LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5200008 3.5200008 3.5200008 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200008 35.200008 35.200008) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200008 35.200008 35.200008) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43614.2364258484 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_657255834688_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43614.236 43614.236 3457.8627 3457.8627 1000 -17520.749 -17520.749 -17666.952 -17666.952 282.84015 282.84015 44028.919 44028.919 1705.3041 1705.3041 Loop time of 71.7257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.924 hours/ns, 13.942 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 | 70.64 | 70.64 | 70.64 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21325 | 0.21325 | 0.21325 | 0.0 | 0.30 Output | 0.00023135 | 0.00023135 | 0.00023135 | 0.0 | 0.00 Modify | 0.7656 | 0.7656 | 0.7656 | 0.0 | 1.07 Other | | 0.1061 | | | 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: 704000.0 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176.00000 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17520.749 -17520.749 -17666.952 -17666.952 282.84015 282.84015 44028.919 44028.919 1705.3041 1705.3041 2000 -17522.574 -17522.574 -17665.763 -17665.763 277.00982 277.00982 44050.983 44050.983 544.63736 544.63736 Loop time of 75.6253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.007 hours/ns, 13.223 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.477 | 74.477 | 74.477 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22295 | 0.22295 | 0.22295 | 0.0 | 0.29 Output | 0.00026709 | 0.00026709 | 0.00026709 | 0.0 | 0.00 Modify | 0.8165 | 0.8165 | 0.8165 | 0.0 | 1.08 Other | | 0.1086 | | | 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: 715070.0 ave 715070 max 715070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715070 Ave neighs/atom = 178.76750 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17522.574 -17522.574 -17665.763 -17665.763 277.00982 277.00982 44050.983 44050.983 544.63736 544.63736 3000 -17527.527 -17527.527 -17666.452 -17666.452 268.75885 268.75885 44033.028 44033.028 1288.7675 1288.7675 Loop time of 75.5214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.978 hours/ns, 13.241 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.38 | 74.38 | 74.38 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22013 | 0.22013 | 0.22013 | 0.0 | 0.29 Output | 0.0003341 | 0.0003341 | 0.0003341 | 0.0 | 0.00 Modify | 0.81137 | 0.81137 | 0.81137 | 0.0 | 1.07 Other | | 0.1099 | | | 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: 714962.0 ave 714962 max 714962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714962 Ave neighs/atom = 178.74050 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Timstep : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17487.315 -17487.315 -17645.472 -17645.472 305.96659 305.96659 44110.403 44110.403 446.04728 446.04728 4000 -17479.484 -17479.484 -17643.221 -17643.221 316.76175 316.76175 44132.366 44132.366 -290.86864 -290.86864 Loop time of 71.7318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.925 hours/ns, 13.941 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 | 70.672 | 70.672 | 70.672 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21027 | 0.21027 | 0.21027 | 0.0 | 0.29 Output | 0.00022175 | 0.00022175 | 0.00022175 | 0.0 | 0.00 Modify | 0.74394 | 0.74394 | 0.74394 | 0.0 | 1.04 Other | | 0.1053 | | | 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: 715626.0 ave 715626 max 715626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715626 Ave neighs/atom = 178.90650 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17479.484 -17479.484 -17643.221 -17643.221 316.76175 316.76175 44132.366 44132.366 -290.86864 -290.86864 5000 -17488.044 -17488.044 -17646.99 -17646.99 307.49321 307.49321 44098.578 44098.578 847.92401 847.92401 Loop time of 75.7403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.039 hours/ns, 13.203 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 | 74.604 | 74.604 | 74.604 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22222 | 0.22222 | 0.22222 | 0.0 | 0.29 Output | 0.00022652 | 0.00022652 | 0.00022652 | 0.0 | 0.00 Modify | 0.80692 | 0.80692 | 0.80692 | 0.0 | 1.07 Other | | 0.1069 | | | 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: 715630.0 ave 715630 max 715630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715630 Ave neighs/atom = 178.90750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 309.997621472731, Press = -370.965773419251 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17488.044 -17488.044 -17646.99 -17646.99 307.49321 307.49321 44098.578 44098.578 847.92401 847.92401 6000 -17481.729 -17481.729 -17641.008 -17641.008 308.13468 308.13468 44138.55 44138.55 -499.69076 -499.69076 Loop time of 77.9873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.663 hours/ns, 12.823 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 | 76.797 | 76.797 | 76.797 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22783 | 0.22783 | 0.22783 | 0.0 | 0.29 Output | 0.00023114 | 0.00023114 | 0.00023114 | 0.0 | 0.00 Modify | 0.85377 | 0.85377 | 0.85377 | 0.0 | 1.09 Other | | 0.1084 | | | 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: 715864.0 ave 715864 max 715864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715864 Ave neighs/atom = 178.96600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.151029913, Press = 19.9975812945459 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17481.729 -17481.729 -17641.008 -17641.008 308.13468 308.13468 44138.55 44138.55 -499.69076 -499.69076 7000 -17483.804 -17483.804 -17644.828 -17644.828 311.51176 311.51176 44100.981 44100.981 974.59468 974.59468 Loop time of 77.9756 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.660 hours/ns, 12.825 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 | 76.79 | 76.79 | 76.79 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22518 | 0.22518 | 0.22518 | 0.0 | 0.29 Output | 0.00028629 | 0.00028629 | 0.00028629 | 0.0 | 0.00 Modify | 0.851 | 0.851 | 0.851 | 0.0 | 1.09 Other | | 0.1089 | | | 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: 715996.0 ave 715996 max 715996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighborghbors = 717028 Ave neighs/atom = 179.25700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846929042644, Press = 42.5873481124751 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17464.11 -17464.11 -17635.321 -17635.321 331.21912 331.21912 44154.229 44154.229 -296.32112 -296.32112 8000 -17464.501 -17464.501 -17634.513 -17634.513 328.90133 328.90133 44186.489 44186.489 -1819.7183 -1819.7183 Loop time of 76.5286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.258 hours/ns, 13.067 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 | 75.35 | 75.35 | 75.35 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22629 | 0.22629 | 0.22629 | 0.0 | 0.30 Output | 0.00018097 | 0.00018097 | 0.00018097 | 0.0 | 0.00 Modify | 0.84423 | 0.84423 | 0.84423 | 0.0 | 1.10 Other | | 0.1079 | | | 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: 716206.0 ave 716206 max 716206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716206 Ave neighs/atom = 179.05150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.538411079972, Press = -7.08315562148213 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17464.501 -17464.501 -17634.513 -17634.513 328.90133 328.90133 44186.489 44186.489 -1819.7183 -1819.7183 9000 -17459.035 -17459.035 -17633.426 -17633.426 337.37065 337.37065 44117.016 44117.016 1912.2028 1912.2028 Loop time of 76.6565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.293 hours/ns, 13.045 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.48 | 75.48 | 75.48 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22273 | 0.22273 | 0.22273 | 0.0 | 0.29 Output | 0.00022698 | 0.00022698 | 0.00022698 | 0.0 | 0.00 Modify | 0.84432 | 0.84432 | 0.84432 | 0.0 | 1.10 Other | | 0.1091 | | | 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: 715632.0 ave 715632 max 715632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715632 Ave neighs/atom = 178.90800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.714615020904, Press = -2.7284288298408 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17459.035 -17459.035 -17633.426 -17633.426 337.37065 337.37065 44117.016 44117.016 1912.2028 1912.2028 10000 -17464.755 -17464.755 -17638.541 -17638.541 336.20162 336.20162 44147.9 44147.9 -190.50609 -190.50609 Loop time of 76.9987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.389 hours/ns, 12.987 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.824 | 75.824 | 75.824 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22367 | 0.22367 | 0.22367 | 0.0 | 0.29 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.84273 | 0.84273 | 0.84273 | 0.0 | 1.09 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: 716488.0 ave 716488 max 716488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716488 Ave neighs/atom = 179.12200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430745096326, Press = 13.5990585366837 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17464.755 -17464.755 -17638.541 -17638.541 336.20162 336.20162 44147.9 44147.9 -190.50609 -190.50609 11000 -17464.85 -17464.85 -17635.878 -17635.878 330.86579 330.86579 44191.291 44191.291 -2168.551 -2168.551 Loop time of 76.7858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.125 ns/day, 21.329 hours/ns, 13.023 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 | 75.612 | 75.612 | 75.612 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22363 | 0.22363 | 0.22363 | 0.0 | 0.29 Output | 0.00021221 | 0.00021221 | 0.00021221 | 0.0 | 0.00 Modify | 0.84187 | 0.84187 | 0.84187 | 0.0 | 1.10 Other | | 0.1081 | | | 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: 715484.0 ave 715484 max 715484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715484 Ave neighs/atom = 178.87100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36516764683, Press = -5.26435519060747 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17464.85 -17464.85 -17635.878 -17635.878 330.86579 330.86579 44191.291 44191.291 -2168.551 -2168.551 12000 -17465.56 -17465.56 -17636.626 -17636.626 330.93903 330.93903 44121.673 44121.673 1200.1372 1200.1372 Loop time of 76.3239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.201 hours/ns, 13.102 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 | 75.158 | 75.158 | 75.158 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.222 | 0.222 | 0.222 | 0.0 | 0.29 Output | 0.00023425 | 0.00023425 | 0.00023425 | 0.0 | 0.00 Modify | 0.83685 | 0.83685 | 0.83685 | 0.0 | 1.10 Other | | 0.1063 | | | 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: 715388.0 ave 715388 max 715388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715388 Ave neighs/atom = 178.84700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.958977271298, Press = -2.76225669439941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17465.56 -17465.56 -17636.626 -17636.626 330.93903 330.93903 44121.673 44121.673 1200.1372 1200.1372 13000 -17466.908 -17466.908 -17638.908 -17638.908 332.74626 332.74626 44136.009 44136.009 215.25321 215.25321 Loop time of 76.3426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.206 hours/ns, 13.099 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 | 75.148 | 75.148 | 75.148 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22475 | 0.22475 | 0.22475 | 0.0 | 0.29 Output | 0.00028076 | 0.00028076 | 0.00028076 | 0.0 | 0.00 Modify | 0.86086 | 0.86086 | 0.86086 | 0.0 | 1.13 Other | | 0.1088 | | | 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: 716226.0 ave 716226 max 716226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716226 Ave neighs/atom = 179.05650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.998287246229, Press = 4.72457886065214 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17466.908 -17466.908 -17638.908 -17638.908 332.74626 332.74626 44136.009 44136.009 215.25321 215.25321 14000 -17461.978 -17461.978 -17636.883 -17636.883 338.36633 338.36633 44165.829 44165.829 -892.70152 -892.70152 Loop time of 76.2923 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.192 hours/ns, 13.