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 = 3.5192945 3.5192945 3.5192945 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.192945 35.192945 35.192945) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.192945 35.192945 35.192945) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43587.9874368387 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_677715648236_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17668.113 -17668.113 -17798.969 -17798.969 253.15 253.15 43587.987 43587.987 3206.6332 3206.6332 1000 -17525.227 -17525.227 -17658.528 -17658.528 257.87945 257.87945 43593.042 43593.042 -56.113094 -56.113094 Loop time of 65.0427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.067 hours/ns, 15.375 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 | 64.042 | 64.042 | 64.042 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20238 | 0.20238 | 0.20238 | 0.0 | 0.31 Output | 0.000233 | 0.000233 | 0.000233 | 0.0 | 0.00 Modify | 0.6953 | 0.6953 | 0.6953 | 0.0 | 1.07 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: 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17525.227 -17525.227 -17658.528 -17658.528 257.87945 257.87945 43593.042 43593.042 -56.113094 -56.113094 2000 -17535.096 -17535.096 -17668.519 -17668.519 258.11667 258.11667 43553.512 43553.512 1445.3867 1445.3867 Loop time of 63.938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.761 hours/ns, 15.640 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 | 62.966 | 62.966 | 62.966 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19762 | 0.19762 | 0.19762 | 0.0 | 0.31 Output | 0.00021263 | 0.00021263 | 0.00021263 | 0.0 | 0.00 Modify | 0.67182 | 0.67182 | 0.67182 | 0.0 | 1.05 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: 697882.0 ave 697882 max 697882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697882 Ave neighs/atom = 174.47050 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17535.096 -17535.096 -17668.519 -17668.519 258.11667 258.11667 43553.512 43553.512 1445.3867 1445.3867 3000 -17533.599 -17533.599 -17661.597 -17661.597 247.62104 247.62104 43606.917 43606.917 -649.61285 -649.61285 Loop time of 64.8947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.331 ns/day, 18.026 hours/ns, 15.410 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.914 | 63.914 | 63.914 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19959 | 0.19959 | 0.19959 | 0.0 | 0.31 Output | 0.00021373 | 0.00021373 | 0.00021373 | 0.0 | 0.00 Modify | 0.67783 | 0.67783 | 0.67783 | 0.0 | 1.04 Other | | 0.103 | | | 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: 698812.0 ave 698812 max 698812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698812 Ave neighs/atom = 174.70300 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 -17533.599 -17533.599 -17661.597 -17661.597 247.62104 247.62104 43606.917 43606.917 -649.61285 -649.61285 4000 -17532.409 -17532.409 -17659.145 -17659.145 245.17935 245.17935 43603.01 43603.01 -764.58655 -764.58655 Loop time of 65.1905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.108 hours/ns, 15.340 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 | 64.197 | 64.197 | 64.197 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20057 | 0.20057 | 0.20057 | 0.0 | 0.31 Output | 0.00021497 | 0.00021497 | 0.00021497 | 0.0 | 0.00 Modify | 0.68936 | 0.68936 | 0.68936 | 0.0 | 1.06 Other | | 0.103 | | | 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: 697526.0 ave 697526 max 697526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697526 Ave neighs/atom = 174.38150 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17532.409 -17532.409 -17659.145 -17659.145 245.17935 245.17935 43603.01 43603.01 -764.58655 -764.58655 5000 -17534.736 -17534.736 -17660.49 -17660.49 243.27907 243.27907 43540.914 43540.914 1542.5517 1542.5517 Loop time of 65.9573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.321 hours/ns, 15.161 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 | 64.952 | 64.952 | 64.952 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20165 | 0.20165 | 0.20165 | 0.0 | 0.31 Output | 0.00017777 | 0.00017777 | 0.00017777 | 0.0 | 0.00 Modify | 0.70111 | 0.70111 | 0.70111 | 0.0 | 1.06 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: 697154.0 ave 697154 max 697154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697154 Ave neighs/atom = 174.28850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.307519951771, Press = -449.84749440226 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17534.736 -17534.736 -17660.49 -17660.49 243.27907 243.27907 43540.914 43540.914 1542.5517 1542.5517 6000 -17531.12 -17531.12 -17656.379 -17656.379 242.32197 242.32197 43609.739 43609.739 -966.65698 -966.65698 Loop time of 65.362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.156 hours/ns, 15.299 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 | 64.351 | 64.351 | 64.351 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20024 | 0.20024 | 0.20024 | 0.0 | 0.31 Output | 0.00023056 | 0.00023056 | 0.00023056 | 0.0 | 0.00 Modify | 0.70913 | 0.70913 | 0.70913 | 0.0 | 1.08 Other | | 0.1017 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698494.0 ave 698494 max 698494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698494 Ave neighs/atom = 174.62350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.800245053196, Press = -17.72664936373 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17531.12 -17531.12 -17656.379 -17656.379 242.32197 242.32197 43609.739 43609.739 -966.65698 -966.65698 7000 -17535.012 -17535.012 -17666.277 -17666.277 253.94089 253.94089 43608.801 43608.801 -713.51458 -713.51458 Loop time of 65.4659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.185 hours/ns, 15.275 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 | 64.455 | 64.455 | 64.455 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1991 | 0.1991 | 0.1991 | 0.0 | 0.30 Output | 0.00021684 | 0.00021684 | 0.00021684 | 0.0 | 0.00 Modify | 0.71015 | 0.71015 | 0.71015 | 0.0 | 1.08 Other | | 0.1016 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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: 697124.0 ave 697124 max 697124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697124 Ave neighs/atom = 174.28100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.083234627843, Presress = 15.2157354392364 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17492.824 -17492.824 -17651.427 -17651.427 306.82891 306.82891 43594.015 43594.015 576.47463 576.47463 8000 -17491.087 -17491.087 -17644.475 -17644.475 296.73914 296.73914 43584.466 43584.466 741.31364 741.31364 Loop time of 65.0243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.062 hours/ns, 15.379 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 | 64.015 | 64.015 | 64.015 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19963 | 0.19963 | 0.19963 | 0.0 | 0.31 Output | 0.00017078 | 0.00017078 | 0.00017078 | 0.0 | 0.00 Modify | 0.70661 | 0.70661 | 0.70661 | 0.0 | 1.09 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: 697654.0 ave 697654 max 697654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697654 Ave neighs/atom = 174.41350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824627771958, Press = -1.93397326355932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17491.087 -17491.087 -17644.475 -17644.475 296.73914 296.73914 43584.466 43584.466 741.31364 741.31364 9000 -17489.275 -17489.275 -17641.515 -17641.515 294.51804 294.51804 43583.37 43583.37 657.50719 657.50719 Loop time of 65.9728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.326 hours/ns, 15.158 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 | 64.947 | 64.947 | 64.947 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20289 | 0.20289 | 0.20289 | 0.0 | 0.31 Output | 0.00023374 | 0.00023374 | 0.00023374 | 0.0 | 0.00 Modify | 0.71939 | 0.71939 | 0.71939 | 0.0 | 1.09 Other | | 0.1033 | | | 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: 696388.0 ave 696388 max 696388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696388 Ave neighs/atom = 174.09700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82558146188, Press = -2.912813924317 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17489.275 -17489.275 -17641.515 -17641.515 294.51804 294.51804 43583.37 43583.37 657.50719 657.50719 10000 -17489.435 -17489.435 -17644.436 -17644.436 299.86088 299.86088 43585.106 43585.106 739.55593 739.55593 Loop time of 66.1007 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.361 hours/ns, 15.128 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 | 65.078 | 65.078 | 65.078 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20257 | 0.20257 | 0.20257 | 0.0 | 0.31 Output | 0.0001718 | 0.0001718 | 0.0001718 | 0.0 | 0.00 Modify | 0.71807 | 0.71807 | 0.71807 | 0.0 | 1.09 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: 696728.0 ave 696728 max 696728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696728 Ave neighs/atom = 174.18200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.70302751968, Press = -5.75647343761548 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17489.435 -17489.435 -17644.436 -17644.436 299.86088 299.86088 43585.106 43585.106 739.55593 739.55593 11000 -17499.702 -17499.702 -17645.403 -17645.403 281.86826 281.86826 43613.317 43613.317 -447.78866 -447.78866 Loop time of 64.4451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.901 hours/ns, 15.517 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 | 63.449 | 63.449 | 63.449 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19858 | 0.19858 | 0.19858 | 0.0 | 0.31 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.69467 | 0.69467 | 0.69467 | 0.0 | 1.08 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: 696594.0 ave 696594 max 696594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696594 Ave neighs/atom = 174.14850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.639913715853, Press = -9.56287100491423 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17499.702 -17499.702 -17645.403 -17645.403 281.86826 281.86826 43613.317 43613.317 -447.78866 -447.78866 12000 -17489.37 -17489.37 -17644.273 -17644.273 299.66953 299.66953 43658.009 43658.009 -2097.8611 -2097.8611 Loop time of 65.6457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.235 hours/ns, 15.233 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 | 64.615 | 64.615 | 64.615 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20351 | 0.20351 | 0.20351 | 0.0 | 0.31 Output | 0.00022352 | 0.00022352 | 0.00022352 | 0.0 | 0.00 Modify | 0.72344 | 0.72344 | 0.72344 | 0.0 | 1.10 Other | | 0.1033 | | | 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: 696160.0 ave 696160 max 696160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696160 Ave neighs/atom = 174.04000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.474331689846, Press = -3.30332058050557 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17489.37 -17489.37 -17644.273 -17644.273 299.66953 299.66953 43658.009 43658.009 -2097.8611 -2097.8611 13000 -17495.243 -17495.243 -17645.349 -17645.349 290.39094 290.39094 43636.307 43636.307 -1304.0685 -1304.0685 Loop time of 66.7516 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.542 hours/ns, 14.981 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 | 65.712 | 65.712 | 65.712 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20524 | 0.20524 | 0.20524 | 0.0 | 0.31 Output | 0.00017426 | 0.00017426 | 0.00017426 | 0.0 | 0.00 Modify | 0.72972 | 0.72972 | 0.72972 | 0.0 | 1.09 Other | | 0.104 | | | 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: 695618.0 ave 695618 max 695618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695618 Ave neighs/atom = 173.90450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.425216021678, Press = 2.12443379820983 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17495.243 -17495.243 -17645.349 -17645.349 290.39094 290.39094 43636.307 43636.307 -1304.0685 -1304.0685 14000 -17491.216 -17491.216 -17643.329 -17643.329 294.27205 294.27205 43592.197 43592.197 404.76958 404.76958 Loop time of 65.0179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.061 hours/ns, 15.380 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 | 64.006 | 64.006 | 64.006 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20093 | 0.20093 | 0.20093 | 0.0 | 0.31 Output | 0.0002278 | 0.0002278 | 0.0002278 | 0.0 | 0.00 Modify | 0.70839 | 0.70839 | 0.70839 | 0.0 | 1.09 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: 695860.0 ave 695860 max 695860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695860 Ave neighs/atom = 173.96500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.440613363677, Press = 2.94347018970467 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17491.216 -17491.216 -17643.329 -17643.329 294.27205 294.27205 43592.197 43592.197 404.76958 404.76958 15000 -17487.444 -17487.444 -17637.289 -17637.289 289.88467 289.88467 43597. 43610.71 43610.71 -628.5436 -628.5436 Loop time of 65.7053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.251 hours/ns, 15.219 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 | 64.683 | 64.683 | 64.683 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20232 | 0.20232 | 0.20232 | 0.0 | 0.31 Output | 0.00041365 | 0.00041365 | 0.00041365 | 0.0 | 0.00 Modify | 0.71718 | 0.71718 | 0.71718 | 0.0 | 1.09 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: 697324.0 ave 697324 max 697324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697324 Ave neighs/atom = 174.33100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.333878524085, Press = -7.56061132276073 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17512.417 -17512.417 -17652.379 -17652.379 270.76588 270.76588 43610.71 43610.71 -628.5436 -628.5436 16000 -17519.864 -17519.864 -17660.508 -17660.508 272.08505 272.08505 43591.424 