 -2272.4636 -2272.4636 Loop time of 397.764 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.490 hours/ns, 2.514 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 | 397.23 | 397.23 | 397.23 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078084 | 0.078084 | 0.078084 | 0.0 | 0.02 Output | 0.00015226 | 0.00015226 | 0.00015226 | 0.0 | 0.00 Modify | 0.39374 | 0.39374 | 0.39374 | 0.0 | 0.10 Other | | 0.05843 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.493742865213, Press = -0.274739232853977 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8200.92 -8200.92 -8281.8192 -8281.8192 313.0882 313.0882 24137.526 24137.526 -2272.4636 -2272.4636 122000 -8198.574 -8198.574 -8279.5812 -8279.5812 313.50624 313.50624 24059.378 24059.378 4350.1717 4350.1717 Loop time of 397.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.387 hours/ns, 2.516 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 | 396.86 | 396.86 | 396.86 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078431 | 0.078431 | 0.078431 | 0.0 | 0.02 Output | 0.00015334 | 0.00015334 | 0.00015334 | 0.0 | 0.00 Modify | 0.39896 | 0.39896 | 0.39896 | 0.0 | 0.10 Other | | 0.05889 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479181895387, Press = -0.428938876189208 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8198.574 -8198.574 -8279.5812 -8279.5812 313.50624 313.50624 24059.378 24059.378 4350.1717 4350.1717 123000 -8198.9557 -8198.9557 -8280.2484 -8280.2484 314.61102 314.61102 24145.753 24145.753 -2609.5915 -2609.5915 Loop time of 396.356 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.099 hours/ns, 2.523 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 | 395.83 | 395.83 | 395.83 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07786 | 0.07786 | 0.07786 | 0.0 | 0.02 Output | 0.00015311 | 0.00015311 | 0.00015311 | 0.0 | 0.00 Modify | 0.39213 | 0.39213 | 0.39213 | 0.0 | 0.10 Other | | 0.05898 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459253055255, Press = -0.194633891444712 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8198.9557 -8198.9557 -8280.2484 -8280.2484 314.61102 314.61102 24145.753 24145.753 -2609.5915 -2609.5915 124000 -8201.7379 -8201.7379 -8281.717 -8281.717 309.52726 309.52726 24094.437 24094.437 1905.8329 1905.8329 Loop time of 405.476 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.632 hours/ns, 2.466 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 404.93 | 404.93 | 404.93 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079788 | 0.079788 | 0.079788 | 0.0 | 0.02 Output | 0.00015269 | 0.00015269 | 0.00015269 | 0.0 | 0.00 Modify | 0.40414 | 0.40414 | 0.40414 | 0.0 | 0.10 Other | | 0.05883 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458249791199, Press = -0.351263785920326 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8201.7379 -8201.7379 -8281.717 -8281.717 309.52726 309.52726 24094.437 24094.437 1905.8329 1905.8329 125000 -8198.5886 -8198.5886 -8278.8936 -8278.8936 310.78863 310.78863 24124.146 24124.146 -1263.1312 -1263.1312 Loop time of 396.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.181 hours/ns, 2.521 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 | 396.12 | 396.12 | 396.12 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07905 | 0.07905 | 0.07905 | 0.0 | 0.02 Output | 0.00024603 | 0.00024603 | 0.00024603 | 0.0 | 0.00 Modify | 0.39226 | 0.39226 | 0.39226 | 0.0 | 0.10 Other | | 0.05828 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.460549652712, Press = -0.328903997122526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8198.5886 -8198.5886 -8278.8936 -8278.8936 310.78863 310.78863 24124.146 24124.146 -1263.1312 -1263.1312 126000 -8201.0995 -8201.0995 -8282.9531 -8282.9531 316.78188 316.78188 24120.524 24120.524 -960.62298 -960.62298 Loop time of 401.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.640 hours/ns, 2.488 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 | 401.36 | 401.36 | 401.36 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078927 | 0.078927 | 0.078927 | 0.0 | 0.02 Output | 0.00015372 | 0.00015372 | 0.00015372 | 0.0 | 0.00 Modify | 0.40311 | 0.40311 | 0.40311 | 0.0 | 0.10 Other | | 0.05901 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45632841094, Press = -0.101924582392719 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8201.0995 -8201.0995 -8282.9531 -8282.9531 316.78188 316.78188 24120.524 24120.524 -960.62298 -960.62298 127000 -8199.0991 -8199.0991 -8279.8149 -8279.8149 312.37857 312.37857 24091.853 24091.853 1573.5603 1573.5603 Loop time of 394.784 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.662 hours/ns, 2.533 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 | 394.26 | 394.26 | 394.26 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077664 | 0.077664 | 0.077664 | 0.0 | 0.02 Output | 0.00015302 | 0.00015302 | 0.00015302 | 0.0 | 0.00 Modify | 0.38977 | 0.38977 | 0.38977 | 0.0 | 0.10 Other | | 0.05774 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.481794281923, Press = -0.865840898498794 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8199.0991 -8199.0991 -8279.8149 -8279.8149 312.37857 312.37857 24091.853 24091.853 1573.5603 1573.5603 128000 -8198.757 -8198.757 -8279.4075 -8279.4075 312.12583 312.12583 24150.053 24150.053 -3299.1745 -3299.1745 Loop time of 395.