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.132 | 75.132 | 75.132 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22106 | 0.22106 | 0.22106 | 0.0 | 0.29 Output | 0.00022804 | 0.00022804 | 0.00022804 | 0.0 | 0.00 Modify | 0.83158 | 0.83158 | 0.83158 | 0.0 | 1.09 Other | | 0.107 | | | 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: 715888.0 ave 715888 max 715888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715888 Ave neighs/atom = 178.97200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838426272408, Press = 2.13461028031468 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17461.978 -17461.978 -17636.883 -17636.883 338.36633 338.36633 44165.829 44165.829 -892.70152 -892.70152 15000 -17470.678 -17470.678 -17641.325 -17641.325 330.12804 330.12804 44137.449 44137.449 -409.66795 -409.66795 Loop time of 76.1986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.166 hours/ns, 13.124 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.037 | 75.037 | 75.037 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21947 | 0.21947 | 0.21947 | 0.0 | 0.29 Output | 0.00017871 | 0.00017871 | 0.00017871 | 0.0 | 0.00 Modify | 0.83421 | 0.83421 | 0.83421 | 0.0 | 1.09 Other | | 0.1078 | | | 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: 715702.0 ave 715702 max 715702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715702 Ave neighs/atom = 178.92550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.672773429173, Press = -1.49168932226634 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17470.678 -17470.678 -17641.325 -17641.325 330.12804 330.12804 44137.449 44137.449 -409.66795 -409.66795 16000 -17464.94 -17464.94 -17635.308 -17635.308 329.58718 329.58718 44126.043 44126.043 1198.1278 1198.1278 Loop time of 76.2837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.190 hours/ns, 13.109 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.114 | 75.114 | 75.114 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22209 | 0.22209 | 0.22209 | 0.0 | 0.29 Output | 0.00023291 | 0.00023291 | 0.00023291 | 0.0 | 0.00 Modify | 0.84008 | 0.84008 | 0.84008 | 0.0 | 1.10 Other | | 0.1072 | | | 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: 716008.0 ave 716008 max 716008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716008 Ave neighs/atom = 179.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.68189034729, Press = 1.21894951526806 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17464.94 -17464.94 -17635.308 -17635.308 329.58718 329.58718 44126.043 44126.043 1198.1278 1198.1278 17000 -17455.453 -17455.453 -17631.329 -17631.329 340.24543 340.24543 44162.597 44162.597 -77.362201 -77.362201 Loop time of 71.2888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.212 ns/day, 19.802 hours/ns, 14.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.22 | 70.22 | 70.22 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20632 | 0.20632 | 0.20632 | 0.0 | 0.29 Output | 0.00017493 | 0.00017493 | 0.00017493 | 0.0 | 0.00 Modify | 0.75754 | 0.75754 | 0.75754 | 0.0 | 1.06 Other | | 0.1047 | | | 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: 716390.0 ave 716390 max 716390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716390 Ave neighs/atom = 179.09750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792219267872, Press = 0.180822412395762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17455.453 -17455.453 -17631.329 -17631.329 340.24543 340.24543 44162.597 44162.597 -77.362201 -77.362201 18000 -17464.737 -17464.737 -17639.295 -17639.295 337.69388 337.69388 44134.2 44134.2 426.88371 426.88371 Loop time of 65.7688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.269 hours/ns, 15.205 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.813 | 64.813 | 64.813 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18884 | 0.18884 | 0.18884 | 0.0 | 0.29 Output | 0.00017535 | 0.00017535 | 0.00017535 | 0.0 | 0.00 Modify | 0.66576 | 0.66576 | 0.66576 | 0.0 | 1.01 Other | | 0.101 | | | 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: 716262.0 ave 716262 max 716262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716262 Ave neighs/atom = 179.06550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891965592244, Press = 2.28309376475483 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17464.737 -17464.737 -17639.295 -17639.295 337.69388 337.69388 44134.2 44134.2 426.88371 426.88371 19000 -17458.537 -17458.537 -17630.829 -17630.829 333.31087 333.31087 44192.78 44192.78 -1661.3809 -1661.3809 Loop time of 65.6835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.245 hours/ns, 15.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.726 | 64.726 | 64.726 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18961 | 0.18961 | 0.18961 | 0.0 | 0.29 Output | 0.0002278 | 0.0002278 | 0.0002278 | 0.0 | 0.00 Modify | 0.66615 | 0.66615 | 0.66615 | 0.0 | 1.01 Other | | 0.101 | | | 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: 715996.0 ave 715996 max 715996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715996 Ave neighs/atom = 178.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.042217100795, Press = 0.305417091952561 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17458.537 -17458.537 -17630.829 -17630.829 333.31087 333.31087 44192.78 44192.78 -1661.3809 -1661.3809 20000 -17465.603 -17465.603 -17634.248 -17634.248 326.25599 326.25599 44131.819 44131.819 1002.0262 1002.0262 Loop time of 66.2922 on 1 procs for 1000 steps with 4000 atoms Performance: 1.303 ns/day, 18.414 hours/ns, 15.085 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 | 65.331 | 65.331 | 65.331 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18953 | 0.18953 | 0.18953 | 0.0 | 0.29 Output | 0.00017725 | 0.00017725 | 0.00017725 | 0.0 | 0.00 Modify | 0.67091 | 0.67091 | 0.67091 | 0.0 | 1.01 Other | | 0.1005 | | | 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: 715570.0 ave 715570 max 715570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715570 Ave neighs/atom = 178.89250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.091564998358, Press = -3.31615087793939 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17465.603 -17465.603 -17634.248 -17634.248 326.25599 326.25599 44131.819 44131.819 1002.0262 1002.0262 21000 -17459.925 -17459.925 -17632.849 -17632.849 334.53204 334.53204 44110.712 44110.712 2237.3781 2237.3781 Loop time of 67.5205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.756 hours/ns, 14.810 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 | 66.54 | 66.54 | 66.54 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19443 | 0.19443 | 0.19443 | 0.0 | 0.29 Output | 0.00017997 | 0.00017997 | 0.00017997 | 0.0 | 0.00 Modify | 0.68465 | 0.68465 | 0.68465 | 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: 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: 716020.0 ave 716020 max 716020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716020 Ave neighs/atom = 179.00500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.16549158704, Press = 2.53181230451206 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17459.925 -17459.925 -17632.849 -17632.849 334.53204 334.53204 44110.712 44110.712 2237.3781 2237.3781 22000 -17462.724 -17462.724 -17636.588 -17636.588 336.3524 336.3524 44182.879 44182.879 -1730.2299 -1730.2299 Loop time of 66.5361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.482 hours/ns, 15.029 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 | 65.572 | 65.572 | 65.572 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19074 | 0.19074 | 0.19074 | 0.0 | 0.29 Output | 0.00017725 | 0.00017725 | 0.00017725 | 0.0 | 0.00 Modify | 0.67081 | 0.67081 | 0.67081 | 0.0 | 1.01 Other | | 0.102 | | | 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: 716744.0 ave 716744 max 716744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716744 Ave neighs/atom = 179.18600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.075875215887, Press = 2.84623630045157 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17462.724 -17462.724 -17636.588 -17636.588 336.3524 336.3524 44182.879 44182.879 -1730.2299 -1730.2299 23000 -17465.197 -17465.197 -17634.08 -17634.08 326.71481 326.71481 44168.936 44168.936 -872.03938 -872.03938 Loop time of 66.538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.483 hours/ns, 15.029 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 | 65.573 | 65.573 | 65.573 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19036 | 0.19036 | 0.19036 | 0.0 | 0.29 Output | 0.00017997 | 0.00017997 | 0.00017997 | 0.0 | 0.00 Modify | 0.67177 | 0.67177 | 0.67177 | 0.0 | 1.01 Other | | 0.1024 | | | 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: 715396.0 ave 715396 max 715396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715396 Ave neighs/atom = 178.84900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.017372839964, Press = -3.81630961901773 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17465.197 -17465.197 -17634.08 -17634.08 326.71481 326.71481 44168.936 44168.936 -872.03938 -872.03938 24000 -17460.364 -17460.364 -17634.721 -17634.721 337.30472 337.30472 44088.062 44088.062 3246.2708 3246.2708 Loop time of 73.5497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.430 hours/ns, 13.596 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 | 72.445 | 72.445 | 72.445 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2157 | 0.2157 | 0.2157 | 0.0 | 0.29 Output | 0.00021814 | 0.00021814 | 0.00021814 | 0.0 | 0.00 Modify | 0.78334 | 0.78334 | 0.78334 | 0.0 | 1.07 Other | | 0.1056 | | | 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: 715682.0 ave 715682 max 