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 = 4.1605398 4.1605398 4.1605398 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.605398 41.605398 41.605398) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.605398 41.605398 41.605398) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 72019.3261787369 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_222110751402_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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11723.68 -11723.68 -11885.55 -11885.55 313.15 313.15 72019.326 72019.326 2400.708 2400.708 1000 -11547.768 -11547.768 -11713.769 -11713.769 321.14117 321.14117 72773.83 72773.83 -959.00203 -959.00203 Loop time of 78.2974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.749 hours/ns, 12.772 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.182 | 77.182 | 77.182 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21872 | 0.21872 | 0.21872 | 0.0 | 0.28 Output | 0.00032522 | 0.00032522 | 0.00032522 | 0.0 | 0.00 Modify | 0.78849 | 0.78849 | 0.78849 | 0.0 | 1.01 Other | | 0.108 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11547.768 -11547.768 -11713.769 -11713.769 321.14117 321.14117 72773.83 72773.83 -959.00203 -959.00203 2000 -11566.221 -11566.221 -11724.191 -11724.191 305.6047 305.6047 72709.214 72709.214 -744.204 -744.204 Loop time of 78.2742 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.743 hours/ns, 12.776 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.194 | 77.194 | 77.194 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21395 | 0.21395 | 0.21395 | 0.0 | 0.27 Output | 0.00027267 | 0.00027267 | 0.00027267 | 0.0 | 0.00 Modify | 0.76175 | 0.76175 | 0.76175 | 0.0 | 0.97 Other | | 0.1045 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579324.0 ave 579324 max 579324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579324 Ave neighs/atom = 144.83100 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11566.221 -11566.221 -11724.191 -11724.191 305.6047 305.6047 72709.214 72709.214 -744.204 -744.204 3000 -11555.567 -11555.567 -11716.171 -11716.171 310.69851 310.69851 72643.011 72643.011 800.84894 800.84894 Loop time of 79.4257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.063 hours/ns, 12.590 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.329 | 78.329 | 78.329 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21587 | 0.21587 | 0.21587 | 0.0 | 0.27 Output | 0.00024078 | 0.00024078 | 0.00024078 | 0.0 | 0.00 Modify | 0.77552 | 0.77552 | 0.77552 | 0.0 | 0.98 Other | | 0.1052 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578352.0 ave 578352 max 578352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578352 Ave neighs/atom = 144.58800 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) == 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11534.208 -11534.208 -11704.221 -11704.221 328.90146 328.90146 72713.202 72713.202 730.72937 730.72937 4000 -11543.931 -11543.931 -11712.013 -11712.013 325.16701 325.16701 72733.617 72733.617 -56.864348 -56.864348 Loop time of 82.4604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.906 hours/ns, 12.127 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.31 | 81.31 | 81.31 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2236 | 0.2236 | 0.2236 | 0.0 | 0.27 Output | 0.00021968 | 0.00021968 | 0.00021968 | 0.0 | 0.00 Modify | 0.81843 | 0.81843 | 0.81843 | 0.0 | 0.99 Other | | 0.1082 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579818.0 ave 579818 max 579818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579818 Ave neighs/atom = 144.95450 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11543.931 -11543.931 -11712.013 -11712.013 325.16701 325.16701 72733.617 72733.617 -56.864348 -56.864348 5000 -11537.573 -11537.573 -11711.752 -11711.752 336.96053 336.96053 72737.36 72737.36 -6.2696336 -6.2696336 Loop time of 88.5829 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.606 hours/ns, 11.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.421 | 87.421 | 87.421 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22476 | 0.22476 | 0.22476 | 0.0 | 0.25 Output | 0.00022382 | 0.00022382 | 0.00022382 | 0.0 | 0.00 Modify | 0.83094 | 0.83094 | 0.83094 | 0.0 | 0.94 Other | | 0.1064 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578790.0 ave 578790 max 578790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578790 Ave neighs/atom = 144.69750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.926648254002, Press = 741.387502394259 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11537.573 -11537.573 -11711.752 -11711.752 336.96053 336.96053 72737.36 72737.36 -6.2696336 -6.2696336 6000 -11535.374 -11535.374 -11706.465 -11706.465 330.98785 330.98785 72736.051 72736.051 236.73083 236.73083 Loop time of 84.6407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.511 hours/ns, 11.815 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 | 83.542 | 83.542 | 83.542 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21536 | 0.21536 | 0.21536 | 0.0 | 0.25 Output | 0.00019053 | 0.00019053 | 0.00019053 | 0.0 | 0.00 Modify | 0.78194 | 0.78194 | 0.78194 | 0.0 | 0.92 Other | | 0.1016 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578954.0 ave 578954 max 578954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578954 Ave neighs/atom = 144.73850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878429566213, Press = 1.55091728643035 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11535.374 -11535.374 -11706.465 -11706.465 330.98785 330.98785 72736.051 72736.051 236.73083 236.73083 7000 -11541.974 -11541.974 -11712.599 -11712.599 330.08548 330.08548 72696.896 72696.896 420.79096 420.79096 Loop time of 80.8574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.460 hours/ns, 12.367 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.845 | 79.845 | 79.845 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20428 | 0.20428 | 0.20428 | 0.0 | 0.25 Output | 0.00022305 | 0.00022305 | 0.00022305 | 0.0 | 0.00 Modify | 0.71137 | 0.71137 | 0.71137 | 0.0 | 0.88 Other | | 0.09675 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579656.0 ave 579656 max 579656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579656 Ave neighs/atom = 144.91400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.197678383342, Press = 10.1675957574611 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11605.346 -11605.346 -11743.521 -11743.521 267.30954 267.30954 72577.963 72577.963 -350.11079 -350.11079 8000 -11603.515 -11603.515 -11744.88 -11744.88 273.4799 273.4799 72599.358 72599.358 -749.0617 -749.0617 Loop time of 85.973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.881 hours/ns, 11.632 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.807 | 84.807 | 84.807 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22325 | 0.22325 | 0.22325 | 0.0 | 0.26 Output | 0.000232 | 0.000232 | 0.000232 | 0.0 | 0.00 Modify | 0.83402 | 0.83402 | 0.83402 | 0.0 | 0.97 Other | | 0.1085 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577024.0 ave 577024 max 577024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577024 Ave neighs/atom = 144.25600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206363117111, Press = 4.36638225267241 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11603.515 -11603.515 -11744.88 -11744.88 273.4799 273.4799 72599.358 72599.358 -749.0617 -749.0617 9000 -11600.338 -11600.338 -11740.864 -11740.864 271.85738 271.85738 72630.15 72630.15 -899.19403 -899.19403 Loop time of 88.2079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.502 hours/ns, 11.337 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.02 | 87.02 | 87.02 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22872 | 0.22872 | 0.22872 | 0.0 | 0.26 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.84987 | 0.84987 | 0.84987 | 0.0 | 0.96 Other | | 0.1093 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576652.0 ave 576652 max 576652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576652 Ave neighs/atom = 144.16300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.978686487341, Press = 3.04762266175377 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11600.338 -11600.338 -11740.864 -11740.864 271.85738 271.85738 72630.15 72630.15 -899.19403 -899.19403 10000 -11599.041 -11599.041 -11741.109 -11741.109 274.84126 274.84126 72681.195 72681.195 -1689.3215 -1689.3215 Loop time of 88.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.524 hours/ns, 11.327 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.096 | 87.096 | 87.096 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22891 | 0.22891 | 0.22891 | 0.0 | 0.26 Output | 0.00022327 | 0.00022327 | 0.00022327 | 0.0 | 0.00 Modify | 0.85278 | 0.85278 | 0.85278 | 0.0 | 0.97 Other | | 0.109 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576784.0 ave 576784 max 576784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576784 Ave neighs/atom = 144.19600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.922891124464, Press = 2.36607599618119 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11599.041 -11599.041 -11741.109 -11741.109 274.84126 274.84126 72681.195 72681.195 -1689.3215 -1689.3215 11000 -11601.688 -11601.688 -11742.394 -11742.394 272.20486 272.20486 72597.479 72597.479 -511.35655 -511.35655 Loop time of 88.1397 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.483 hours/ns, 11.346 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.945 | 86.945 | 86.945 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2313 | 0.2313 | 0.2313 | 0.0 | 0.26 Output | 0.00018057 | 0.00018057 | 0.00018057 | 0.0 | 0.00 Modify | 0.82015 | 0.82015 | 0.82015 | 0.0 | 0.93 Other | | 0.105 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578502.0 ave 578502 max 578502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578502 Ave neighs/atom = 144.62550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.80191137516, Press = 10.3267729935593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11537.728 -11537.728 -11712.796 -11712.796 338.68032 338.68032 72722.464 72722.464 125.31608 125.31608 12000 -11539.436 -11539.436 -11709.426 -11709.426 328.85819 328.85819 72728.848 72728.848 111.6688 111.6688 Loop time of 90.2514 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.070 hours/ns, 11.080 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.052 | 89.052 | 89.052 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22647 | 0.22647 | 0.22647 | 0.0 | 0.25 Output | 0.00022321 | 0.00022321 | 0.00022321 | 0.0 | 0.00 Modify | 0.86377 | 0.86377 | 0.86377 | 0.0 | 0.96 Other | | 0.1088 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579222.0 ave 579222 max 579222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579222 Ave neighs/atom = 144.80550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.771215526872, Press = 3.10103964108377 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11539.436 -11539.436 -11709.426 -11709.426 328.85819 328.85819 72728.848 72728.848 111.6688 111.6688 13000 -11539.777 -11539.777 -11713.16 -11713.16 335.42065 335.42065 72790.029 72790.029 -766.56856 -766.56856 Loop time of 89.4953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.965 ns/day, 24.860 hours/ns, 11.