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 109.938 hours/ns, 2.527 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 | 395.25 | 395.25 | 395.25 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077371 | 0.077371 | 0.077371 | 0.0 | 0.02 Output | 0.00015384 | 0.00015384 | 0.00015384 | 0.0 | 0.00 Modify | 0.39277 | 0.39277 | 0.39277 | 0.0 | 0.10 Other | | 0.05887 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.478264281066, Press = 0.351537430874125 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8198.757 -8198.757 -8279.4075 -8279.4075 312.12583 312.12583 24150.053 24150.053 -3299.1745 -3299.1745 129000 -8205.245 -8205.245 -8284.2671 -8284.2671 305.82365 305.82365 24076.256 24076.256 2911.1731 2911.1731 Loop time of 395.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.737 hours/ns, 2.531 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 | 394.53 | 394.53 | 394.53 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077183 | 0.077183 | 0.077183 | 0.0 | 0.02 Output | 0.0001527 | 0.0001527 | 0.0001527 | 0.0 | 0.00 Modify | 0.39053 | 0.39053 | 0.39053 | 0.0 | 0.10 Other | | 0.05848 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.461295540098, Press = -0.67063753138934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8205.245 -8205.245 -8284.2671 -8284.2671 305.82365 305.82365 24076.256 24076.256 2911.1731 2911.1731 130000 -8198.7787 -8198.7787 -8280.5365 -8280.5365 316.41088 316.41088 24155.993 24155.993 -3447.3871 -3447.3871 Loop time of 395.248 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.791 hours/ns, 2.530 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 | 394.72 | 394.72 | 394.72 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077332 | 0.077332 | 0.077332 | 0.0 | 0.02 Output | 0.00015494 | 0.00015494 | 0.00015494 | 0.0 | 0.00 Modify | 0.38896 | 0.38896 | 0.38896 | 0.0 | 0.10 Other | | 0.05765 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.449394171474, Press = -0.146615586413184 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8198.7787 -8198.7787 -8280.5365 -8280.5365 316.41088 316.41088 24155.993 24155.993 -3447.3871 -3447.3871 131000 -8203.7871 -8203.7871 -8282.0931 -8282.0931 303.0525 303.0525 24092.368 24092.368 1486.6205 1486.6205 Loop time of 393.678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.355 hours/ns, 2.540 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 | 393.15 | 393.15 | 393.15 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077462 | 0.077462 | 0.077462 | 0.0 | 0.02 Output | 0.00015393 | 0.00015393 | 0.00015393 | 0.0 | 0.00 Modify | 0.39118 | 0.39118 | 0.39118 | 0.0 | 0.10 Other | | 0.05851 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425368210515, Press = -0.299564476581251 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8203.7871 -8203.7871 -8282.0931 -8282.0931 303.0525 303.0525 24092.368 24092.368 1486.6205 1486.6205 132000 -8201.0845 -8201.0845 -8283.2212 -8283.2212 317.87755 317.87755 24123.932 24123.932 -798.08071 -798.08071 Loop time of 398.416 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.671 hours/ns, 2.510 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 | 397.88 | 397.88 | 397.88 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078751 | 0.078751 | 0.078751 | 0.0 | 0.02 Output | 0.00019123 | 0.00019123 | 0.00019123 | 0.0 | 0.00 Modify | 0.39822 | 0.39822 | 0.39822 | 0.0 | 0.10 Other | | 0.05905 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420855743997, Press = -0.166230622587379 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8201.0845 -8201.0845 -8283.2212 -8283.2212 317.87755 317.87755 24123.932 24123.932 -798.08071 -798.08071 133000 -8198.7924 -8198.7924 -8279.7818 -8279.7818 313.43719 313.43719 24102.616 24102.616 849.27587 849.27587 Loop time of 396.478 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.133 hours/ns, 2.522 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 | 395.95 | 395.95 | 395.95 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078269 | 0.078269 | 0.078269 | 0.0 | 0.02 Output | 0.0001529 | 0.0001529 | 0.0001529 | 0.0 | 0.00 Modify | 0.3927 | 0.3927 | 0.3927 | 0.0 | 0.10 Other | | 0.05869 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40715777825, Press = 0.123018771020482 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8198.7924 -8198.7924 -8279.7818 -8279.7818 313.43719 313.43719 