715682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715682 Ave neighs/atom = 178.92050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945797718941, Press = 0.855488767106492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17460.364 -17460.364 -17634.721 -17634.721 337.30472 337.30472 44088.062 44088.062 3246.2708 3246.2708 25000 -17472.064 -17472.064 -17638.876 -17638.876 322.70904 322.70904 44149.112 44149.112 -643.37088 -643.37088 Loop time of 77.5591 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.544 hours/ns, 12.893 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 | 76.377 | 76.377 | 76.377 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22659 | 0.22659 | 0.22659 | 0.0 | 0.29 Output | 0.00022355 | 0.00022355 | 0.00022355 | 0.0 | 0.00 Modify | 0.84539 | 0.84539 | 0.84539 | 0.0 | 1.09 Other | | 0.1095 | | | 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: 716736.0 ave 716736 max 716736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716736 Ave neighs/atom = 179.18400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894071412945, Press = 2.38098521400637 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17472.064 -17472.064 -17638.876 -17638.876 322.70904 322.70904 44149.112 44149.112 -643.37088 -643.37088 26000 -17462.992 -17462.992 -17638.956 -17638.956 340.41438 340.41438 44162.065 44162.065 -1179.2376 -1179.2376 Loop time of 76.7784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.125 ns/day, 21.327 hours/ns, 13.024 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 | 75.619 | 75.619 | 75.619 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22399 | 0.22399 | 0.22399 | 0.0 | 0.29 Output | 0.00023573 | 0.00023573 | 0.00023573 | 0.0 | 0.00 Modify | 0.8269 | 0.8269 | 0.8269 | 0.0 | 1.08 Other | | 0.1081 | | | 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: 715744.0 ave 715744 max 715744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715744 Ave neighs/atom = 178.93600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.825467807294, Press = -0.736005345350904 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17462.992 -17462.992 -17638.956 -17638.956 340.41438 340.41438 44162.065 44162.065 -1179.2376 -1179.2376 27000 -17466.755 -17466.755 -17637.736 -17637.736 330.77411 330.77411 44135.084 44135.084 376.11131 376.11131 Loop time of 76.8386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.124 ns/day, 21.344 hours/ns, 13.014 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 | 75.654 | 75.654 | 75.654 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22546 | 0.22546 | 0.22546 | 0.0 | 0.29 Output | 0.00018272 | 0.00018272 | 0.00018272 | 0.0 | 0.00 Modify | 0.84917 | 0.84917 | 0.84917 | 0.0 | 1.11 Other | | 0.11 | | | 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: 715942.0 ave 715942 max 715942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715942 Ave neighs/atom = 178.98550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828357492677, Press = -0.324697043556628 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17466.755 -17466.755 -17637.736 -17637.736 330.77411 330.77411 44135.084 44135.084 376.11131 376.11131 28000 -17464.736 -17464.736 -17634.883 -17634.883 329.16051 329.16051 44145.026 44145.026 266.55232 266.55232 Loop time of 76.7909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.125 ns/day, 21.331 hours/ns, 13.022 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.608 | 75.608 | 75.608 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22651 | 0.22651 | 0.22651 | 0.0 | 0.29 Output | 0.00023113 | 0.00023113 | 0.00023113 | 0.0 | 0.00 Modify | 0.84805 | 0.84805 | 0.84805 | 0.0 | 1.10 Other | | 0.1082 | | | 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: 716166.0 ave 716166 max 716166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716166 Ave neighs/atom = 179.04150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82596622368, Press = 1.64374645086734 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17464.736 -17464.736 -17634.883 -17634.883 329.16051 329.16051 44145.026 44145.026 266.55232 266.55232 29000 -17465.412 -17465.412 -17633.519 -17633.519 325.21352 325.21352 44202.676 44202.676 -2605.006 -2605.006 Loop time of 71.2721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.212 ns/day, 19.798 hours/ns, 14.031 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 | 70.204 | 70.204 | 70.204 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20672 | 0.20672 | 0.20672 | 0.0 | 0.29 Output | 0.00017649 | 0.00017649 | 0.00017649 | 0.0 | 0.00 Modify | 0.75696 | 0.75696 | 0.75696 | 0.0 | 1.06 Other | | 0.1039 | | | 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: 716174.0 ave 716174 max 716174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716174 Ave neighs/atom = 179.04350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.731043942942, Press = -0.973655070578199 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17465.412 -17465.412 -17633.519 -17633.519 325.21352 325.21352 44202.676 44202.676 -2605.006 -2605.006 30000 -17467.044 -17467.044 -17637.323 -17637.323 329.41623 329.41623 44113.613 44113.613 1467.0469 1467.0469 Loop time of 67.5535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.765 hours/ns, 14.803 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.591 | 66.591 | 66.591 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19567 | 0.19567 | 0.19567 | 0.0 | 0.29 Output | 0.00018059 | 0.00018059 | 0.00018059 | 0.0 | 0.00 Modify | 0.67045 | 0.67045 | 0.67045 | 0.0 | 0.99 Other | | 0.09644 | | | 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: 715488.0 ave 715488 max 715488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715488 Ave neighs/atom = 178.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.749845159282, Press = -1.73214368641762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17467.044 -17467.044 -17637.323 -17637.323 329.41623 329.41623 44113.613 44113.613 1467.0469 1467.0469 31000 -17461.107 -17461.107 -17634.516 -17634.516 335.4717 335.4717 44128.184 44128.184 1131.0044 1131.0044 Loop time of 67.7603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.822 hours/ns, 14.758 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.799 | 66.799 | 66.799 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19504 | 0.19504 | 0.19504 | 0.0 | 0.29 Output | 0.00022576 | 0.00022576 | 0.00022576 | 0.0 | 0.00 Modify | 0.66956 | 0.66956 | 0.66956 | 0.0 | 0.99 Other | | 0.09619 | | | 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: 716486.0 ave 716486 max 716486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716486 Ave neighs/atom = 179.12150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712587539096, Press = 1.92159077745311 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17461.107 -17461.107 -17634.516 -17634.516 335.4717 335.4717 44128.184 44128.184 1131.0044 1131.0044 32000 -17468.246 -17468.246 -17635.771 -17635.771 324.08758 324.08758 44160.817 44160.817 -752.1479 -752.1479 Loop time of 67.7919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.831 hours/ns, 14.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.826 | 66.826 | 66.826 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19753 | 0.19753 | 0.19753 | 0.0 | 0.29 Output | 0.00018183 | 0.00018183 | 0.00018183 | 0.0 | 0.00 Modify | 0.6723 | 0.6723 | 0.6723 | 0.0 | 0.99 Other | | 0.09604 | | | 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: 716548.0 ave 716548 max 716548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716548 Ave neighs/atom = 179.13700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.661559303595, Press = 0.525453390018756 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17468.246 -17468.246 -17635.771 -17635.771 324.08758 324.08758 44160.817 44160.817 -752.1479 -752.1479 33000 -17461.45 -17461.45 -17629.667 -17629.667 325.42809 325.42809 44156.792 44156.792 219.98348 219.98348 Loop time of 67.7689 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.825 hours/ns, 14.756 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.8 | 66.8 | 66.8 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19953 | 0.19953 | 0.19953 | 0.0 | 0.29 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.67406 | 0.67406 | 0.67406 | 0.0 | 0.99 Other | | 0.09515 | | | 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: 715806.0 ave 715806 max 715806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715806 Ave neighs/atom = 178.95150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.620898459186, Press = -0.724942575742279 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17461.45 -17461.45 -17629.667 -17629.667 325.42809 325.42809 44156.792 44156.792 219.98348 219.98348 34000 -17462.206 -17462.206 -17635.031 -17635.031 334.34179 334.34179 44106.867 44106.867 2273.8647 2273.8647 Loop time of 67.9781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.883 hours/ns, 14.711 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.01 | 67.01 | 67.01 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19791 | 0.19791 | 0.19791 | 0.0 | 0.29 Output | 0.00017777 | 0.00017777 | 0.00017777 | 0.0 | 0.00 Modify | 0.67509 | 0.67509 | 0.67509 | 0.0 | 0.99 Other | | 0.09534 | | | 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: 716280.0 ave 716280 max 716280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716280 Ave neighs/atom = 179.07000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.606287784105, Press = 0.813918475216318 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17462.206 -17462.206 -17635.031 -17635.031 334.34179 334.34179 44106.867 44106.867 2273.8647 2273.8647 35000 -17468.695 -17468.695 -17638.093 -17638.093 327.71048 327.71048 44185.718 44185.718 -2393.3131 -2393.3131 Loop time of 68.3904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 18.997 hours/ns, 14.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.425 | 67.425 | 67.425 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19871 | 0.19871 | 0.19871 | 0.0 | 0.29 Output | 0.00018007 | 0.00018007 | 0.00018007 | 0.0 | 0.00 Modify | 0.67063 | 0.67063 | 0.67063 | 0.0 | 0.98 Other | | 0.09627 | | | 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: 716364.0 ave 716364 max 716364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716364 Ave neighs/atom = 179.09100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.60847657868, Press = 3.27844707407428 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17468.695 -17468.695 -17638.093 -17638.093 327.71048 327.71048 44185.718 44185.718 -2393.3131 -2393.3131 36000 -17461.542 -17461.542 -17636.381 -17636.381 338.23765 338.23765 44177.994 44177.994 -1236.8006 -1236.8006 Loop time of 67.0752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.632 hours/ns, 14.909 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.113 | 66.113 | 66.113 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19439 | 0.19439 | 0.19439 | 0.0 | 0.29 Output | 0.00017354 | 0.00017354 | 0.00017354 | 0.0 | 0.00 Modify | 0.66997 | 0.66997 | 0.66997 | 0.0 | 1.00 Other | | 0.09775 | | | 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: 715570.0 ave 715570 max 715570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715570 Ave neighs/atom = 178.89250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.56168205136, Press = -1.23087066626678 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17461.542 -17461.542 -17636.381 -17636.381 338.23765 338.23765 44177.994 44177.994 -1236.8006 -1236.8006 37000 -17466.58 -17466.58 -17634.669 -17634.669 325.17885 325.17885 44123.002 44123.002 1370.2808 1370.2808 Loop time of 65.7259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.257 hours/ns, 15.