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.307 | 88.307 | 88.307 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22723 | 0.22723 | 0.22723 | 0.0 | 0.25 Output | 0.00018231 | 0.00018231 | 0.00018231 | 0.0 | 0.00 Modify | 0.85254 | 0.85254 | 0.85254 | 0.0 | 0.95 Other | | 0.108 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579622.0 ave 579622 max 579622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579622 Ave neighs/atom = 144.90550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886014409706, Press = 3.79011946091178 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11539.777 -11539.777 -11713.16 -11713.16 335.42065 335.42065 72790.029 72790.029 -766.56856 -766.56856 14000 -11537.27 -11537.27 -11711.863 -11711.863 337.76295 337.76295 72712.452 72712.452 298.54174 298.54174 Loop time of 74.2836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.634 hours/ns, 13.462 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 | 73.209 | 73.209 | 73.209 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20873 | 0.20873 | 0.20873 | 0.0 | 0.28 Output | 0.0001779 | 0.0001779 | 0.0001779 | 0.0 | 0.00 Modify | 0.76106 | 0.76106 | 0.76106 | 0.0 | 1.02 Other | | 0.105 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578284.0 ave 578284 max 578284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578284 Ave neighs/atom = 144.57100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.995446833281, Press = 3.95459738757902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11537.27 -11537.27 -11711.863 -11711.863 337.76295 337.76295 72712.452 72712.452 298.54174 298.54174 15000 -11534.245 -11534.245 -11709.889 -11709.889 339.7949 339.7949 72832.101 72832.101 -1278.9263 -1278.9263 Loop time of 74.4131 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.670 hours/ns, 13.438 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.333 | 73.333 | 73.333 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20967 | 0.20967 | 0.20967 | 0.0 | 0.28 Output | 0.00051679 | 0.00051679 | 0.00051679 | 0.0 | 0.00 Modify | 0.76419 | 0.76419 | 0.76419 | 0.0 | 1.03 Other | | 0.1054 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579220.0 ave 579220 max 579220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579220 Ave neighs/atom = 144.80500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.06158868519, Press = 4.29787305254935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11534.245 -11534.245 -11709.889 -11709.889 339.7949 339.7949 72832.101 72832.101 -1278.9263 -1278.9263 16000 -11538.491 -11538.491 -11711.921 -11711.921 335.51104 335.51104 72563.683 72563.683 2362.2376 2362.2376 Loop time of 83.6676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.241 hours/ns, 11.952 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.467 | 82.467 | 82.467 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2264 | 0.2264 | 0.2264 | 0.0 | 0.27 Output | 0.00018124 | 0.00018124 | 0.00018124 | 0.0 | 0.00 Modify | 0.86485 | 0.86485 | 0.86485 | 0.0 | 1.03 Other | | 0.1096 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578020.0 ave 578020 max 578020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578020 Ave neighs/atom = 144.50500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.987059633125, Press = 1.84766987499244 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11538.491 -11538.491 -11711.921 -11711.921 335.51104 335.51104 72563.683 72563.683 2362.2376 2362.2376 17000 -11532.671 -11532.671 -11706.839 -11706.839 336.94031 336.94031 72891.444 72891.444 -1930.8758 -1930.8758 Loop time of 89.4573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.849 hours/ns, 11.179 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.278 | 88.278 | 88.278 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22654 | 0.22654 | 0.22654 | 0.0 | 0.25 Output | 0.00018109 | 0.00018109 | 0.00018109 | 0.0 | 0.00 Modify | 0.84626 | 0.84626 | 0.84626 | 0.0 | 0.95 Other | | 0.1064 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580254.0 ave 580254 max 580254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580254 Ave neighs/atom = 145.06350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096706762054, Press = 4.40321712606688 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11532.671 -11532.671 -11706.839 -11706.839 336.94031 336.94031 72891.444 72891.444 -1930.8758 -1930.8758 18000 -11541.987 -11541.987 -11711.923 -11711.923 328.75225 328.75225 72650.063 72650.063 1186.4347 1186.4347 Loop time of 83.1073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.085 hours/ns, 12.033 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.953 | 81.953 | 81.953 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22124 | 0.22124 | 0.22124 | 0.0 | 0.27 Output | 0.00017816 | 0.00017816 | 0.00017816 | 0.0 | 0.00 Modify | 0.82592 | 0.82592 | 0.82592 | 0.0 | 0.99 Other | | 0.1072 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577956.0 ave 577956 max 577956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577956 Ave neighs/atom = 144.48900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959111442923, Press = 1.66723187218196 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11541.987 -11541.987 -11711.923 -11711.923 328.75225 328.75225 72650.063 72650.063 1186.4347 1186.4347 19000 -11539.076 -11539.076 -11708.675 -11708.675 328.10128 328.10128 72796.407 72796.407 -665.5288 -665.5288 Loop time of 75.7357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.038 hours/ns, 13.204 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 | 74.675 | 74.675 | 74.675 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20729 | 0.20729 | 0.20729 | 0.0 | 0.27 Output | 0.00023051 | 0.00023051 | 0.00023051 | 0.0 | 0.00 Modify | 0.74936 | 0.74936 | 0.74936 | 0.0 | 0.99 Other | | 0.1036 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579592.0 ave 579592 max 579592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579592 Ave neighs/atom = 144.89800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92841912414, Press = 3.81912720537957 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11539.076 -11539.076 -11708.675 -11708.675 328.10128 328.10128 72796.407 72796.407 -665.5288 -665.5288 20000 -11534.737 -11534.737 -11709.701 -11709.701 338.47966 338.47966 72731.251 72731.251 303.45661 303.45661 Loop time of 77.3723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.492 hours/ns, 12.925 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.298 | 76.298 | 76.298 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20947 | 0.20947 | 0.20947 | 0.0 | 0.27 Output | 0.00025664 | 0.00025664 | 0.00025664 | 0.0 | 0.00 Modify | 0.761 | 0.761 | 0.761 | 0.0 | 0.98 Other | | 0.1033 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578476.0 ave 578476 max 578476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578476 Ave neighs/atom = 144.61900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.083553966357, Press = 0.747045005782018 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11534.737 -11534.737 -11709.701 -11709.701 338.47966 338.47966 72731.251 72731.251 303.45661 303.45661 21000 -11534.072 -11534.072 -11706.986 -11706.986 334.51299 334.51299 72710.576 72710.576 667.64078 667.64078 Loop time of 77.4692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.519 hours/ns, 12.908 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 | 76.424 | 76.424 | 76.424 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20701 | 0.20701 | 0.20701 | 0.0 | 0.27 Output | 0.0001809 | 0.0001809 | 0.0001809 | 0.0 | 0.00 Modify | 0.73548 | 0.73548 | 0.73548 | 0.0 | 0.95 Other | | 0.1028 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578624.0 ave 578624 max 578624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578624 Ave neighs/atom = 144.65600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097040953734, Press = 3.27843396156985 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11534.072 -11534.072 -11706.986 -11706.986 334.51299 334.51299 72710.576 72710.576 667.64078 667.64078 22000 -11537.036 -11537.036 -11709.335 -11709.335 333.32325 333.32325 72762.712 72762.712 -182.36285 -182.36285 Loop time of 69.1052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.196 hours/ns, 14.471 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 | 68.108 | 68.108 | 68.108 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19712 | 0.19712 | 0.19712 | 0.0 | 0.29 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.69823 | 0.69823 | 0.69823 | 0.0 | 1.01 Other | | 0.1021 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579590.0 ave 579590 max 579590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579590 Ave neighs/atom = 144.89750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.02579078174, Press = 2.14474706730565 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11537.036 -11537.036 -11709.335 -11709.335 333.32325 333.32325 72762.712 72762.712 -182.36285 -182.36285 23000 -11536.899 -11536.899 -11710.379 -11710.379 335.60896 335.60896 72727.93 72727.93 141.97607 141.97607 Loop time of 76.1623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.156 hours/ns, 13.130 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.099 | 75.099 | 75.099 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20886 | 0.20886 | 0.20886 | 0.0 | 0.27 Output | 0.00017971 | 0.00017971 | 0.00017971 | 0.0 | 0.00 Modify | 0.75028 | 0.75028 | 0.75028 | 0.0 | 0.99 Other | | 0.1036 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578784.0 ave 578784 max 578784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578784 Ave neighs/atom = 144.69600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.996044677327, Press = 2.09653448262024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11536.899 -11536.899 -11710.379 -11710.379 335.60896 335.60896 72727.93 72727.93 141.97607 141.97607 24000 -11540.658 -11540.658 -11710.181 -11710.181 327.95227 327.95227 72765.218 72765.218 -361.05191 -361.05191 Loop time of 89.943 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.984 hours/ns, 11.118 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.728 | 88.728 | 88.728 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23231 | 0.23231 | 0.23231 | 0.0 | 0.26 Output | 0.0002251 | 0.0002251 | 0.0002251 | 0.0 | 0.00 Modify | 0.87303 | 0.87303 | 0.87303 | 0.0 | 0.97 Other | | 0.1093 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578974.0 ave 578974 max 578974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578974 Ave neighs/atom = 144.74350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.06462582646, Press = 1.47960936821465 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11540.658 -11540.658 -11710.181 -11710.181 327.95227 327.95227 72765.218 72765.218 -361.05191 -361.05191 25000 -11530.755 -11530.755 -11708.137 -11708.137 343.15744 343.15744 72664.863 72664.863 1250.3989 1250.3989 Loop time of 89.8639 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.962 hours/ns, 11.128 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.67 | 88.67 | 88.67 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22922 | 0.22922 | 0.22922 | 0.0 | 0.26 Output | 0.00033339 | 0.00033339 | 0.00033339 | 0.0 | 0.00 Modify | 0.85607 | 0.85607 | 0.85607 | 0.0 | 0.95 Other | | 0.1081 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190.00 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578648.0 ave 578648 max 578648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578648 Ave neighs/atom = 144.66200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.12555193351, Press = 2.67909615655239 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11530.755 -11530.755 -11708.137 -11708.137 343.15744 343.15744 72664.863 