24102.616 24102.616 849.27587 849.27587 134000 -8202.9194 -8202.9194 -8281.7527 -8281.7527 305.09318 305.09318 24136.638 24136.638 -2112.7353 -2112.7353 Loop time of 402.019 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.672 hours/ns, 2.487 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 | 401.48 | 401.48 | 401.48 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079202 | 0.079202 | 0.079202 | 0.0 | 0.02 Output | 0.0001525 | 0.0001525 | 0.0001525 | 0.0 | 0.00 Modify | 0.39856 | 0.39856 | 0.39856 | 0.0 | 0.10 Other | | 0.05933 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407791935541, Press = -0.844797290267094 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8202.9194 -8202.9194 -8281.7527 -8281.7527 305.09318 305.09318 24136.638 24136.638 -2112.7353 -2112.7353 135000 -8199.694 -8199.694 -8280.1589 -8280.1589 311.40745 311.40745 24102.775 24102.775 1058.3717 1058.3717 Loop time of 401.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.418 hours/ns, 2.493 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 | 400.57 | 400.57 | 400.57 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07924 | 0.07924 | 0.07924 | 0.0 | 0.02 Output | 0.00015086 | 0.00015086 | 0.00015086 | 0.0 | 0.00 Modify | 0.40064 | 0.40064 | 0.40064 | 0.0 | 0.10 Other | | 0.05883 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.386790257347, Press = 0.301865701063125 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8199.694 -8199.694 -8280.1589 -8280.1589 311.40745 311.40745 24102.775 24102.775 1058.3717 1058.3717 136000 -8202.4842 -8202.4842 -8282.24 -8282.24 308.66339 308.66339 24120.944 24120.944 -699.09396 -699.09396 Loop time of 397.378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.383 hours/ns, 2.516 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 | 396.85 | 396.85 | 396.85 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078372 | 0.078372 | 0.078372 | 0.0 | 0.02 Output | 0.00015493 | 0.00015493 | 0.00015493 | 0.0 | 0.00 Modify | 0.39339 | 0.39339 | 0.39339 | 0.0 | 0.10 Other | | 0.05885 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382407902868, Press = -0.460034695302131 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8202.4842 -8202.4842 -8282.24 -8282.24 308.66339 308.66339 24120.944 24120.944 -699.09396 -699.09396 137000 -8199.7883 -8199.7883 -8281.0968 -8281.0968 314.67213 314.67213 24119.501 24119.501 -445.25594 -445.25594 Loop time of 393.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.432 hours/ns, 2.538 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 | 393.43 | 393.43 | 393.43 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077838 | 0.077838 | 0.077838 | 0.0 | 0.02 Output | 0.0001523 | 0.0001523 | 0.0001523 | 0.0 | 0.00 Modify | 0.38946 | 0.38946 | 0.38946 | 0.0 | 0.10 Other | | 0.05812 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.36204538576, Press = -0.149356556657638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8199.7883 -8199.7883 -8281.0968 -8281.0968 314.67213 314.67213 24119.501 24119.501 -445.25594 -445.25594 138000 -8199.9376 -8199.9376 -8279.769 -8279.769 308.95606 308.95606 24089.492 24089.492 2017.6573 2017.6573 Loop time of 394.025 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.451 hours/ns, 2.538 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 | 393.5 | 393.5 | 393.5 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077951 | 0.077951 | 0.077951 | 0.0 | 0.02 Output | 0.00015408 | 0.00015408 | 0.00015408 | 0.0 | 0.00 Modify | 0.3887 | 0.3887 | 0.3887 | 0.0 | 0.10 Other | | 0.0583 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372697905864, Press = -0.523235532177095 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8199.9376 -8199.9376 -8279.769 -8279.769 308.95606 308.95606 24089.492 24089.492 2017.6573 2017.6573 139000 -8199.0541 -8199.0541 -8280.3396 -8280.3396 314.58321 314.58321 24141.092 24141.092 -1891.8737 -1891.8737 Loop time of 397.784 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.495 hours/ns, 2.514 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 | 397.25 | 397.25 | 397.25 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078229 | 0.078229 | 0.078229 | 0.0 | 0.02 Output | 0.0001517 | 0.0001517 | 0.0001517 | 0.0 | 0.00 Modify | 0.39661 | 0.39661 | 0.39661 | 0.0 | 0.10 Other | | 0.05912 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378681023764, Press = 0.427791850038725 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8199.0541 -8199.0541 -8280.3396 -8280.3396 314.58321 314.58321 24141.092 24141.092 -1891.8737 -1891.8737 140000 -8202.8382 -8202.8382 -8282.6848 -8282.6848 309.01458 309.01458 24093.865 24093.865 1887.5993 1887.5993 Loop time of 398.467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.685 hours/ns, 2.510 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 | 397.93 | 397.93 | 397.93 