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.77 | 64.77 | 64.77 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18948 | 0.18948 | 0.18948 | 0.0 | 0.29 Output | 0.00044211 | 0.00044211 | 0.00044211 | 0.0 | 0.00 Modify | 0.66502 | 0.66502 | 0.66502 | 0.0 | 1.01 Other | | 0.1012 | | | 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: 715570.0 ave 715570 max 715570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715570 Ave neighs/atom = 178.89250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.531721455235, Press = 0.602264186192596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17466.58 -17466.58 -17634.669 -17634.669 325.17885 325.17885 44123.002 44123.002 1370.2808 1370.2808 38000 -17464.609 -17464.609 -17634.855 -17634.855 329.35232 329.35232 44148.577 44148.577 30.677632 30.677632 Loop time of 65.7051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.251 hours/ns, 15.220 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.75 | 64.75 | 64.75 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18875 | 0.18875 | 0.18875 | 0.0 | 0.29 Output | 0.00017856 | 0.00017856 | 0.00017856 | 0.0 | 0.00 Modify | 0.66452 | 0.66452 | 0.66452 | 0.0 | 1.01 Other | | 0.1017 | | | 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: 716462.0 ave 716462 max 716462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716462 Ave neighs/atom = 179.11550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.557847363663, Press = 0.767783632481088 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17464.609 -17464.609 -17634.855 -17634.855 329.35232 329.35232 44148.577 44148.577 30.677632 30.677632 39000 -17461.575 -17461.575 -17632.8 -17632.8 331.24629 331.24629 44165.726 44165.726 -304.38934 -304.38934 Loop time of 65.7933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.276 hours/ns, 15.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.838 | 64.838 | 64.838 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18811 | 0.18811 | 0.18811 | 0.0 | 0.29 Output | 0.00017766 | 0.00017766 | 0.00017766 | 0.0 | 0.00 Modify | 0.66545 | 0.66545 | 0.66545 | 0.0 | 1.01 Other | | 0.1014 | | | 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: 716038.0 ave 716038 max 716038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716038 Ave neighs/atom = 179.00950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.560584779013, Press = -0.771471615450263 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17461.575 -17461.575 -17632.8 -17632.8 331.24629 331.24629 44165.726 44165.726 -304.38934 -304.38934 40000 -17466.205 -17466.205 -17637.802 -17637.802 331.96426 331.96426 44102.721 44102.721 1984.9577 1984.9577 Loop time of 65.7608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.267 hours/ns, 15.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.806 | 64.806 | 64.806 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18784 | 0.18784 | 0.18784 | 0.0 | 0.29 Output | 0.00017652 | 0.00017652 | 0.00017652 | 0.0 | 0.00 Modify | 0.66471 | 0.66471 | 0.66471 | 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: 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: 715770.0 ave 715770 max 715770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715770 Ave neighs/atom = 178.94250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.57718723259, Press = 0.618284028012697 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17466.205 -17466.205 -17637.802 -17637.802 331.96426 331.96426 44102.721 44102.721 1984.9577 1984.9577 41000 -17461.843 -17461.843 -17635.558 -17635.558 336.06399 336.06399 44174.421 44174.421 -1333.1468 -1333.1468 Loop time of 65.7374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.260 hours/ns, 15.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.783 | 64.783 | 64.783 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18797 | 0.18797 | 0.18797 | 0.0 | 0.29 Output | 0.00017733 | 0.00017733 | 0.00017733 | 0.0 | 0.00 Modify | 0.66626 | 0.66626 | 0.66626 | 0.0 | 1.01 Other | | 0.1003 | | | 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: 716406.0 ave 716406 max 716406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716406 Ave neighs/atom = 179.10150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.537638547706, Press = 1.31491562308864 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17461.843 -17461.843 -17635.558 -17635.558 336.06399 336.06399 44174.421 44174.421 -1333.1468 -1333.1468 42000 -17464.129 -17464.129 -17638.098 -17638.098 336.5545 336.5545 44169.089 44169.089 -1345.6609 -1345.6609 Loop time of 65.764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.268 hours/ns, 15.206 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.808 | 64.808 | 64.808 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18889 | 0.18889 | 0.18889 | 0.0 | 0.29 Output | 0.00018045 | 0.00018045 | 0.00018045 | 0.0 | 0.00 Modify | 0.6653 | 0.6653 | 0.6653 | 0.0 | 1.01 Other | | 0.1016 | | | 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: 715860.0 ave 715860 max 715860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715860 Ave neighs/atom = 178.96500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.543785852039, Press = -0.703534131784199 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17464.129 -17464.129 -17638.098 -17638.098 336.5545 336.5545 44169.089 44169.089 -1345.6609 -1345.6609 43000 -17458.138 -17458.138 -17633.675 -17633.675 339.58718 339.58718 44117.871 44117.871 1792.5756 1792.5756 Loop time of 65.7371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.260 hours/ns, 15.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.78 | 64.78 | 64.78 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18888 | 0.18888 | 0.18888 | 0.0 | 0.29 Output | 0.00023026 | 0.00023026 | 0.00023026 | 0.0 | 0.00 Modify | 0.66645 | 0.66645 | 0.66645 | 0.0 | 1.01 Other | | 0.1013 | | | 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: 715788.0 ave 715788 max 715788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715788 Ave neighs/atom = 178.94700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.611316774461, Press = -0.181419916373304 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17458.138 -17458.138 -17633.675 -17633.675 339.58718 339.58718 44117.871 44117.871 1792.5756 1792.5756 44000 -17460.91 -17460.91 -17634.307 -17634.307 335.44798 335.44798 44145.889 44145.889 284.10501 284.10501 Loop time of 65.7494 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.264 hours/ns, 15.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.793 | 64.793 | 64.793 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18968 | 0.18968 | 0.18968 | 0.0 | 0.29 Output | 0.00017523 | 0.00017523 | 0.00017523 | 0.0 | 0.00 Modify | 0.66495 | 0.66495 | 0.66495 | 0.0 | 1.01 Other | | 0.1014 | | | 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: 717006.0 ave 717006 max 717006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717006 Ave neighs/atom = 179.25150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.616781910819, Press = 2.33713174512823 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17460.91 -17460.91 -17634.307 -17634.307 335.44798 335.44798 44145.889 44145.889 284.10501 284.10501 45000 -17461.09 -17461.09 -17636.454 -17636.454 339.25283 339.25283 44209.056 44209.056 -3228.486 -3228.486 Loop time of 65.9627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.323 hours/ns, 15.160 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.002 | 65.002 | 65.002 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18955 | 0.18955 | 0.18955 | 0.0 | 0.29 Output | 0.00017838 | 0.00017838 | 0.00017838 | 0.0 | 0.00 Modify | 0.66941 | 0.66941 | 0.66941 | 0.0 | 1.01 Other | | 0.1011 | | | 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: 716346.0 ave 716346 max 716346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716346 Ave neighs/atom = 179.08650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.644860014989, Press = -0.617900415244484 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17461.09 -17461.09 -17636.454 -17636.454 339.25283 339.25283 44209.056 44209.056 -3228.486 -3228.486 46000 -17465.471 -17465.471 -17638.421 -17638.421 334.58343 334.58343 44123.029 44123.029 821.10968 821.10968 Loop time of 65.7095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.253 hours/ns, 15.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.754 | 64.754 | 64.754 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18938 | 0.18938 | 0.18938 | 0.0 | 0.29 Output | 0.00017588 | 0.00017588 | 0.00017588 | 0.0 | 0.00 Modify | 0.66453 | 0.66453 | 0.66453 | 0.0 | 1.01 Other | | 0.101 | | | 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: 715414.0 ave 715414 max 715414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715414 Ave neighs/atom = 178.85350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.617026114654, Press = -0.0503599346317835 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17465.471 -17465.471 -17638.421 -17638.421 334.58343 334.58343 44123.029 44123.029 821.10968 821.10968 47000 -17460.043 -17460.043 -17633.847 -17633.847 336.23563 336.23563 44152.184 44152.184 104.93715 104.93715 Loop time of 65.8672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.296 hours/ns, 15.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.908 | 64.908 | 64.908 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18863 | 0.18863 | 0.18863 | 0.0 | 0.29 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.66873 | 0.66873 | 0.66873 | 0.0 | 1.02 Other | | 0.1015 | | | 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: 716386.0 ave 716386 max 716386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716386 Ave neighs/atom = 179.09650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.622885879824, Press = 0.867754338098036 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17460.043 -17460.043 -17633.847 -17633.847 336.23563 336.23563 44152.184 44152.184 104.93715 104.93715 48000 -17465.731 -17465.731 -17635.539 -17635.539 328.50601 328.50601 44149.615 44149.615 -169.12363 -169.12363 Loop time of 65.932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.314 hours/ns, 15.167 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.97 | 64.97 | 64.97 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19225 | 0.19225 | 0.19225 | 0.0 | 0.29 Output | 0.00018062 | 0.00018062 | 0.00018062 | 0.0 | 0.00 Modify | 0.66638 | 0.66638 | 0.66638 | 0.0 | 1.01 Other | | 0.1028 | | | 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: 716158.0 ave 716158 max 716158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716158 Ave neighs/atom = 179.03950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.643545250964, Press = -0.00142701557032707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17465.731 -17465.731 -17635.539 -17635.539 328.50601 328.50601 44149.615 44149.615 -169.12363 -169.12363 49000 -17459.854 -17459.854 -17636.8 -17636.8 342.31467 342.31467 44118.672 44118.672 1377.1489 1377.1489 Loop time of 65.9525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.320 hours/ns, 15.