72664.863 1250.3989 1250.3989 26000 -11547.28 -11547.28 -11716.182 -11716.182 326.75253 326.75253 72886.055 72886.055 -2461.0226 -2461.0226 Loop time of 89.9272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.980 hours/ns, 11.120 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.728 | 88.728 | 88.728 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23091 | 0.23091 | 0.23091 | 0.0 | 0.26 Output | 0.00021963 | 0.00021963 | 0.00021963 | 0.0 | 0.00 Modify | 0.86116 | 0.86116 | 0.86116 | 0.0 | 0.96 Other | | 0.1072 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579788.0 ave 579788 max 579788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579788 Ave neighs/atom = 144.94700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.110966322597, Press = -0.45181012704662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11547.28 -11547.28 -11716.182 -11716.182 326.75253 326.75253 72886.055 72886.055 -2461.0226 -2461.0226 27000 -11537.145 -11537.145 -11708.74 -11708.74 331.96255 331.96255 72684.087 72684.087 870.34001 870.34001 Loop time of 89.7559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.932 hours/ns, 11.141 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.567 | 88.567 | 88.567 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22741 | 0.22741 | 0.22741 | 0.0 | 0.25 Output | 0.00028184 | 0.00028184 | 0.00028184 | 0.0 | 0.00 Modify | 0.85473 | 0.85473 | 0.85473 | 0.0 | 0.95 Other | | 0.1069 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577046.0 ave 577046 max 577046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577046 Ave neighs/atom = 144.26150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.046673223936, Press = 2.32692129348794 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11537.145 -11537.145 -11708.74 -11708.74 331.96255 331.96255 72684.087 72684.087 870.34001 870.34001 28000 -11540.509 -11540.509 -11711.227 -11711.227 330.26623 330.26623 72766.668 72766.668 -449.33753 -449.33753 Loop time of 89.8915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.970 hours/ns, 11.125 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.693 | 88.693 | 88.693 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22966 | 0.22966 | 0.22966 | 0.0 | 0.26 Output | 0.000223 | 0.000223 | 0.000223 | 0.0 | 0.00 Modify | 0.86044 | 0.86044 | 0.86044 | 0.0 | 0.96 Other | | 0.1082 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579704.0 ave 579704 max 579704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579704 Ave neighs/atom = 144.92600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.129087004737, Press = 0.938770324454255 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11540.509 -11540.509 -11711.227 -11711.227 330.26623 330.26623 72766.668 72766.668 -449.33753 -449.33753 29000 -11540.142 -11540.142 -11708.893 -11708.893 326.461 326.461 72694.498 72694.498 678.01693 678.01693 Loop time of 89.6616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.906 hours/ns, 11.153 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.463 | 88.463 | 88.463 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2284 | 0.2284 | 0.2284 | 0.0 | 0.25 Output | 0.00022563 | 0.00022563 | 0.00022563 | 0.0 | 0.00 Modify | 0.86069 | 0.86069 | 0.86069 | 0.0 | 0.96 Other | | 0.1088 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578792.0 ave 578792 max 578792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578792 Ave neighs/atom = 144.69800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.122999238231, Press = 2.15585624367356 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11540.142 -11540.142 -11708.893 -11708.893 326.461 326.461 72694.498 72694.498 678.01693 678.01693 30000 -11536.341 -11536.341 -11709.036 -11709.036 334.09019 334.09019 72871.123 72871.123 -1798.1005 -1798.1005 Loop time of 89.7012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.917 hours/ns, 11.148 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.511 | 88.511 | 88.511 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22889 | 0.22889 | 0.22889 | 0.0 | 0.26 Output | 0.00034856 | 0.00034856 | 0.00034856 | 0.0 | 0.00 Modify | 0.85305 | 0.85305 | 0.85305 | 0.0 | 0.95 Other | | 0.1077 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579690.0 ave 579690 max 579690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579690 Ave neighs/atom = 144.92250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.083669420717, Press = -0.5967545805698 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11536.341 -11536.341 -11709.036 -11709.036 334.09019 334.09019 72871.123 72871.123 -1798.1005 -1798.1005 31000 -11541.165 -11541.165 -11714.377 -11714.377 335.09022 335.09022 72643.587 72643.587 1080.3836 1080.3836 Loop time of 78.9052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.918 hours/ns, 12.673 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 | 77.81 | 77.81 | 77.81 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2135 | 0.2135 | 0.2135 | 0.0 | 0.27 Output | 0.0001767 | 0.0001767 | 0.0001767 | 0.0 | 0.00 Modify | 0.77685 | 0.77685 | 0.77685 | 0.0 | 0.98 Other | | 0.105 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578066.0 ave 578066 max 578066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578066 Ave neighs/atom = 144.51650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.055068367061, Press = 1.6517373595123 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11541.165 -11541.165 -11714.377 -11714.377 335.09022 335.09022 72643.587 72643.587 1080.3836 1080.3836 32000 -11537.646 -11537.646 -11706.751 -11706.751 327.14608 327.14608 72787.164 72787.164 -567.79915 -567.79915 Loop time of 64.7963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.333 ns/day, 17.999 hours/ns, 15.433 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 | 63.834 | 63.834 | 63.834 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19253 | 0.19253 | 0.19253 | 0.0 | 0.30 Output | 0.00017857 | 0.00017857 | 0.00017857 | 0.0 | 0.00 Modify | 0.66765 | 0.66765 | 0.66765 | 0.0 | 1.03 Other | | 0.1018 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579760.0 ave 579760 max 579760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579760 Ave neighs/atom = 144.94000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.991768762769, Press = 1.37760491440835 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11537.646 -11537.646 -11706.751 -11706.751 327.14608 327.14608 72787.164 72787.164 -567.79915 -567.79915 33000 -11539.895 -11539.895 -11711.936 -11711.936 332.82584 332.82584 72743.403 72743.403 -116.98787 -116.98787 Loop time of 66.0547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.349 hours/ns, 15.139 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.088 | 65.088 | 65.088 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19494 | 0.19494 | 0.19494 | 0.0 | 0.30 Output | 0.00017799 | 0.00017799 | 0.00017799 | 0.0 | 0.00 Modify | 0.66977 | 0.66977 | 0.66977 | 0.0 | 1.01 Other | | 0.1018 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579212.0 ave 579212 max 579212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579212 Ave neighs/atom = 144.80300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.977092578611, Press = 1.45666575858525 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11539.895 -11539.895 -11711.936 -11711.936 332.82584 332.82584 72743.403 72743.403 -116.98787 -116.98787 34000 -11537.42 -11537.42 -11710.97 -11710.97 335.7429 335.7429 72748.695 72748.695 -95.520337 -95.520337 Loop time of 64.9024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.331 ns/day, 18.028 hours/ns, 15.408 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 | 63.94 | 63.94 | 63.94 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19401 | 0.19401 | 0.19401 | 0.0 | 0.30 Output | 0.0001782 | 0.0001782 | 0.0001782 | 0.0 | 0.00 Modify | 0.66647 | 0.66647 | 0.66647 | 0.0 | 1.03 Other | | 0.1017 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578900.0 ave 578900 max 578900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578900 Ave neighs/atom = 144.72500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.025664584846, Press = 0.394051673163184 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11537.42 -11537.42 -11710.97 -11710.97 335.7429 335.7429 72748.695 72748.695 -95.520337 -95.520337 35000 -11544.017 -11544.017 -11715.149 -11715.149 331.06671 331.06671 72706.054 72706.054 236.36008 236.36008 Loop time of 63.9903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.775 hours/ns, 15.627 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 | 63.031 | 63.031 | 63.031 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19444 | 0.19444 | 0.19444 | 0.0 | 0.30 Output | 0.00017782 | 0.00017782 | 0.00017782 | 0.0 | 0.00 Modify | 0.66381 | 0.66381 | 0.66381 | 0.0 | 1.04 Other | | 0.1013 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578594.0 ave 578594 max 578594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578594 Ave neighs/atom = 144.64850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.975542873154, Press = 3.36118648805546 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11544.017 -11544.017 -11715.149 -11715.149 331.06671 331.06671 72706.054 72706.054 236.36008 236.36008 36000 -11538.163 -11538.163 -11712.021 -11712.021 336.34074 336.34074 72749.857 72749.857 -157.32992 -157.32992 Loop time of 63.9231 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.756 hours/ns, 15.644 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.963 | 62.963 | 62.963 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19044 | 0.19044 | 0.19044 | 0.0 | 0.30 Output | 0.0001775 | 0.0001775 | 0.0001775 | 0.0 | 0.00 Modify | 0.66817 | 0.66817 | 0.66817 | 0.0 | 1.05 Other | | 0.101 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578534.0 ave 578534 max 578534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578534 Ave neighs/atom = 144.63350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919665565486, Press = 0.146638512751642 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11538.163 -11538.163 -11712.021 -11712.021 336.34074 336.34074 72749.857 72749.857 -157.32992 -157.32992 37000 -11535.721 -11535.721 -11708.982 -11708.982 335.18534 335.18534 72717.991 72717.991 370.92226 370.92226 Loop time of 80.5362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.371 hours/ns, 12.417 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.421 | 79.421 | 79.421 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21891 | 0.21891 | 0.21891 | 0.0 | 0.27 Output | 0.00017338 | 0.00017338 | 0.00017338 | 0.0 | 0.00 Modify | 0.78774 | 0.78774 | 0.78774 | 0.0 | 0.98 Other | | 0.1081 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578424.0 ave 578424 max 578424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578424 Ave neighs/atom = 144.60600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879510128877, Press = 1.96360541864605 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11535.721 -11535.721 -11708.982 -11708.982 335.18534 335.18534 72717.991 72717.991 370.92226 370.92226 38000 -11545.549 -11545.549 -11714.119 -11714.119 326.11112 326.11112 72775.527 72775.527 -722.0436 -722.0436 Loop time of 91.7469 on 1 procs for 1000 steps with 4000 atoms Performance: 0.942 ns/day, 25.485 hours/ns, 10.900 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.544 | 90.544 | 90.544 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23277 | 0.23277 | 0.23277 | 0.0 | 0.25 Output | 0.00024744 | 0.00024744 | 0.00024744 | 0.0 | 0.00 Modify | 0.85869 | 0.85869 | 0.85869 | 0.0 | 0.94 Other | | 0.1109 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579336.0 ave 579336 max 579336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579336 Ave neighs/atom = 144.83400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83077272623, Press = 0.187273578686549 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11545.549 -11545.549 -11714.119 -11714.119 326.11112 326.11112 72775.527 72775.527 -722.0436 -722.0436 39000 -11536.798 -11536.798 -11709.391 -11709.391 333.8931 333.8931 72705.16 72705.16 557.15039 557.15039 Loop time of 85.0447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.624 hours/ns, 11.759 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.89 | 83.89 | 83.89 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22436 | 0.22436 | 0.22436 | 0.0 | 0.26 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.82056 | 0.82056 | 0.82056 | 0.0 | 0.96 Other | | 0.1099 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578100.0 ave 578100 max 578100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578100 Ave neighs/atom = 144.52500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812265230507, Press = 1.70104539128151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11536.798 -11536.798 -11709.391 -11709.391 333.8931 333.8931 72705.16 72705.16 557.15039 557.15039 40000 -11544.488 -11544.488 -11712.506 -11712.506 325.0433 325.0433 72727.883 72727.883 1.8337529 1.8337529 Loop time of 64.4436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.901 hours/ns, 15.