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078507 | 0.078507 | 0.078507 | 0.0 | 0.02 Output | 0.00015938 | 0.00015938 | 0.00015938 | 0.0 | 0.00 Modify | 0.39534 | 0.39534 | 0.39534 | 0.0 | 0.10 Other | | 0.05876 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.386284962398, Press = -0.411821116857799 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8202.8382 -8202.8382 -8282.6848 -8282.6848 309.01458 309.01458 24093.865 24093.865 1887.5993 1887.5993 141000 -8197.9032 -8197.9032 -8278.0545 -8278.0545 310.19379 310.19379 24125.234 24125.234 -1569.297 -1569.297 Loop time of 402.79 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.886 hours/ns, 2.483 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 | 402.25 | 402.25 | 402.25 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078842 | 0.078842 | 0.078842 | 0.0 | 0.02 Output | 0.0002059 | 0.0002059 | 0.0002059 | 0.0 | 0.00 Modify | 0.40177 | 0.40177 | 0.40177 | 0.0 | 0.10 Other | | 0.05878 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.373710732628, Press = -0.327462183242595 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8197.9032 -8197.9032 -8278.0545 -8278.0545 310.19379 310.19379 24125.234 24125.234 -1569.297 -1569.297 142000 -8201.9463 -8201.9463 -8282.1714 -8282.1714 310.47968 310.47968 24103.593 24103.593 105.25553 105.25553 Loop time of 399.833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.065 hours/ns, 2.501 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 | 399.3 | 399.3 | 399.3 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078361 | 0.078361 | 0.078361 | 0.0 | 0.02 Output | 0.00016658 | 0.00016658 | 0.00016658 | 0.0 | 0.00 Modify | 0.39654 | 0.39654 | 0.39654 | 0.0 | 0.10 Other | | 0.05838 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.369924124097, Press = -0.165258954397536 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8201.9463 -8201.9463 -8282.1714 -8282.1714 310.47968 310.47968 24103.593 24103.593 105.25553 105.25553 143000 -8196.9881 -8196.9881 -8277.1788 -8277.1788 310.34626 310.34626 24139.057 24139.057 -3149.139 -3149.139 Loop time of 400.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.333 hours/ns, 2.495 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 | 400.26 | 400.26 | 400.26 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078681 | 0.078681 | 0.078681 | 0.0 | 0.02 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.39594 | 0.39594 | 0.39594 | 0.0 | 0.10 Other | | 0.05874 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.375593973981, Press = -0.0820868025895573 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8196.9881 -8196.9881 -8277.1788 -8277.1788 310.34626 310.34626 24139.057 24139.057 -3149.139 -3149.139 144000 -8200.9323 -8200.9323 -8280.291 -8280.291 307.12619 307.12619 24070.139 24070.139 2899.551 2899.551 Loop time of 395.813 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 109.948 hours/ns, 2.526 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 | 395.29 | 395.29 | 395.29 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077323 | 0.077323 | 0.077323 | 0.0 | 0.02 Output | 0.00020511 | 0.00020511 | 0.00020511 | 0.0 | 0.00 Modify | 0.38944 | 0.38944 | 0.38944 | 0.0 | 0.10 Other | | 0.05835 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.361547515244, Press = -0.493309812351891 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8200.9323 -8200.9323 -8280.291 -8280.291 307.12619 307.12619 24070.139 24070.139 2899.551 2899.551 145000 -8200.3663 -8200.3663 -8281.1821 -8281.1821 312.76551 312.76551 24145.058 24145.058 -2744.2458 -2744.2458 Loop time of 398.576 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.716 hours/ns, 2.509 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 | 398.04 | 398.04 | 398.04 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078808 | 0.078808 | 0.078808 | 0.0 | 0.02 Output | 0.00015488 | 0.00015488 | 0.00015488 | 0.0 | 0.00 Modify | 0.39986 | 0.39986 | 0.39986 | 0.0 | 0.10 Other | | 0.05928 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.354564193183, Press = -0.0571624147359632 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8200.3663 -8200.3663 -8281.1821 -8281.1821 312.76551 312.76551 24145.058 24145.058 -2744.2458 -2744.2458 146000 -8199.9935 -8199.9935 -8282.2127 -8282.2127 318.19675 318.19675 24087.069 24087.069 1912.4797 1912.4797 Loop time of 396.581 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.161 hours/ns, 2.522 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 | 396.05 | 396.05 | 396.05 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078604 | 0.078604 | 0.078604 | 0.0 | 0.02 Output | 0.00016092 | 0.00016092 | 0.00016092 | 0.0 | 0.00 Modify | 0.39614 | 0.39614 | 0.39614 | 0.0 | 0.10 Other | | 0.05864 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 24109.8303067409 LAMMPS calculation completed