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.992 | 64.992 | 64.992 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19125 | 0.19125 | 0.19125 | 0.0 | 0.29 Output | 0.00023773 | 0.00023773 | 0.00023773 | 0.0 | 0.00 Modify | 0.66717 | 0.66717 | 0.66717 | 0.0 | 1.01 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: 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: 715958.0 ave 715958 max 715958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715958 Ave neighs/atom = 178.98950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712237438751, Press = 0.200358144972855 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17459.854 -17459.854 -17636.8 -17636.8 342.31467 342.31467 44118.672 44118.672 1377.1489 1377.1489 50000 -17460.255 -17460.255 -17637.818 -17637.818 343.50827 343.50827 44176.117 44176.117 -1611.2646 -1611.2646 Loop time of 65.9892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.330 hours/ns, 15.154 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.028 | 65.028 | 65.028 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19099 | 0.19099 | 0.19099 | 0.0 | 0.29 Output | 0.00017792 | 0.00017792 | 0.00017792 | 0.0 | 0.00 Modify | 0.6683 | 0.6683 | 0.6683 | 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: 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: 716548.0 ave 716548 max 716548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716548 Ave neighs/atom = 179.13700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.735236780649, Press = 1.0718697019804 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17460.255 -17460.255 -17637.818 -17637.818 343.50827 343.50827 44176.117 44176.117 -1611.2646 -1611.2646 51000 -17466.029 -17466.029 -17638.54 -17638.54 333.73286 333.73286 44173.039 44173.039 -1543.3028 -1543.3028 Loop time of 65.9115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.309 hours/ns, 15.172 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.951 | 64.951 | 64.951 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18816 | 0.18816 | 0.18816 | 0.0 | 0.29 Output | 0.0001783 | 0.0001783 | 0.0001783 | 0.0 | 0.00 Modify | 0.67044 | 0.67044 | 0.67044 | 0.0 | 1.02 Other | | 0.1013 | | | 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: 715572.0 ave 715572 max 715572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715572 Ave neighs/atom = 178.89300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.753023699489, Press = -0.680715809290427 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17466.029 -17466.029 -17638.54 -17638.54 333.73286 333.73286 44173.039 44173.039 -1543.3028 -1543.3028 52000 -17464.472 -17464.472 -17636.808 -17636.808 333.39556 333.39556 44110.842 44110.842 1773.7106 1773.7106 Loop time of 65.8744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.298 hours/ns, 15.180 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.914 | 64.914 | 64.914 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18854 | 0.18854 | 0.18854 | 0.0 | 0.29 Output | 0.00017654 | 0.00017654 | 0.00017654 | 0.0 | 0.00 Modify | 0.66992 | 0.66992 | 0.66992 | 0.0 | 1.02 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: 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: 715434.0 ave 715434 max 715434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715434 Ave neighs/atom = 178.85850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752241546855, Press = -0.299021601157341 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17464.472 -17464.472 -17636.808 -17636.808 333.39556 333.39556 44110.842 44110.842 1773.7106 1773.7106 53000 -17460.941 -17460.941 -17636.919 -17636.919 340.44087 340.44087 44159.029 44159.029 -641.21398 -641.21398 Loop time of 65.9453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.318 hours/ns, 15.164 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.985 | 64.985 | 64.985 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19059 | 0.19059 | 0.19059 | 0.0 | 0.29 Output | 0.00017615 | 0.00017615 | 0.00017615 | 0.0 | 0.00 Modify | 0.66801 | 0.66801 | 0.66801 | 0.0 | 1.01 Other | | 0.102 | | | 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: 716348.0 ave 716348 max 716348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716348 Ave neighs/atom = 179.08700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773431250207, Press = 1.20698321475704 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17460.941 -17460.941 -17636.919 -17636.919 340.44087 340.44087 44159.029 44159.029 -641.21398 -641.21398 54000 -17462.81 -17462.81 -17635.054 -17635.054 333.21811 333.21811 44219.189 44219.189 -3642.7236 -3642.7236 Loop time of 65.9271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.313 hours/ns, 15.168 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.966 | 64.966 | 64.966 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19056 | 0.19056 | 0.19056 | 0.0 | 0.29 Output | 0.00017909 | 0.00017909 | 0.00017909 | 0.0 | 0.00 Modify | 0.66816 | 0.66816 | 0.66816 | 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: 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: 715790.0 ave 715790 max 715790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715790 Ave neighs/atom = 178.94750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.74196775756, Press = -1.0955834258128 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17462.81 -17462.81 -17635.054 -17635.054 333.21811 333.21811 44219.189 44219.189 -3642.7236 -3642.7236 55000 -17469.604 -17469.604 -17639.829 -17639.829 329.3118 329.3118 44081.874 44081.874 2785.6175 2785.6175 Loop time of 65.8832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.301 hours/ns, 15.178 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.922 | 64.922 | 64.922 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18989 | 0.18989 | 0.18989 | 0.0 | 0.29 Output | 0.00017699 | 0.00017699 | 0.00017699 | 0.0 | 0.00 Modify | 0.66902 | 0.66902 | 0.66902 | 0.0 | 1.02 Other | | 0.1019 | | | 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: 715130.0 ave 715130 max 715130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715130 Ave neighs/atom = 178.78250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734170464995, Press = -0.562328065109518 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17469.604 -17469.604 -17639.829 -17639.829 329.3118 329.3118 44081.874 44081.874 2785.6175 2785.6175 56000 -17460.511 -17460.511 -17634.24 -17634.24 336.08993 336.08993 44149.934 44149.934 50.429495 50.429495 Loop time of 65.9568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.321 hours/ns, 15.161 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 | 64.996 | 64.996 | 64.996 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18863 | 0.18863 | 0.18863 | 0.0 | 0.29 Output | 0.000177 | 0.000177 | 0.000177 | 0.0 | 0.00 Modify | 0.67056 | 0.67056 | 0.67056 | 0.0 | 1.02 Other | | 0.1015 | | | 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: 717000.0 ave 717000 max 717000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 717000 Ave neighs/atom = 179.25000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.706675354817, Press = 0.558112612509492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17460.511 -17460.511 -17634.24 -17634.24 336.08993 336.08993 44149.934 44149.934 50.429495 50.429495 57000 -17461.969 -17461.969 -17633.606 -17633.606 332.04318 332.04318 44156.28 44156.28 -280.89969 -280.89969 Loop time of 65.8992 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.305 hours/ns, 15.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.937 | 64.937 | 64.937 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19031 | 0.19031 | 0.19031 | 0.0 | 0.29 Output | 0.0002459 | 0.0002459 | 0.0002459 | 0.0 | 0.00 Modify | 0.66986 | 0.66986 | 0.66986 | 0.0 | 1.02 Other | | 0.1016 | | | 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: 716242.0 ave 716242 max 716242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716242 Ave neighs/atom = 179.06050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.709541445118, Press = 0.128680736785538 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17461.969 -17461.969 -17633.606 -17633.606 332.04318 332.04318 44156.28 44156.28 -280.89969 -280.89969 58000 -17464.341 -17464.341 -17634.126 -17634.126 328.45974 328.45974 44136.952 44136.952 565.76689 565.76689 Loop time of 66.0178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.338 hours/ns, 15.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.054 | 65.054 | 65.054 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19257 | 0.19257 | 0.19257 | 0.0 | 0.29 Output | 0.00017331 | 0.00017331 | 0.00017331 | 0.0 | 0.00 Modify | 0.66876 | 0.66876 | 0.66876 | 0.0 | 1.01 Other | | 0.1027 | | | 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: 716368.0 ave 716368 max 716368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716368 Ave neighs/atom = 179.09200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.76345269642, Press = -0.10659196774623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17464.341 -17464.341 -17634.126 -17634.126 328.45974 328.45974 44136.952 44136.952 565.76689 565.76689 59000 -17460.109 -17460.109 -17636.289 -17636.289 340.83127 340.83127 44140.348 44140.348 419.5426 419.5426 Loop time of 66.0051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.335 hours/ns, 15.150 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.043 | 65.043 | 65.043 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19081 | 0.19081 | 0.19081 | 0.0 | 0.29 Output | 0.00017999 | 0.00017999 | 0.00017999 | 0.0 | 0.00 Modify | 0.66843 | 0.66843 | 0.66843 | 0.0 | 1.01 Other | | 0.1029 | | | 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: 716604.0 ave 716604 max 716604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716604 Ave neighs/atom = 179.15100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772457519623, Press = 0.779893648857923 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17460.109 -17460.109 -17636.289 -17636.289 340.83127 340.83127 44140.348 44140.348 419.5426 419.5426 60000 -17463.995 -17463.995 -17632.137 -17632.137 325.2833 325.2833 44181.039 44181.039 -1223.5248 -1223.5248 Loop time of 66.0255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.340 hours/ns, 15.146 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.062 | 65.062 | 