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.48 | 63.48 | 63.48 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19356 | 0.19356 | 0.19356 | 0.0 | 0.30 Output | 0.00017665 | 0.00017665 | 0.00017665 | 0.0 | 0.00 Modify | 0.66838 | 0.66838 | 0.66838 | 0.0 | 1.04 Other | | 0.1015 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579232.0 ave 579232 max 579232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579232 Ave neighs/atom = 144.80800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798384711726, Press = 0.974152230075352 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11544.488 -11544.488 -11712.506 -11712.506 325.0433 325.0433 72727.883 72727.883 1.8337529 1.8337529 41000 -11538.562 -11538.562 -11708.131 -11708.131 328.04095 328.04095 72747.231 72747.231 -59.993146 -59.993146 Loop time of 64.3366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.871 hours/ns, 15.543 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 | 63.373 | 63.373 | 63.373 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19124 | 0.19124 | 0.19124 | 0.0 | 0.30 Output | 0.00050819 | 0.00050819 | 0.00050819 | 0.0 | 0.00 Modify | 0.67155 | 0.67155 | 0.67155 | 0.0 | 1.04 Other | | 0.1005 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578800.0 ave 578800 max 578800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578800 Ave neighs/atom = 144.70000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739877412167, Press = 0.817857418344741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11538.562 -11538.562 -11708.131 -11708.131 328.04095 328.04095 72747.231 72747.231 -59.993146 -59.993146 42000 -11533.531 -11533.531 -11710.288 -11710.288 341.9492 341.9492 72774.045 72774.045 -449.76923 -449.76923 Loop time of 68.3495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.986 hours/ns, 14.631 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 | 67.348 | 67.348 | 67.348 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19983 | 0.19983 | 0.19983 | 0.0 | 0.29 Output | 0.00018104 | 0.00018104 | 0.00018104 | 0.0 | 0.00 Modify | 0.6992 | 0.6992 | 0.6992 | 0.0 | 1.02 Other | | 0.1027 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579590.0 ave 579590 max 579590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579590 Ave neighs/atom = 144.89750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734461221409, Press = 0.723913127564142 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11533.531 -11533.531 -11710.288 -11710.288 341.9492 341.9492 72774.045 72774.045 -449.76923 -449.76923 43000 -11541.379 -11541.379 -11712.84 -11712.84 331.70337 331.70337 72716.765 72716.765 115.06952 115.06952 Loop time of 64.6882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.969 hours/ns, 15.459 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.719 | 63.719 | 63.719 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19448 | 0.19448 | 0.19448 | 0.0 | 0.30 Output | 0.00017794 | 0.00017794 | 0.00017794 | 0.0 | 0.00 Modify | 0.67317 | 0.67317 | 0.67317 | 0.0 | 1.04 Other | | 0.1011 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578716.0 ave 578716 max 578716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578716 Ave neighs/atom = 144.67900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751318277757, Press = 1.96672473968544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11541.379 -11541.379 -11712.84 -11712.84 331.70337 331.70337 72716.765 72716.765 115.06952 115.06952 44000 -11533.498 -11533.498 -11707.988 -11707.988 337.56274 337.56274 72729.414 72729.414 414.19845 414.19845 Loop time of 64.4963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.916 hours/ns, 15.505 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 | 63.531 | 63.531 | 63.531 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19244 | 0.19244 | 0.19244 | 0.0 | 0.30 Output | 0.00017817 | 0.00017817 | 0.00017817 | 0.0 | 0.00 Modify | 0.67247 | 0.67247 | 0.67247 | 0.0 | 1.04 Other | | 0.1003 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579100.0 ave 579100 max 579100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579100 Ave neighs/atom = 144.77500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.805612221367, Press = -0.133528686369308 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11533.498 -11533.498 -11707.988 -11707.988 337.56274 337.56274 72729.414 72729.414 414.19845 414.19845 45000 -11534.225 -11534.225 -11709.234 -11709.234 338.56764 338.56764 72779.035 72779.035 -434.51815 -434.51815 Loop time of 64.6753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.965 hours/ns, 15.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.706 | 63.706 | 63.706 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19426 | 0.19426 | 0.19426 | 0.0 | 0.30 Output | 0.00017923 | 0.00017923 | 0.00017923 | 0.0 | 0.00 Modify | 0.67384 | 0.67384 | 0.67384 | 0.0 | 1.04 Other | | 0.1007 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579152.0 ave 579152 max 579152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579152 Ave neighs/atom = 144.78800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.817024908349, Press = 2.19481433320272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11534.225 -11534.225 -11709.234 -11709.234 338.56764 338.56764 72779.035 72779.035 -434.51815 -434.51815 46000 -11541.656 -11541.656 -11714.386 -11714.386 334.15755 334.15755 72739.635 72739.635 -236.78084 -236.78084 Loop time of 64.683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.967 hours/ns, 15.460 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.713 | 63.713 | 63.713 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19271 | 0.19271 | 0.19271 | 0.0 | 0.30 Output | 0.00017521 | 0.00017521 | 0.00017521 | 0.0 | 0.00 Modify | 0.67567 | 0.67567 | 0.67567 | 0.0 | 1.04 Other | | 0.1012 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579058.0 ave 579058 max 579058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579058 Ave neighs/atom = 144.76450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807313317627, Press = 0.630168291151471 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11541.656 -11541.656 -11714.386 -11714.386 334.15755 334.15755 72739.635 72739.635 -236.78084 -236.78084 47000 -11537.248 -11537.248 -11707.712 -11707.712 329.77331 329.77331 72748.061 72748.061 43.949247 43.949247 Loop time of 64.4126 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.892 hours/ns, 15.525 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 | 63.448 | 63.448 | 63.448 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19238 | 0.19238 | 0.19238 | 0.0 | 0.30 Output | 0.0001783 | 0.0001783 | 0.0001783 | 0.0 | 0.00 Modify | 0.67193 | 0.67193 | 0.67193 | 0.0 | 1.04 Other | | 0.1004 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578612.0 ave 578612 max 578612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578612 Ave neighs/atom = 144.65300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.77613392783, Press = 0.810355350713183 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11537.248 -11537.248 -11707.712 -11707.712 329.77331 329.77331 72748.061 72748.061 43.949247 43.949247 48000 -11539.097 -11539.097 -11711.811 -11711.811 334.1266 334.1266 72725.62 72725.62 105.10256 105.10256 Loop time of 80.9438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.067 ns/day, 22.484 hours/ns, 12.354 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.83 | 79.83 | 79.83 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2177 | 0.2177 | 0.2177 | 0.0 | 0.27 Output | 0.00020625 | 0.00020625 | 0.00020625 | 0.0 | 0.00 Modify | 0.79056 | 0.79056 | 0.79056 | 0.0 | 0.98 Other | | 0.1051 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579410.0 ave 579410 max 579410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579410 Ave neighs/atom = 144.85250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785342062319, Press = 0.575378526940041 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11539.097 -11539.097 -11711.811 -11711.811 334.1266 334.1266 72725.62 72725.62 105.10256 105.10256 49000 -11536.137 -11536.137 -11709.337 -11709.337 335.06628 335.06628 72760.911 72760.911 -174.29626 -174.29626 Loop time of 92.4386 on 1 procs for 1000 steps with 4000 atoms Performance: 0.935 ns/day, 25.677 hours/ns, 10.818 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.222 | 91.222 | 91.222 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23509 | 0.23509 | 0.23509 | 0.0 | 0.25 Output | 0.00017156 | 0.00017156 | 0.00017156 | 0.0 | 0.00 Modify | 0.86937 | 0.86937 | 0.86937 | 0.0 | 0.94 Other | | 0.1116 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579136.0 ave 579136 max 579136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579136 Ave neighs/atom = 144.78400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786102934755, Press = 0.523794073822828 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11536.137 -11536.137 -11709.337 -11709.337 335.06628 335.06628 72760.911 72760.911 -174.29626 -174.29626 50000 -11533.88 -11533.88 -11709.38 -11709.38 339.5164 339.5164 72760.923 72760.923 -262.75323 -262.75323 Loop time of 82.9336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.042 ns/day, 23.037 hours/ns, 12.058 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.919 | 81.919 | 81.919 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21028 | 0.21028 | 0.21028 | 0.0 | 0.25 Output | 0.00026229 | 0.00026229 | 0.00026229 | 0.0 | 0.00 Modify | 0.70351 | 0.70351 | 0.70351 | 0.0 | 0.85 Other | | 0.101 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578994.0 ave 578994 max 578994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578994 Ave neighs/atom = 144.74850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766356096953, Press = 1.21495770067465 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11533.88 -11533.88 -11709.38 -11709.38 339.5164 339.5164 72760.923 72760.923 -262.75323 -262.75323 51000 -11539.533 -11539.533 -11711.506 -11711.506 332.69214 332.69214 72739.638 72739.638 -55.179572 -55.179572 Loop time of 81.9891 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.775 hours/ns, 12.197 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.996 | 80.996 | 80.996 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20488 | 0.20488 | 0.20488 | 0.0 | 0.25 Output | 0.0002037 | 0.0002037 | 0.0002037 | 0.0 | 0.00 Modify | 0.69243 | 0.69243 | 0.69243 | 0.0 | 0.84 Other | | 0.0958 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579478.0 ave 579478 max 579478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579478 Ave neighs/atom = 144.86950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773275290989, Press = -0.184316381398668 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11539.533 -11539.533 -11711.506 -11711.506 332.69214 332.69214 72739.638 72739.638 -55.179572 -55.179572 52000 -11537.927 -11537.927 -11709.535 -11709.535 331.98771 331.98771 72747.686 72747.686 -42.579647 -42.579647 Loop time of 82.23 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.842 hours/ns, 12.161 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.229 | 81.229 | 81.229 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20671 | 0.20671 | 0.20671 | 0.0 | 0.25 Output | 0.00017208 | 0.00017208 | 0.00017208 | 0.0 | 0.00 Modify | 0.69502 | 0.69502 | 0.69502 | 0.0 | 0.85 Other | | 0.09933 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579132.0 ave 579132 max 579132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579132 Ave neighs/atom = 144.78300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.787789138167, Press = 1.81841914592189 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11537.927 -11537.927 -11709.535 -11709.535 331.98771 331.98771 72747.686 72747.686 -42.579647 -42.579647 53000 -11541.796 -11541.796 -11713.05 -11713.05 331.30181 331.30181 72702.979 72702.979 400.44595 400.44595 Loop time of 81.7666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.713 hours/ns, 12.230 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.772 | 80.772 | 80.772 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20654 | 0.20654 | 0.20654 | 0.0 | 0.25 Output | 0.00017417 | 0.00017417 | 0.00017417 | 0.0 | 0.00 Modify | 0.68936 | 0.68936 | 0.68936 | 0.0 | 0.84 Other | | 0.099 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579334.0 ave 579334 max 579334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579334 Ave neighs/atom = 144.83350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.77040101797, Press = 0.306328796482266 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11541.796 -11541.796 -11713.05 -11713.05 331.30181 331.30181 72702.979 72702.979 400.44595 400.44595 54000 -11539.728 -11539.728 -11712.521 -11712.521 334.28096 334.28096 72843.399 72843.399 -1571.2757 -1571.2757 Loop time of 76.2579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.183 hours/ns, 13.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.268 | 75.268 | 75.268 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20223 | 0.20223 | 0.20223 | 0.0 | 0.27 Output | 0.00017725 | 0.00017725 | 0.00017725 | 0.0 | 0.00 Modify | 0.68708 | 0.68708 | 0.68708 | 0.0 | 0.90 Other | | 0.1005 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579046.0 ave 579046 max 579046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579046 Ave neighs/atom = 144.76150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.7778358284, Press = 0.807166609004516 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11539.728 -11539.728 -11712.521 -11712.521 334.28096 334.28096 72843.399 72843.399 -1571.2757 -1571.2757 55000 -11534.552 -11534.552 -11710.432 -11710.432 340.25243 340.25243 72677.546 72677.546 947.14406 947.14406 Loop time of 64.2861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.344 ns/day, 17.857 hours/ns, 15.555 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 | 63.32 | 63.32 | 63.32 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19301 | 0.19301 | 0.19301 | 0.0 | 0.30 Output | 0.00024066 | 0.00024066 | 0.00024066 | 0.0 | 0.00 Modify | 0.67099 | 0.67099 | 0.67099 | 0.0 | 1.04 Other | | 0.1013 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577916.0 ave 577916 max 577916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577916 Ave neighs/atom = 144.47900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808387789556, Press = 0.618014748332175 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11534.552 -11534.552 -11710.432 -11710.432 340.25243 340.25243 72677.546 72677.546 947.14406 947.14406 56000 -11540.721 -11540.721 -11710.868 -11710.868 329.16059 329.16059 72803.794 72803.794 -1009.5715 -1009.5715 Loop time of 64.4255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.896 hours/ns, 15.522 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.458 | 63.458 | 63.458 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19287 | 0.19287 | 0.19287 | 0.0 | 0.30 Output | 0.00017624 | 0.00017624 | 0.00017624 | 0.0 | 0.00 Modify | 0.6722 | 0.6722 | 0.6722 | 0.0 | 1.04 Other | | 0.1018 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579862.0 ave 579862 max 579862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579862 Ave neighs/atom = 144.96550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.774975586584, Press = 0.748604307876348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11540.721 -11540.721 -11710.868 -11710.868 329.16059 329.16059 72803.794 72803.794 -1009.5715 -1009.5715 57000 -11539.682 -11539.682 -11712.096 -11712.096 333.54734 333.54734 72682.093 72682.093 702.29413 702.29413 Loop time of 64.4634 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.906 hours/ns, 15.513 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.497 | 63.497 | 63.497 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19326 | 0.19326 | 0.19326 | 0.0 | 0.30 Output | 0.00017698 | 0.00017698 | 0.00017698 | 0.0 | 0.00 Modify | 0.67168 | 0.67168 | 0.67168 | 0.0 | 1.04 Other | | 0.1011 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578484.0 ave 578484 max 578484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578484 Ave neighs/atom = 144.62100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.790994709284, Press = 0.964789084440716 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11539.682 -11539.682 -11712.096 -11712.096 333.54734 333.54734 72682.093 72682.093 702.29413 702.29413 58000 -11539.328 -11539.328 -11710.441 -11710.441 331.02876 331.02876 72754.4 72754.4 -202.52231 -202.52231 Loop time of 64.3894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.886 hours/ns, 15.531 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.424 | 63.424 | 63.424 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19231 | 0.19231 | 0.19231 | 0.0 | 0.30 Output | 0.00024023 | 0.00024023 | 0.00024023 | 0.0 | 0.00 Modify | 0.67158 | 0.67158 | 0.67158 | 0.0 | 1.04 Other | | 0.1015 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579820.0 ave 579820 max 579820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579820 Ave neighs/atom = 144.95500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816852232383, Press = 0.642244049139195 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11539.328 -11539.328 -11710.441 -11710.441 331.02876 331.02876 72754.4 72754.4 -202.52231 -202.52231 59000 -11534.373 -11534.373 -11709.452 -11709.452 338.70292 338.70292 72734.835 72734.835 224.14633 224.14633 Loop time of 64.2661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.344 ns/day, 17.852 hours/ns, 15.560 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.3 | 63.3 | 63.3 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19268 | 0.19268 | 0.19268 | 0.0 | 0.30 Output | 0.00023986 | 0.00023986 | 0.00023986 | 0.0 | 0.00 Modify | 0.67154 | 0.67154 | 0.67154 | 0.0 | 1.04 Other | | 0.1014 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578482.0 ave 578482 max 578482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578482 Ave neighs/atom = 144.62050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.817756187339, Press = 0.303958731558909 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11534.373 -11534.373 -11709.452 -11709.452 338.70292 338.70292 72734.835 72734.835 224.14633 224.14633 60000 -11539.424 -11539.424 -11709.739 -11709.739 329.48624 329.48624 72773.948 72773.948 -554.45575 -554.45575 Loop time of 64.2947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.344 ns/day, 17.860 hours/ns, 15.553 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.329 | 63.329 | 63.329 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19294 | 0.19294 | 0.19294 | 0.0 | 0.30 Output | 0.00024121 | 0.00024121 | 0.00024121 | 0.0 | 0.00 Modify | 0.67161 | 0.67161 | 0.67161 | 0.0 | 1.04 Other | | 0.1014 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579288.0 ave 579288 max 579288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579288 Ave neighs/atom = 144.82200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849831770605, Press = 0.517890503461282 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11539.424 -11539.424 -11709.739 -11709.739 329.48624 329.48624 72773.948 72773.948 -554.45575 -554.45575 61000 -11534.011 -11534.011 -11708.826 -11708.826 338.19046 338.19046 72763.425 72763.425 -126.72405 -126.72405 Loop time of 64.2493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.345 ns/day, 17.847 hours/ns, 15.564 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.283 | 63.283 | 63.283 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19253 | 0.19253 | 0.19253 | 0.0 | 0.30 Output | 0.00017879 | 0.00017879 | 0.00017879 | 0.0 | 0.00 Modify | 0.67203 | 0.67203 | 0.67203 | 0.0 | 1.05 Other | | 0.102 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578966.0 ave 578966 max 578966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578966 Ave neighs/atom = 144.74150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850354330522, Press = 0.64214404683949 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11534.011 -11534.011 -11708.826 -11708.826 338.19046 338.19046 72763.425 72763.425 -126.72405 -126.72405 62000 -11538.269 -11538.269 -11712.774 -11712.774 337.59157 337.59157 72740.291 72740.291 -109.74157 -109.74157 Loop time of 64.2632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.344 ns/day, 17.851 hours/ns, 15.561 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.297 | 63.297 | 63.297 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19353 | 0.19353 | 0.19353 | 0.0 | 0.30 Output | 0.0001772 | 0.0001772 | 0.0001772 | 0.0 | 0.00 Modify | 0.67107 | 0.67107 | 0.67107 | 0.0 | 1.04 Other | | 0.1016 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578654.0 ave 578654 max 578654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578654 Ave neighs/atom = 144.66350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835123782775, Press = 0.482877628610309 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -11538.269 -11538.269 -11712.774 -11712.774 337.59157 337.59157 72740.291 72740.291 -109.74157 -109.74157 63000 -11539.913 -11539.913 -11711.774 -11711.774 332.47589 332.47589 72712.749 72712.749 271.30874 271.30874 Loop time of 64.0197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.783 hours/ns, 15.620 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.061 | 63.061 | 63.061 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19113 | 0.19113 | 0.19113 | 0.0 | 0.30 Output | 0.00017497 | 0.00017497 | 0.00017497 | 0.0 | 0.00 Modify | 0.66685 | 0.66685 | 0.66685 | 0.0 | 1.04 Other | | 0.101 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578624.0 ave 578624 max 578624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578624 Ave neighs/atom = 144.65600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806674261678, Press = 0.672449331262549 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -11539.913 -11539.913 -11711.774 -11711.774 332.47589 332.47589 72712.749 72712.749 271.30874 271.30874 64000 -11538.698 -11538.698 -11710.589 -11710.589 332.53494 332.53494 72754.717 72754.717 -226.14442 -226.14442 Loop time of 64.0052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.779 hours/ns, 15.624 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.046 | 63.046 | 63.046 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19243 | 0.19243 | 0.19243 | 0.0 | 0.30 Output | 0.00017608 | 0.00017608 | 0.00017608 | 0.0 | 0.00 Modify | 0.66509 | 0.66509 | 0.66509 | 0.0 | 1.04 Other | | 0.1012 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579064.0 ave 579064 max 579064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579064 Ave neighs/atom = 144.76600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.797699540437, Press = 0.450317203474665 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -11538.698 -11538.698 -11710.589 -11710.589 332.53494 332.53494 72754.717 72754.717 -226.14442 -226.14442 65000 -11537.515 -11537.515 -11711.163 -11711.163 335.93223 335.93223 72717.226 72717.226 270.31052 270.31052 Loop time of 64.1113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.809 hours/ns, 15.598 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.151 | 63.151 | 63.151 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19136 | 0.19136 | 0.19136 | 0.0 | 0.30 Output | 0.00017538 | 0.00017538 | 0.00017538 | 0.0 | 0.00 Modify | 0.6675 | 0.6675 | 0.6675 | 0.0 | 1.04 Other | | 0.101 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579372.0 ave 579372 max 579372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579372 Ave neighs/atom = 144.84300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.80727145075, Press = 0.677729151598197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -11537.515 -11537.515 -11711.163 -11711.163 335.93223 335.93223 72717.226 72717.226 270.31052 270.31052 66000 -11536.998 -11536.998 -11708.883 -11708.883 332.52175 332.52175 72797.038 72797.038 -721.57031 -721.57031 Loop time of 64.5693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.936 hours/ns, 15.487 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 | 63.602 | 63.602 | 63.602 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19427 | 0.19427 | 0.19427 | 0.0 | 0.30 Output | 0.00017826 | 0.00017826 | 0.00017826 | 0.0 | 0.00 Modify | 0.67095 | 0.67095 | 0.67095 | 0.0 | 1.04 Other | | 0.1018 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579684.0 ave 579684 max 579684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579684 Ave neighs/atom = 144.92100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782074931627, Press = 0.46779983148551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -11536.998 -11536.998 -11708.883 -11708.883 332.52175 332.52175 72797.038 72797.038 -721.57031 -721.57031 67000 -11539.91 -11539.91 -11712.696 -11712.696 334.2659 334.2659 72722.317 72722.317 93.7388 93.7388 Loop time of 64.2383 on 1 procs for 1000 steps with 4000 atoms Performance: 1.345 ns/day, 17.844 hours/ns, 15.567 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 | 63.276 | 63.276 | 63.276 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19282 | 0.19282 | 0.19282 | 0.0 | 0.30 Output | 0.00049749 | 0.00049749 | 0.00049749 | 0.0 | 0.00 Modify | 0.66798 | 0.66798 | 0.66798 | 0.0 | 1.04 Other | | 0.1009 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578970.0 ave 578970 max 578970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578970 Ave neighs/atom = 144.74250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807045393483, Press = 0.912547162773593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -11539.91 -11539.91 -11712.696 -11712.696 334.2659 334.2659 72722.317 72722.317 93.7388 93.7388 68000 -11535.808 -11535.808 -11709.119 -11709.119 335.28279 335.28279 72768.265 72768.265 -304.42162 -304.42162 Loop time of 62.8928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.470 hours/ns, 15.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.942 | 61.942 | 61.942 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18668 | 0.18668 | 0.18668 | 0.0 | 0.30 Output | 0.00022653 | 0.00022653 | 0.00022653 | 0.0 | 0.00 Modify | 0.66318 | 0.66318 | 0.66318 | 0.0 | 1.05 Other | | 0.1007 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579352.0 ave 579352 max 579352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579352 Ave neighs/atom = 144.83800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832173647258, Press = 0.126310092826184 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -11535.808 -11535.808 -11709.119 -11709.119 335.28279 335.28279 72768.265 72768.265 -304.42162 -304.42162 69000 -11538.82 -11538.82 -11711.899 -11711.899 334.83345 334.83345 72758.894 72758.894 -313.95668 -313.95668 Loop time of 62.4447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.384 ns/day, 17.346 hours/ns, 16.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.494 | 61.494 | 61.494 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1856 | 0.1856 | 0.1856 | 0.0 | 0.30 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.6647 | 0.6647 | 0.6647 | 0.0 | 1.06 Other | | 0.1005 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579200.0 ave 579200 max 579200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579200 Ave neighs/atom = 144.80000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846012716249, Press = 0.540374998088626 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -11538.82 -11538.82 -11711.899 -11711.899 334.83345 334.83345 72758.894 72758.894 -313.95668 -313.95668 70000 -11538.395 -11538.395 -11714 -11714 339.71937 339.71937 72654.768 72654.768 1002.2678 1002.2678 Loop time of 60.7897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.886 hours/ns, 16.450 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.859 | 59.859 | 59.859 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18186 | 0.18186 | 0.18186 | 0.0 | 0.30 Output | 0.00016786 | 0.00016786 | 0.00016786 | 0.0 | 0.00 Modify | 0.64794 | 0.64794 | 0.64794 | 0.0 | 1.07 Other | | 0.1011 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578580.0 ave 578580 max 578580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578580 Ave neighs/atom = 144.64500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848460160575, Press = 0.266112784815808 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -11538.395 -11538.395 -11714 -11714 339.71937 339.71937 72654.768 72654.768 1002.2678 1002.2678 71000 -11530.395 -11530.395 -11703.699 -11703.699 335.26729 335.26729 72830.076 72830.076 -757.72553 -757.72553 Loop time of 59.5179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.452 ns/day, 16.533 hours/ns, 16.802 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 | 58.606 | 58.606 | 58.606 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17722 | 0.17722 | 0.17722 | 0.0 | 0.30 Output | 0.00016893 | 0.00016893 | 0.00016893 | 0.0 | 0.00 Modify | 0.63553 | 0.63553 | 0.63553 | 0.0 | 1.07 Other | | 0.09914 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579638.0 ave 579638 max 579638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579638 Ave neighs/atom = 144.90950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876174285775, Press = 0.694522187268322 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -11530.395 -11530.395 -11703.699 -11703.699 335.26729 335.26729 72830.076 72830.076 -757.72553 -757.72553 72000 -11532.464 -11532.464 -11709.27 -11709.27 342.04206 342.04206 72669.879 72669.879 1126.0035 1126.0035 Loop time of 59.1245 on 1 procs for 1000 steps with 4000 atoms Performance: 1.461 ns/day, 16.423 hours/ns, 16.913 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.22 | 58.22 | 58.22 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17659 | 0.17659 | 0.17659 | 0.0 | 0.30 Output | 0.00017018 | 0.00017018 | 0.00017018 | 0.0 | 0.00 Modify | 0.62998 | 0.62998 | 0.62998 | 0.0 | 1.07 Other | | 0.098 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578864.0 ave 578864 max 578864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578864 Ave neighs/atom = 144.71600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888254978601, Press = 0.184524430559095 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -11532.464 -11532.464 -11709.27 -11709.27 342.04206 342.04206 72669.879 72669.879 1126.0035 1126.0035 73000 -11541.053 -11541.053 -11713.352 -11713.352 333.32565 333.32565 72778.928 72778.928 -711.92153 -711.92153 Loop time of 59.3481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.456 ns/day, 16.486 hours/ns, 16.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.436 | 58.436 | 58.436 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17817 | 0.17817 | 0.17817 | 0.0 | 0.30 Output | 0.00016948 | 0.00016948 | 0.00016948 | 0.0 | 0.00 Modify | 0.63538 | 0.63538 | 0.63538 | 0.0 | 1.07 Other | | 0.09857 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579936.0 ave 579936 max 579936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579936 Ave neighs/atom = 144.98400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902677344725, Press = 0.730136111746039 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -11541.053 -11541.053 -11713.352 -11713.352 333.32565 333.32565 72778.928 72778.928 -711.92153 -711.92153 74000 -11541.374 -11541.374 -11708.972 -11708.972 324.22945 324.22945 72745.85 72745.85 -45.587252 -45.587252 Loop time of 59.4912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.452 ns/day, 16.525 hours/ns, 16.809 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.578 | 58.578 | 58.578 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17888 | 0.17888 | 0.17888 | 0.0 | 0.30 Output | 0.00016903 | 0.00016903 | 0.00016903 | 0.0 | 0.00 Modify | 0.63529 | 0.63529 | 0.63529 | 0.0 | 1.07 Other | | 0.09891 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578286.0 ave 578286 max 578286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578286 Ave neighs/atom = 144.57150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898670798139, Press = 0.354638570252545 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -11541.374 -11541.374 -11708.972 -11708.972 324.22945 324.22945 72745.85 72745.85 -45.587252 -45.587252 75000 -11537.764 -11537.764 -11709.057 -11709.057 331.37905 331.37905 72742.371 72742.371 -31.631097 -31.631097 Loop time of 59.239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.455 hours/ns, 16.881 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.329 | 58.329 | 58.329 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17809 | 0.17809 | 0.17809 | 0.0 | 0.30 Output | 0.00022571 | 0.00022571 | 0.00022571 | 0.0 | 0.00 Modify | 0.6334 | 0.6334 | 0.6334 | 0.0 | 1.07 Other | | 0.09849 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579268.0 ave 579268 max 579268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579268 Ave neighs/atom = 144.81700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893793133509, Press = 0.460319919485283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -11537.764 -11537.764 -11709.057 -11709.057 331.37905 331.37905 72742.371 72742.371 -31.631097 -31.631097 76000 -11538.561 -11538.561 -11709.862 -11709.862 331.3937 331.3937 72695.451 72695.451 669.80185 669.80185 Loop time of 59.4881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.452 ns/day, 16.524 hours/ns, 16.810 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.576 | 58.576 | 58.576 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17896 | 0.17896 | 0.17896 | 0.0 | 0.30 Output | 0.0001711 | 0.0001711 | 0.0001711 | 0.0 | 0.00 Modify | 0.63546 | 0.63546 | 0.63546 | 0.0 | 1.07 Other | | 0.09728 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579256.0 ave 579256 max 579256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579256 Ave neighs/atom = 144.81400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896605754855, Press = 0.63021826029467 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -11538.561 -11538.561 -11709.862 -11709.862 331.3937 331.3937 72695.451 72695.451 669.80185 669.80185 77000 -11535.773 -11535.773 -11712.016 -11712.016 340.95354 340.95354 72788.462 72788.462 -729.80207 -729.80207 Loop time of 59.6952 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.582 hours/ns, 16.752 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.785 | 58.785 | 58.785 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17745 | 0.17745 | 0.17745 | 0.0 | 0.30 Output | 0.00017042 | 0.00017042 | 0.00017042 | 0.0 | 0.00 Modify | 0.63418 | 0.63418 | 0.63418 | 0.0 | 1.06 Other | | 0.09873 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579310.0 ave 579310 max 579310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579310 Ave neighs/atom = 144.82750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87849714295, Press = 0.342522173128946 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -11535.773 -11535.773 -11712.016 -11712.016 340.95354 340.95354 72788.462 72788.462 -729.80207 -729.80207 78000 -11540.879 -11540.879 -11710.577 -11710.577 328.29278 328.29278 72637.06 72637.06 1401.8644 1401.8644 Loop time of 61.0879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.969 hours/ns, 16.370 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.161 | 60.161 | 60.161 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18122 | 0.18122 | 0.18122 | 0.0 | 0.30 Output | 0.00016878 | 0.00016878 | 0.00016878 | 0.0 | 0.00 Modify | 0.64448 | 0.64448 | 0.64448 | 0.0 | 1.06 Other | | 0.1011 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578574.0 ave 578574 max 578574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578574 Ave neighs/atom = 144.64350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867064976376, Press = 0.653553920979791 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -11540.879 -11540.879 -11710.577 -11710.577 328.29278 328.29278 72637.06 72637.06 1401.8644 1401.8644 79000 -11537.332 -11537.332 -11708.637 -11708.637 331.4022 331.4022 72911.82 72911.82 -2349.9805 -2349.9805 Loop time of 60.396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.777 hours/ns, 16.557 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 | 59.481 | 59.481 | 59.481 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1788 | 0.1788 | 0.1788 | 0.0 | 0.30 Output | 0.00016993 | 0.00016993 | 0.00016993 | 0.0 | 0.00 Modify | 0.63561 | 0.63561 | 0.63561 | 0.0 | 1.05 Other | | 0.1002 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579740.0 ave 579740 max 579740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579740 Ave neighs/atom = 144.93500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891427700409, Press = 0.138154674135292 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -11537.332 -11537.332 -11708.637 -11708.637 331.4022 331.4022 72911.82 72911.82 -2349.9805 -2349.9805 80000 -11535.955 -11535.955 -11710.333 -11710.333 337.34676 337.34676 72635.526 72635.526 1443.3343 1443.3343 Loop time of 61.0008 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.945 hours/ns, 16.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.074 | 60.074 | 60.074 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18087 | 0.18087 | 0.18087 | 0.0 | 0.30 Output | 0.00017613 | 0.00017613 | 0.00017613 | 0.0 | 0.00 Modify | 0.64557 | 0.64557 | 0.64557 | 0.0 | 1.06 Other | | 0.1005 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577434.0 ave 577434 max 577434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577434 Ave neighs/atom = 144.35850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907276919264, Press = 0.68091186243335 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -11535.955 -11535.955 -11710.333 -11710.333 337.34676 337.34676 72635.526 72635.526 1443.3343 1443.3343 81000 -11540.383 -11540.383 -11709.856 -11709.856 327.85813 327.85813 72794.429 72794.429 -753.0439 -753.0439 Loop time of 62.5829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.381 ns/day, 17.384 hours/ns, 15.979 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.637 | 61.637 | 61.637 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18436 | 0.18436 | 0.18436 | 0.0 | 0.29 Output | 0.00016804 | 0.00016804 | 0.00016804 | 0.0 | 0.00 Modify | 0.65909 | 0.65909 | 0.65909 | 0.0 | 1.05 Other | | 0.1023 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580252.0 ave 580252 max 580252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580252 Ave neighs/atom = 145.06300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901664326082, Press = 0.25639710069514 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -11540.383 -11540.383 -11709.856 -11709.856 327.85813 327.85813 72794.429 72794.429 -753.0439 -753.0439 82000 -11540.912 -11540.912 -11711.774 -11711.774 330.5444 330.5444 72650.662 72650.662 1206.5976 1206.5976 Loop time of 60.0535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.439 ns/day, 16.682 hours/ns, 16.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.142 | 59.142 | 59.142 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17792 | 0.17792 | 0.17792 | 0.0 | 0.30 Output | 0.00016997 | 0.00016997 | 0.00016997 | 0.0 | 0.00 Modify | 0.6331 | 0.6331 | 0.6331 | 0.0 | 1.05 Other | | 0.1002 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578848.0 ave 578848 max 578848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578848 Ave neighs/atom = 144.71200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.900880537752, Press = 0.433140359652919 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -11540.912 -11540.912 -11711.774 -11711.774 330.5444 330.5444 72650.662 72650.662 1206.5976 1206.5976 83000 -11541.554 -11541.554 -11713.105 -11713.105 331.87758 331.87758 72811.579 72811.579 -1278.6087 -1278.6087 Loop time of 60.8925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.915 hours/ns, 16.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.973 | 59.973 | 59.973 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1794 | 0.1794 | 0.1794 | 0.0 | 0.29 Output | 0.00017123 | 0.00017123 | 0.00017123 | 0.0 | 0.00 Modify | 0.63891 | 0.63891 | 0.63891 | 0.0 | 1.05 Other | | 0.1009 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190.00 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579480.0 ave 579480 max 579480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579480 Ave neighs/atom = 144.87000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911517465638, Press = 0.153303647062463 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -11541.554 -11541.554 -11713.105 -11713.105 331.87758 331.87758 72811.579 72811.579 -1278.6087 -1278.6087 84000 -11538.163 -11538.163 -11708.783 -11708.783 330.07715 330.07715 72593.48 72593.48 2171.7768 2171.7768 Loop time of 60.5796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.828 hours/ns, 16.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.666 | 59.666 | 59.666 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17915 | 0.17915 | 0.17915 | 0.0 | 0.30 Output | 0.00017113 | 0.00017113 | 0.00017113 | 0.0 | 0.00 Modify | 0.634 | 0.634 | 0.634 | 0.0 | 1.05 Other | | 0.1003 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578450.0 ave 578450 max 578450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578450 Ave neighs/atom = 144.61250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908704656101, Press = 0.785392834247211 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -11538.163 -11538.163 -11708.783 -11708.783 330.07715 330.07715 72593.48 72593.48 2171.7768 2171.7768 85000 -11539.855 -11539.855 -11708.565 -11708.565 326.38002 326.38002 72813.053 72813.053 -977.18402 -977.18402 Loop time of 60.448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.429 ns/day, 16.791 hours/ns, 16.543 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 | 59.533 | 59.533 | 59.533 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17834 | 0.17834 | 0.17834 | 0.0 | 0.30 Output | 0.00016951 | 0.00016951 | 0.00016951 | 0.0 | 0.00 Modify | 0.6368 | 0.6368 | 0.6368 | 0.0 | 1.05 Other | | 0.09934 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580332.0 ave 580332 max 580332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580332 Ave neighs/atom = 145.08300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903209086266, Press = 0.308539673586913 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -11539.855 -11539.855 -11708.565 -11708.565 326.38002 326.38002 72813.053 72813.053 -977.18402 -977.18402 86000 -11540.519 -11540.519 -11711.223 -11711.223 330.23706 330.23706 72676.108 72676.108 827.23156 827.23156 Loop time of 60.9377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.418 ns/day, 16.927 hours/ns, 16.410 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.016 | 60.016 | 60.016 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18032 | 0.18032 | 0.18032 | 0.0 | 0.30 Output | 0.00017057 | 0.00017057 | 0.00017057 | 0.0 | 0.00 Modify | 0.64096 | 0.64096 | 0.64096 | 0.0 | 1.05 Other | | 0.1001 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578812.0 ave 578812 max 578812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578812 Ave neighs/atom = 144.70300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903147853953, Press = 0.437709704430105 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -11540.519 -11540.519 -11711.223 -11711.223 330.23706 330.23706 72676.108 72676.108 827.23156 827.23156 87000 -11541.589 -11541.589 -11712.632 -11712.632 330.89472 330.89472 72790.145 72790.145 -858.56883 -858.56883 Loop time of 61.1215 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.978 hours/ns, 16.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.197 | 60.197 | 60.197 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1813 | 0.1813 | 0.1813 | 0.0 | 0.30 Output | 0.00016861 | 0.00016861 | 0.00016861 | 0.0 | 0.00 Modify | 0.64225 | 0.64225 | 0.64225 | 0.0 | 1.05 Other | | 0.1004 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579938.0 ave 579938 max 579938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579938 Ave neighs/atom = 144.98450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886898002837, Press = 0.263266700734949 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -11541.589 -11541.589 -11712.632 -11712.632 330.89472 330.89472 72790.145 72790.145 -858.56883 -858.56883 88000 -11539.29 -11539.29 -11710.225 -11710.225 330.68446 330.68446 72653.614 72653.614 1227.2793 1227.2793 Loop time of 61.1492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.986 hours/ns, 16.