65.062 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18977 | 0.18977 | 0.18977 | 0.0 | 0.29 Output | 0.00017737 | 0.00017737 | 0.00017737 | 0.0 | 0.00 Modify | 0.67205 | 0.67205 | 0.67205 | 0.0 | 1.02 Other | | 0.1019 | | | 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: 716200.0 ave 716200 max 716200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716200 Ave neighs/atom = 179.05000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824402011267, Press = 0.131813767889491 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17463.995 -17463.995 -17632.137 -17632.137 325.2833 325.2833 44181.039 44181.039 -1223.5248 -1223.5248 61000 -17463.589 -17463.589 -17635.844 -17635.844 333.23842 333.23842 44140.794 44140.794 397.07695 397.07695 Loop time of 65.9265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.313 hours/ns, 15.168 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.963 | 64.963 | 64.963 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19089 | 0.19089 | 0.19089 | 0.0 | 0.29 Output | 0.00017755 | 0.00017755 | 0.00017755 | 0.0 | 0.00 Modify | 0.67054 | 0.67054 | 0.67054 | 0.0 | 1.02 Other | | 0.1019 | | | 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: 715736.0 ave 715736 max 715736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715736 Ave neighs/atom = 178.93400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839057672965, Press = -0.8970769216053 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17463.589 -17463.589 -17635.844 -17635.844 333.23842 333.23842 44140.794 44140.794 397.07695 397.07695 62000 -17466.77 -17466.77 -17638.417 -17638.417 332.06209 332.06209 44097.016 44097.016 2240.2236 2240.2236 Loop time of 65.9786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.327 hours/ns, 15.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.016 | 65.016 | 65.016 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19201 | 0.19201 | 0.19201 | 0.0 | 0.29 Output | 0.00017565 | 0.00017565 | 0.00017565 | 0.0 | 0.00 Modify | 0.66798 | 0.66798 | 0.66798 | 0.0 | 1.01 Other | | 0.102 | | | 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: 715838.0 ave 715838 max 715838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715838 Ave neighs/atom = 178.95950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879420701624, Press = 0.775802098715571 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17466.77 -17466.77 -17638.417 -17638.417 332.06209 332.06209 44097.016 44097.016 2240.2236 2240.2236 63000 -17461.964 -17461.964 -17634.414 -17634.414 333.6171 333.6171 44161.426 44161.426 -535.43979 -535.43979 Loop time of 65.8296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.286 hours/ns, 15.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.874 | 64.874 | 64.874 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18672 | 0.18672 | 0.18672 | 0.0 | 0.28 Output | 0.00017839 | 0.00017839 | 0.00017839 | 0.0 | 0.00 Modify | 0.66769 | 0.66769 | 0.66769 | 0.0 | 1.01 Other | | 0.1013 | | | 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: 716530.0 ave 716530 max 716530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716530 Ave neighs/atom = 179.13250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881319548103, Press = 0.56538943141592 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17461.964 -17461.964 -17634.414 -17634.414 333.6171 333.6171 44161.426 44161.426 -535.43979 -535.43979 64000 -17465.187 -17465.187 -17638.05 -17638.05 334.41599 334.41599 44143.451 44143.451 -101.46461 -101.46461 Loop time of 65.7904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.275 hours/ns, 15.200 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.835 | 64.835 | 64.835 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18733 | 0.18733 | 0.18733 | 0.0 | 0.28 Output | 0.00023076 | 0.00023076 | 0.00023076 | 0.0 | 0.00 Modify | 0.66654 | 0.66654 | 0.66654 | 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: 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: 716176.0 ave 716176 max 716176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716176 Ave neighs/atom = 179.04400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880928610839, Press = 0.13194145924431 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17465.187 -17465.187 -17638.05 -17638.05 334.41599 334.41599 44143.451 44143.451 -101.46461 -101.46461 65000 -17460.681 -17460.681 -17633.442 -17633.442 334.21884 334.21884 44152.284 44152.284 26.288515 26.288515 Loop time of 65.7028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.251 hours/ns, 15.220 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.748 | 64.748 | 64.748 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18649 | 0.18649 | 0.18649 | 0.0 | 0.28 Output | 0.00022356 | 0.00022356 | 0.00022356 | 0.0 | 0.00 Modify | 0.66635 | 0.66635 | 0.66635 | 0.0 | 1.01 Other | | 0.1014 | | | 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: 716098.0 ave 716098 max 716098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716098 Ave neighs/atom = 179.02450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89157545928, Press = 0.260411548140435 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17460.681 -17460.681 -17633.442 -17633.442 334.21884 334.21884 44152.284 44152.284 26.288515 26.288515 66000 -17461.424 -17461.424 -17636.371 -17636.371 338.44644 338.44644 44156.291 44156.291 -379.44638 -379.44638 Loop time of 65.745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.263 hours/ns, 15.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.789 | 64.789 | 64.789 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18825 | 0.18825 | 0.18825 | 0.0 | 0.29 Output | 0.00017961 | 0.00017961 | 0.00017961 | 0.0 | 0.00 Modify | 0.66668 | 0.66668 | 0.66668 | 0.0 | 1.01 Other | | 0.1007 | | | 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: 716176.0 ave 716176 max 716176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716176 Ave neighs/atom = 179.04400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876142276429, Press = -0.296978756764869 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17461.424 -17461.424 -17636.371 -17636.371 338.44644 338.44644 44156.291 44156.291 -379.44638 -379.44638 67000 -17468.484 -17468.484 -17638.446 -17638.446 328.80265 328.80265 44114.232 44114.232 918.51813 918.51813 Loop time of 65.7742 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.271 hours/ns, 15.204 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.819 | 64.819 | 64.819 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18589 | 0.18589 | 0.18589 | 0.0 | 0.28 Output | 0.00017812 | 0.00017812 | 0.00017812 | 0.0 | 0.00 Modify | 0.66744 | 0.66744 | 0.66744 | 0.0 | 1.01 Other | | 0.1017 | | | 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: 716090.0 ave 716090 max 716090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716090 Ave neighs/atom = 179.02250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852868851795, Press = 0.100299673752775 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17468.484 -17468.484 -17638.446 -17638.446 328.80265 328.80265 44114.232 44114.232 918.51813 918.51813 68000 -17460.694 -17460.694 -17638.617 -17638.617 344.20433 344.20433 44157.202 44157.202 -659.82654 -659.82654 Loop time of 65.8289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.286 hours/ns, 15.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.872 | 64.872 | 64.872 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1876 | 0.1876 | 0.1876 | 0.0 | 0.28 Output | 0.00017774 | 0.00017774 | 0.00017774 | 0.0 | 0.00 Modify | 0.66649 | 0.66649 | 0.66649 | 0.0 | 1.01 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: 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: 716760.0 ave 716760 max 716760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716760 Ave neighs/atom = 179.19000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842907781118, Press = 0.719418380958246 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17460.694 -17460.694 -17638.617 -17638.617 344.20433 344.20433 44157.202 44157.202 -659.82654 -659.82654 69000 -17466.494 -17466.494 -17637.734 -17637.734 331.27609 331.27609 44183.527 44183.527 -1923.6676 -1923.6676 Loop time of 65.7836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.273 hours/ns, 15.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.828 | 64.828 | 64.828 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18664 | 0.18664 | 0.18664 | 0.0 | 0.28 Output | 0.00023112 | 0.00023112 | 0.00023112 | 0.0 | 0.00 Modify | 0.66708 | 0.66708 | 0.66708 | 0.0 | 1.01 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: 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: 715568.0 ave 715568 max 715568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715568 Ave neighs/atom = 178.89200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83492271353, Press = -0.474219620366608 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17466.494 -17466.494 -17637.734 -17637.734 331.27609 331.27609 44183.527 44183.527 -1923.6676 -1923.6676 70000 -17458.504 -17458.504 -17634.151 -17634.151 339.8021 339.8021 44103.937 44103.937 2610.2742 2610.2742 Loop time of 65.8103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.281 hours/ns, 15.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.854 | 64.854 | 64.854 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18731 | 0.18731 | 0.18731 | 0.0 | 0.28 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.66638 | 0.66638 | 0.66638 | 0.0 | 1.01 Other | | 0.1022 | | | 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: 715328.0 ave 715328 max 715328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715328 Ave neighs/atom = 178.83200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.845173489011, Press = -0.725091566485618 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17458.504 -17458.504 -17634.151 -17634.151 339.8021 339.8021 44103.937 44103.937 2610.2742 2610.2742 71000 -17466.478 -17466.478 -17636.539 -17636.539 328.99358 328.99358 44124.647 44124.647 1083.3953 1083.3953 Loop time of 65.7842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.273 hours/ns, 15.