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.224 | 60.224 | 60.224 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1819 | 0.1819 | 0.1819 | 0.0 | 0.30 Output | 0.00016869 | 0.00016869 | 0.00016869 | 0.0 | 0.00 Modify | 0.64312 | 0.64312 | 0.64312 | 0.0 | 1.05 Other | | 0.09979 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578590.0 ave 578590 max 578590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578590 Ave neighs/atom = 144.64750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882045782401, Press = 0.587232565913993 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -11539.29 -11539.29 -11710.225 -11710.225 330.68446 330.68446 72653.614 72653.614 1227.2793 1227.2793 89000 -11541.754 -11541.754 -11714.537 -11714.537 334.26102 334.26102 72748.846 72748.846 -460.12258 -460.12258 Loop time of 60.4924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.803 hours/ns, 16.531 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 | 59.577 | 59.577 | 59.577 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18006 | 0.18006 | 0.18006 | 0.0 | 0.30 Output | 0.00016989 | 0.00016989 | 0.00016989 | 0.0 | 0.00 Modify | 0.63513 | 0.63513 | 0.63513 | 0.0 | 1.05 Other | | 0.09989 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580006.0 ave 580006 max 580006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580006 Ave neighs/atom = 145.00150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872929364649, Press = 0.34289646433172 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -11541.754 -11541.754 -11714.537 -11714.537 334.26102 334.26102 72748.846 72748.846 -460.12258 -460.12258 90000 -11538.339 -11538.339 -11708.841 -11708.841 329.84642 329.84642 72712.641 72712.641 459.65245 459.65245 Loop time of 60.3143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.754 hours/ns, 16.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.405 | 59.405 | 59.405 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17698 | 0.17698 | 0.17698 | 0.0 | 0.29 Output | 0.00016553 | 0.00016553 | 0.00016553 | 0.0 | 0.00 Modify | 0.63238 | 0.63238 | 0.63238 | 0.0 | 1.05 Other | | 0.1002 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578984.0 ave 578984 max 578984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578984 Ave neighs/atom = 144.74600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864262669629, Press = 0.467668094936692 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -11538.339 -11538.339 -11708.841 -11708.841 329.84642 329.84642 72712.641 72712.641 459.65245 459.65245 91000 -11540.725 -11540.725 -11708.801 -11708.801 325.15326 325.15326 72739.891 72739.891 101.02739 101.02739 Loop time of 61.36 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.044 hours/ns, 16.297 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.433 | 60.433 | 60.433 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18253 | 0.18253 | 0.18253 | 0.0 | 0.30 Output | 0.00017035 | 0.00017035 | 0.00017035 | 0.0 | 0.00 Modify | 0.64489 | 0.64489 | 0.64489 | 0.0 | 1.05 Other | | 0.09988 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579650.0 ave 579650 max 579650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579650 Ave neighs/atom = 144.91250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874413707337, Press = 0.0636706956551704 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -11540.725 -11540.725 -11708.801 -11708.801 325.15326 325.15326 72739.891 72739.891 101.02739 101.02739 92000 -11534.045 -11534.045 -11707.76 -11707.76 336.06292 336.06292 72739.455 72739.455 293.30353 293.30353 Loop time of 60.5786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.827 hours/ns, 16.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.661 | 59.661 | 59.661 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17924 | 0.17924 | 0.17924 | 0.0 | 0.30 Output | 0.00016847 | 0.00016847 | 0.00016847 | 0.0 | 0.00 Modify | 0.63786 | 0.63786 | 0.63786 | 0.0 | 1.05 Other | | 0.1004 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579232.0 ave 579232 max 579232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579232 Ave neighs/atom = 144.80800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892644711848, Press = 0.398355629493846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -11534.045 -11534.045 -11707.76 -11707.76 336.06292 336.06292 72739.455 72739.455 293.30353 293.30353 93000 -11538.353 -11538.353 -11711.035 -11711.035 334.06593 334.06593 72788.475 72788.475 -778.49922 -778.49922 Loop time of 60.3472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.763 hours/ns, 16.571 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.434 | 59.434 | 59.434 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17832 | 0.17832 | 0.17832 | 0.0 | 0.30 Output | 0.00016771 | 0.00016771 | 0.00016771 | 0.0 | 0.00 Modify | 0.63505 | 0.63505 | 0.63505 | 0.0 | 1.05 Other | | 0.09947 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579276.0 ave 579276 max 579276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579276 Ave neighs/atom = 144.81900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893472085569, Press = 0.212341376021283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -11538.353 -11538.353 -11711.035 -11711.035 334.06593 334.06593 72788.475 72788.475 -778.49922 -778.49922 94000 -11540.586 -11540.586 -11711.17 -11711.17 330.0065 330.0065 72654.239 72654.239 1128.6649 1128.6649 Loop time of 60.9007 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.917 hours/ns, 16.420 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.979 | 59.979 | 59.979 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17961 | 0.17961 | 0.17961 | 0.0 | 0.29 Output | 0.00016923 | 0.00016923 | 0.00016923 | 0.0 | 0.00 Modify | 0.64 | 0.64 | 0.64 | 0.0 | 1.05 Other | | 0.1015 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578900.0 ave 578900 max 578900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578900 Ave neighs/atom = 144.72500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899035523289, Press = 0.517516418242708 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -11540.586 -11540.586 -11711.17 -11711.17 330.0065 330.0065 72654.239 72654.239 1128.6649 1128.6649 95000 -11532.708 -11532.708 -11705.449 -11705.449 334.17974 334.17974 72856.32 72856.32 -1304.6267 -1304.6267 Loop time of 60.6003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.833 hours/ns, 16.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.681 | 59.681 | 59.681 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18105 | 0.18105 | 0.18105 | 0.0 | 0.30 Output | 0.00022787 | 0.00022787 | 0.00022787 | 0.0 | 0.00 Modify | 0.63759 | 0.63759 | 0.63759 | 0.0 | 1.05 Other | | 0.1002 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579720.0 ave 579720 max 579720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579720 Ave neighs/atom = 144.93000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892869149865, Press = 0.447234907927025 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -11532.708 -11532.708 -11705.449 -11705.449 334.17974 334.17974 72856.32 72856.32 -1304.6267 -1304.6267 96000 -11541.557 -11541.557 -11712.874 -11712.874 331.42289 331.42289 72627.636 72627.636 1486.806 1486.806 Loop time of 60.678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.855 hours/ns, 16.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.761 | 59.761 | 59.761 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17916 | 0.17916 | 0.17916 | 0.0 | 0.30 Output | 0.00022885 | 0.00022885 | 0.00022885 | 0.0 | 0.00 Modify | 0.63733 | 0.63733 | 0.63733 | 0.0 | 1.05 Other | | 0.1003 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578662.0 ave 578662 max 578662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578662 Ave neighs/atom = 144.66550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.900804268537, Press = 0.321258742749547 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -11541.557 -11541.557 -11712.874 -11712.874 331.42289 331.42289 72627.636 72627.636 1486.806 1486.806 97000 -11537.71 -11537.71 -11709.353 -11709.353 332.05482 332.05482 72795.415 72795.415 -769.2171 -769.2171 Loop time of 60.5092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.808 hours/ns, 16.526 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 | 59.595 | 59.595 | 59.595 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17891 | 0.17891 | 0.17891 | 0.0 | 0.30 Output | 0.00017123 | 0.00017123 | 0.00017123 | 0.0 | 0.00 Modify | 0.63467 | 0.63467 | 0.63467 | 0.0 | 1.05 Other | | 0.1002 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579730.0 ave 579730 max 579730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579730 Ave neighs/atom = 144.93250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928013613922, Press = 0.530104185738458 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -11537.71 -11537.71 -11709.353 -11709.353 332.05482 332.05482 72795.415 72795.415 -769.2171 -769.2171 98000 -11538.107 -11538.107 -11712.644 -11712.644 337.65401 337.65401 72703.393 72703.393 494.22709 494.22709 Loop time of 60.2818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.433 ns/day, 16.745 hours/ns, 16.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.368 | 59.368 | 59.368 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17808 | 0.17808 | 0.17808 | 0.0 | 0.30 Output | 0.00017057 | 0.00017057 | 0.00017057 | 0.0 | 0.00 Modify | 0.63596 | 0.63596 | 0.63596 | 0.0 | 1.05 Other | | 0.0991 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578768.0 ave 578768 max 578768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578768 Ave neighs/atom = 144.69200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928545673101, Press = 0.232139517388664 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -11538.107 -11538.107 -11712.644 -11712.644 337.65401 337.65401 72703.393 72703.393 494.22709 494.22709 99000 -11532.846 -11532.846 -11707.944 -11707.944 338.73945 338.73945 72821.999 72821.999 -979.76102 -979.76102 Loop time of 60.5975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.833 hours/ns, 16.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.682 | 59.682 | 59.682 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17757 | 0.17757 | 0.17757 | 0.0 | 0.29 Output | 0.00017876 | 0.00017876 | 0.00017876 | 0.0 | 0.00 Modify | 0.63922 | 0.63922 | 0.63922 | 0.0 | 1.05 Other | | 0.099 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579080.0 ave 579080 max 579080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579080 Ave neighs/atom = 144.77000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.956910315247, Press = 0.503366891137664 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -11532.846 -11532.846 -11707.944 -11707.944 338.73945 338.73945 72821.999 72821.999 -979.76102 -979.76102 100000 -11540.463 -11540.463 -11711.173 -11711.173 330.24999 330.24999 72692.683 72692.683 607.11605 607.11605 Loop time of 60.5125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.809 hours/ns, 16.526 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 | 59.598 | 59.598 | 59.598 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17934 | 0.17934 | 0.17934 | 0.0 | 0.30 Output | 0.00016844 | 0.00016844 | 0.00016844 | 0.0 | 0.00 Modify | 0.63524 | 0.63524 | 0.63524 | 0.0 | 1.05 Other | | 0.09982 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578868.0 ave 578868 max 578868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578868 Ave neighs/atom = 144.71700 Neighbor list builds = 0 Dangerous builds = 0 72738.7287817081 LAMMPS calculation completed