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.829 | 64.829 | 64.829 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18623 | 0.18623 | 0.18623 | 0.0 | 0.28 Output | 0.0001775 | 0.0001775 | 0.0001775 | 0.0 | 0.00 Modify | 0.66667 | 0.66667 | 0.66667 | 0.0 | 1.01 Other | | 0.1024 | | | 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: 716516.0 ave 716516 max 716516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716516 Ave neighs/atom = 179.12900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859500162379, Press = 1.33460044562482 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17466.478 -17466.478 -17636.539 -17636.539 328.99358 328.99358 44124.647 44124.647 1083.3953 1083.3953 72000 -17461.798 -17461.798 -17636.77 -17636.77 338.49564 338.49564 44165.731 44165.731 -1053.6375 -1053.6375 Loop time of 65.7889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.275 hours/ns, 15.200 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.833 | 64.833 | 64.833 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18578 | 0.18578 | 0.18578 | 0.0 | 0.28 Output | 0.00023303 | 0.00023303 | 0.00023303 | 0.0 | 0.00 Modify | 0.6678 | 0.6678 | 0.6678 | 0.0 | 1.02 Other | | 0.1016 | | | 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: 716108.0 ave 716108 max 716108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716108 Ave neighs/atom = 179.02700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849186562904, Press = -0.0146632443855492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17461.798 -17461.798 -17636.77 -17636.77 338.49564 338.49564 44165.731 44165.731 -1053.6375 -1053.6375 73000 -17464.008 -17464.008 -17636.077 -17636.077 332.879 332.879 44149.248 44149.248 12.262035 12.262035 Loop time of 65.7521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.264 hours/ns, 15.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.796 | 64.796 | 64.796 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18769 | 0.18769 | 0.18769 | 0.0 | 0.29 Output | 0.00017584 | 0.00017584 | 0.00017584 | 0.0 | 0.00 Modify | 0.66639 | 0.66639 | 0.66639 | 0.0 | 1.01 Other | | 0.1021 | | | 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: 715886.0 ave 715886 max 715886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715886 Ave neighs/atom = 178.97150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856006680878, Press = -0.0901656107240522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17464.008 -17464.008 -17636.077 -17636.077 332.879 332.879 44149.248 44149.248 12.262035 12.262035 74000 -17457.829 -17457.829 -17630.358 -17630.358 333.76921 333.76921 44137.118 44137.118 980.41472 980.41472 Loop time of 65.8314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.287 hours/ns, 15.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.875 | 64.875 | 64.875 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18728 | 0.18728 | 0.18728 | 0.0 | 0.28 Output | 0.00023922 | 0.00023922 | 0.00023922 | 0.0 | 0.00 Modify | 0.66735 | 0.66735 | 0.66735 | 0.0 | 1.01 Other | | 0.1019 | | | 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: 715906.0 ave 715906 max 715906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715906 Ave neighs/atom = 178.97650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883932337999, Press = 0.0697950778422467 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17457.829 -17457.829 -17630.358 -17630.358 333.76921 333.76921 44137.118 44137.118 980.41472 980.41472 75000 -17467.997 -17467.997 -17638.749 -17638.749 330.33115 330.33115 44146.219 44146.219 -425.65488 -425.65488 Loop time of 65.7547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.265 hours/ns, 15.208 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.798 | 64.798 | 64.798 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18767 | 0.18767 | 0.18767 | 0.0 | 0.29 Output | 0.00017349 | 0.00017349 | 0.00017349 | 0.0 | 0.00 Modify | 0.66654 | 0.66654 | 0.66654 | 0.0 | 1.01 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: 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: 716766.0 ave 716766 max 716766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716766 Ave neighs/atom = 179.19150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896680725936, Press = 0.71286220322382 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17467.997 -17467.997 -17638.749 -17638.749 330.33115 330.33115 44146.219 44146.219 -425.65488 -425.65488 76000 -17464.677 -17464.677 -17637.37 -17637.37 334.08624 334.08624 44187.81 44187.81 -2249.7363 -2249.7363 Loop time of 65.7938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.276 hours/ns, 15.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.839 | 64.839 | 64.839 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18636 | 0.18636 | 0.18636 | 0.0 | 0.28 Output | 0.00017699 | 0.00017699 | 0.00017699 | 0.0 | 0.00 Modify | 0.66744 | 0.66744 | 0.66744 | 0.0 | 1.01 Other | | 0.1013 | | | 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: 715734.0 ave 715734 max 715734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715734 Ave neighs/atom = 178.93350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907603884166, Press = -0.458291025303031 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17464.677 -17464.677 -17637.37 -17637.37 334.08624 334.08624 44187.81 44187.81 -2249.7363 -2249.7363 77000 -17465.068 -17465.068 -17638.43 -17638.43 335.3807 335.3807 44114.066 44114.066 1454.7496 1454.7496 Loop time of 65.7701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.269 hours/ns, 15.204 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.815 | 64.815 | 64.815 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18548 | 0.18548 | 0.18548 | 0.0 | 0.28 Output | 0.00017678 | 0.00017678 | 0.00017678 | 0.0 | 0.00 Modify | 0.66727 | 0.66727 | 0.66727 | 0.0 | 1.01 Other | | 0.1022 | | | 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: 715684.0 ave 715684 max 715684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715684 Ave neighs/atom = 178.92100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928103443354, Press = -0.448255930882803 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17465.068 -17465.068 -17638.43 -17638.43 335.3807 335.3807 44114.066 44114.066 1454.7496 1454.7496 78000 -17462.316 -17462.316 -17636.602 -17636.602 337.1679 337.1679 44126.222 44126.222 932.97354 932.97354 Loop time of 65.7787 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.272 hours/ns, 15.202 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.822 | 64.822 | 64.822 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18655 | 0.18655 | 0.18655 | 0.0 | 0.28 Output | 0.00017668 | 0.00017668 | 0.00017668 | 0.0 | 0.00 Modify | 0.6676 | 0.6676 | 0.6676 | 0.0 | 1.01 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: 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: 716096.0 ave 716096 max 716096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716096 Ave neighs/atom = 179.02400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.96184346996, Press = 0.387788776894448 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17462.316 -17462.316 -17636.602 -17636.602 337.1679 337.1679 44126.222 44126.222 932.97354 932.97354 79000 -17460.038 -17460.038 -17632.875 -17632.875 334.36644 334.36644 44218.12 44218.12 -3102.7718 -3102.7718 Loop time of 65.7627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.267 hours/ns, 15.206 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.807 | 64.807 | 64.807 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18546 | 0.18546 | 0.18546 | 0.0 | 0.28 Output | 0.00017895 | 0.00017895 | 0.00017895 | 0.0 | 0.00 Modify | 0.66652 | 0.66652 | 0.66652 | 0.0 | 1.01 Other | | 0.1031 | | | 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: 716274.0 ave 716274 max 716274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716274 Ave neighs/atom = 179.06850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.976037297135, Press = 0.212951562666953 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17460.038 -17460.038 -17632.875 -17632.875 334.36644 334.36644 44218.12 44218.12 -3102.7718 -3102.7718 80000 -17463.723 -17463.723 -17634.741 -17634.741 330.84671 330.84671 44146.111 44146.111 175.98011 175.98011 Loop time of 65.7185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.255 hours/ns, 15.216 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.763 | 64.763 | 64.763 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18602 | 0.18602 | 0.18602 | 0.0 | 0.28 Output | 0.00017606 | 0.00017606 | 0.00017606 | 0.0 | 0.00 Modify | 0.66652 | 0.66652 | 0.66652 | 0.0 | 1.01 Other | | 0.1025 | | | 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: 715192.0 ave 715192 max 715192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715192 Ave neighs/atom = 178.79800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971691966352, Press = -1.1192188488393 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17463.723 -17463.723 -17634.741 -17634.741 330.84671 330.84671 44146.111 44146.111 175.98011 175.98011 81000 -17462.366 -17462.366 -17636.654 -17636.654 337.17215 337.17215 44114.318 44114.318 1722.5865 1722.5865 Loop time of 65.7844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.273 hours/ns, 15.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.829 | 64.829 | 64.829 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18671 | 0.18671 | 0.18671 | 0.0 | 0.28 Output | 0.00023459 | 0.00023459 | 0.00023459 | 0.0 | 0.00 Modify | 0.66622 | 0.66622 | 0.66622 | 0.0 | 1.01 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: 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: 715934.0 ave 715934 max 715934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715934 Ave neighs/atom = 178.98350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.981265836112, Press = 0.314101881943364 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17462.366 -17462.366 -17636.654 -17636.654 337.17215 337.17215 44114.318 44114.318 1722.5865 1722.5865 82000 -17467.052 -17467.052 -17637.646 -17637.646 330.02469 330.02469 44160.22 44160.22 -846.55798 -846.55798 Loop time of 65.8029 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.279 hours/ns, 15.197 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 | 64.848 | 64.848 | 64.848 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18786 | 0.18786 | 0.18786 | 0.0 | 0.29 Output | 0.00017709 | 0.00017709 | 0.00017709 | 0.0 | 0.00 Modify | 0.66636 | 0.66636 | 0.66636 | 0.0 | 1.01 Other | | 0.1008 | | | 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: 716234.0 ave 716234 max 716234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716234 Ave neighs/atom = 179.05850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.965030699418, Press = 0.499713767976128 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17467.052 -17467.052 -17637.646 -17637.646 330.02469 330.02469 44160.22 44160.22 -846.55798 -846.55798 83000 -17461.053 -17461.053 -17632.02 -17632.02 330.74696 330.74696 44160.097 44160.097 -155.36918 -155.36918 Loop time of 65.7706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.270 hours/ns, 15.204 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.815 | 64.815 | 64.815 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18713 | 0.18713 | 0.18713 | 0.0 | 0.28 Output | 0.00017403 | 0.00017403 | 0.00017403 | 0.0 | 0.00 Modify | 0.66595 | 0.66595 | 0.66595 | 0.0 | 1.01 Other | | 0.1021 | | | 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: 715738.0 ave 715738 max 715738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715738 Ave neighs/atom = 178.93450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.965699960783, Press = -0.335370560982731 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17461.053 -17461.053 -17632.02 -17632.02 330.74696 330.74696 44160.097 44160.097 -155.36918 -155.36918 84000 -17468.586 -17468.586 -17639.215 -17639.215 330.09329 330.09329 44092.277 44092.277 2245.5285 2245.5285 Loop time of 65.8279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.286 hours/ns, 15.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.872 | 64.872 | 64.872 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18688 | 0.18688 | 0.18688 | 0.0 | 0.28 Output | 0.00017646 | 0.00017646 | 0.00017646 | 0.0 | 0.00 Modify | 0.66702 | 0.66702 | 0.66702 | 0.0 | 1.01 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: 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: 716108.0 ave 716108 max 716108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716108 Ave neighs/atom = 179.02700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946762407421, Press = -0.0822642247188476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17468.586 -17468.586 -17639.215 -17639.215 330.09329 330.09329 44092.277 44092.277 2245.5285 2245.5285 85000 -17461.563 -17461.563 -17630.989 -17630.989 327.76769 327.76769 44162.872 44162.872 -17.440477 -17.440477 Loop time of 65.8428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.290 hours/ns, 15.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.887 | 64.887 | 64.887 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18735 | 0.18735 | 0.18735 | 0.0 | 0.28 Output | 0.00017561 | 0.00017561 | 0.00017561 | 0.0 | 0.00 Modify | 0.66732 | 0.66732 | 0.66732 | 0.0 | 1.01 Other | | 0.101 | | | 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: 716734.0 ave 716734 max 716734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716734 Ave neighs/atom = 179.18350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938406779832, Press = 1.40609904799084 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17461.563 -17461.563 -17630.989 -17630.989 327.76769 327.76769 44162.872 44162.872 -17.440477 -17.440477 86000 -17466.754 -17466.754 -17638.592 -17638.592 332.43234 332.43234 44213.255 44213.255 -3579.2633 -3579.2633 Loop time of 65.7792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.272 hours/ns, 15.202 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.823 | 64.823 | 64.823 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18731 | 0.18731 | 0.18731 | 0.0 | 0.28 Output | 0.00017617 | 0.00017617 | 0.00017617 | 0.0 | 0.00 Modify | 0.66672 | 0.66672 | 0.66672 | 0.0 | 1.01 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: 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: 716052.0 ave 716052 max 716052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716052 Ave neighs/atom = 179.01300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937433927708, Press = -0.523013557697087 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17466.754 -17466.754 -17638.592 -17638.592 332.43234 332.43234 44213.255 44213.255 -3579.2633 -3579.2633 87000 -17459.743 -17459.743 -17633.96 -17633.96 337.03353 337.03353 44131.256 44131.256 953.48437 953.48437 Loop time of 65.7132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.254 hours/ns, 15.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.757 | 64.757 | 64.757 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1861 | 0.1861 | 0.1861 | 0.0 | 0.28 Output | 0.0001772 | 0.0001772 | 0.0001772 | 0.0 | 0.00 Modify | 0.6678 | 0.6678 | 0.6678 | 0.0 | 1.02 Other | | 0.1017 | | | 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: 714926.0 ave 714926 max 714926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714926 Ave neighs/atom = 178.73150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938331328592, Press = -0.19138538856818 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17459.743 -17459.743 -17633.96 -17633.96 337.03353 337.03353 44131.256 44131.256 953.48437 953.48437 88000 -17468.64 -17468.64 -17638.903 -17638.903 329.38402 329.38402 44136.881 44136.881 160.67451 160.67451 Loop time of 65.7859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.274 hours/ns, 15.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.831 | 64.831 | 64.831 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18547 | 0.18547 | 0.18547 | 0.0 | 0.28 Output | 0.00017676 | 0.00017676 | 0.00017676 | 0.0 | 0.00 Modify | 0.66775 | 0.66775 | 0.66775 | 0.0 | 1.02 Other | | 0.1016 | | | 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: 716534.0 ave 716534 max 716534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716534 Ave neighs/atom = 179.13350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923582139882, Press = 0.528132261107364 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17468.64 -17468.64 -17638.903 -17638.903 329.38402 329.38402 44136.881 44136.881 160.67451 160.67451 89000 -17463.682 -17463.682 -17634.395 -17634.395 330.25431 330.25431 44183.115 44183.115 -1467.5802 -1467.5802 Loop time of 65.7912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.275 hours/ns, 15.200 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.835 | 64.835 | 64.835 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18638 | 0.18638 | 0.18638 | 0.0 | 0.28 Output | 0.00023735 | 0.00023735 | 0.00023735 | 0.0 | 0.00 Modify | 0.66693 | 0.66693 | 0.66693 | 0.0 | 1.01 Other | | 0.1025 | | | 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: 716040.0 ave 716040 max 716040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716040 Ave neighs/atom = 179.01000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918453862412, Press = -0.0147715862497689 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17463.682 -17463.682 -17634.395 -17634.395 330.25431 330.25431 44183.115 44183.115 -1467.5802 -1467.5802 90000 -17461.713 -17461.713 -17634.988 -17634.988 335.21144 335.21144 44115.279 44115.279 1782.3968 1782.3968 Loop time of 65.7491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.264 hours/ns, 15.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.792 | 64.792 | 64.792 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18689 | 0.18689 | 0.18689 | 0.0 | 0.28 Output | 0.00017767 | 0.00017767 | 0.00017767 | 0.0 | 0.00 Modify | 0.66723 | 0.66723 | 0.66723 | 0.0 | 1.01 Other | | 0.1029 | | | 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: 715536.0 ave 715536 max 715536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715536 Ave neighs/atom = 178.88400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895630785189, Press = -0.568429333326341 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17461.713 -17461.713 -17634.988 -17634.988 335.21144 335.21144 44115.279 44115.279 1782.3968 1782.3968 91000 -17465.569 -17465.569 -17638.418 -17638.418 334.38902 334.38902 44104.916 44104.916 1895.1231 1895.1231 Loop time of 65.7761 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.271 hours/ns, 15.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.82 | 64.82 | 64.82 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18694 | 0.18694 | 0.18694 | 0.0 | 0.28 Output | 0.00017652 | 0.00017652 | 0.00017652 | 0.0 | 0.00 Modify | 0.6668 | 0.6668 | 0.6668 | 0.0 | 1.01 Other | | 0.1022 | | | 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: 716338.0 ave 716338 max 716338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716338 Ave neighs/atom = 179.08450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896834039413, Press = 1.09093219626268 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17465.569 -17465.569 -17638.418 -17638.418 334.38902 334.38902 44104.916 44104.916 1895.1231 1895.1231 92000 -17462.889 -17462.889 -17637.231 -17637.231 337.27599 337.27599 44184.326 44184.326 -1766.5865 -1766.5865 Loop time of 65.7493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.264 hours/ns, 15.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.794 | 64.794 | 64.794 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18566 | 0.18566 | 0.18566 | 0.0 | 0.28 Output | 0.00017733 | 0.00017733 | 0.00017733 | 0.0 | 0.00 Modify | 0.66783 | 0.66783 | 0.66783 | 0.0 | 1.02 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: 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: 716340.0 ave 716340 max 716340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716340 Ave neighs/atom = 179.08500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925417522299, Press = 0.132827592700577 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17462.889 -17462.889 -17637.231 -17637.231 337.27599 337.27599 44184.326 44184.326 -1766.5865 -1766.5865 93000 -17459.498 -17459.498 -17634.405 -17634.405 338.37101 338.37101 44147.358 44147.358 19.59803 19.59803 Loop time of 65.7885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.275 hours/ns, 15.200 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.832 | 64.832 | 64.832 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18779 | 0.18779 | 0.18779 | 0.0 | 0.29 Output | 0.00017727 | 0.00017727 | 0.00017727 | 0.0 | 0.00 Modify | 0.66677 | 0.66677 | 0.66677 | 0.0 | 1.01 Other | | 0.1021 | | | 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: 715242.0 ave 715242 max 715242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715242 Ave neighs/atom = 178.81050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93853790347, Press = -0.0745937830148608 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17459.498 -17459.498 -17634.405 -17634.405 338.37101 338.37101 44147.358 44147.358 19.59803 19.59803 94000 -17465.993 -17465.993 -17636.006 -17636.006 328.90143 328.90143 44130.785 44130.785 647.7853 647.7853 Loop time of 67.6599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.277 ns/day, 18.794 hours/ns, 14.780 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.669 | 66.669 | 66.669 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19213 | 0.19213 | 0.19213 | 0.0 | 0.28 Output | 0.00017693 | 0.00017693 | 0.00017693 | 0.0 | 0.00 Modify | 0.69531 | 0.69531 | 0.69531 | 0.0 | 1.03 Other | | 0.103 | | | 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: 716604.0 ave 716604 max 716604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716604 Ave neighs/atom = 179.15100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95368261528, Press = 0.410346435971984 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17465.993 -17465.993 -17636.006 -17636.006 328.90143 328.90143 44130.785 44130.785 647.7853 647.7853 95000 -17469.977 -17469.977 -17636.041 -17636.041 321.26323 321.26323 44162.57 44162.57 -896.41807 -896.41807 Loop time of 67.4634 on 1 procs for 1000 steps with 4000 atoms Performance: 1.281 ns/day, 18.740 hours/ns, 14.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.478 | 66.478 | 66.478 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19184 | 0.19184 | 0.19184 | 0.0 | 0.28 Output | 0.00017861 | 0.00017861 | 0.00017861 | 0.0 | 0.00 Modify | 0.69248 | 0.69248 | 0.69248 | 0.0 | 1.03 Other | | 0.1005 | | | 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: 716434.0 ave 716434 max 716434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716434 Ave neighs/atom = 179.10850 Neighbor list builds = 0 Dangerous builds = 0 44148.0682164755 LAMMPS calculation completed