43591.424 147.50628 147.50628 Loop time of 66.1314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.370 hours/ns, 15.121 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 | 65.114 | 65.114 | 65.114 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20242 | 0.20242 | 0.20242 | 0.0 | 0.31 Output | 0.00017287 | 0.00017287 | 0.00017287 | 0.0 | 0.00 Modify | 0.71349 | 0.71349 | 0.71349 | 0.0 | 1.08 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: 696618.0 ave 696618 max 696618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696618 Ave neighs/atom = 174.15450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.316386009622, Press = -4.29346241476337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17519.864 -17519.864 -17660.508 -17660.508 272.08505 272.08505 43591.424 43591.424 147.50628 147.50628 17000 -17509.727 -17509.727 -17653.239 -17653.239 277.63346 277.63346 43593.753 43593.753 147.22908 147.22908 Loop time of 66.2375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.304 ns/day, 18.399 hours/ns, 15.097 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 | 65.199 | 65.199 | 65.199 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2048 | 0.2048 | 0.2048 | 0.0 | 0.31 Output | 0.00017424 | 0.00017424 | 0.00017424 | 0.0 | 0.00 Modify | 0.732 | 0.732 | 0.732 | 0.0 | 1.11 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: 698278.0 ave 698278 max 698278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698278 Ave neighs/atom = 174.56950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.288390996655, Press = -2.90672523876769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17509.727 -17509.727 -17653.239 -17653.239 277.63346 277.63346 43593.753 43593.753 147.22908 147.22908 18000 -17513.438 -17513.438 -17658.907 -17658.907 281.42057 281.42057 43580.337 43580.337 818.02333 818.02333 Loop time of 66.5457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.485 hours/ns, 15.027 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 | 65.514 | 65.514 | 65.514 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2037 | 0.2037 | 0.2037 | 0.0 | 0.31 Output | 0.00017296 | 0.00017296 | 0.00017296 | 0.0 | 0.00 Modify | 0.72634 | 0.72634 | 0.72634 | 0.0 | 1.09 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: 697358.0 ave 697358 max 697358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697358 Ave neighs/atom = 174.33950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.311257841005, Press = -3.22458417831549 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, pe attributes: full, newton off, cut 7.6 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 -17488.851 -17488.851 -17640.073 -17640.073 292.54925 292.54925 43636.879 43636.879 -1414.7481 -1414.7481 19000 -17490.69 -17490.69 -17642.107 -17642.107 292.92625 292.92625 43600.074 43600.074 -2.6380581 -2.6380581 Loop time of 66.2454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.304 ns/day, 18.402 hours/ns, 15.095 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.209 | 65.209 | 65.209 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2041 | 0.2041 | 0.2041 | 0.0 | 0.31 Output | 0.00017108 | 0.00017108 | 0.00017108 | 0.0 | 0.00 Modify | 0.72939 | 0.72939 | 0.72939 | 0.0 | 1.10 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: 695968.0 ave 695968 max 695968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695968 Ave neighs/atom = 173.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.70038904605, Press = 2.74710357682291 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17490.69 -17490.69 -17642.107 -17642.107 292.92625 292.92625 43600.074 43600.074 -2.6380581 -2.6380581 20000 -17491.988 -17491.988 -17643.646 -17643.646 293.3924 293.3924 43559.101 43559.101 1683.9681 1683.9681 Loop time of 64.6833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.968 hours/ns, 15.460 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.678 | 63.678 | 63.678 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19925 | 0.19925 | 0.19925 | 0.0 | 0.31 Output | 0.00017674 | 0.00017674 | 0.00017674 | 0.0 | 0.00 Modify | 0.70257 | 0.70257 | 0.70257 | 0.0 | 1.09 Other | | 0.1032 | | | 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: 696316.0 ave 696316 max 696316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696316 Ave neighs/atom = 174.07900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.61211715613, Press = 0.773028164061696 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17491.988 -17491.988 -17643.646 -17643.646 293.3924 293.3924 43559.101 43559.101 1683.9681 1683.9681 21000 -17488.575 -17488.575 -17641.039 -17641.039 294.95108 294.95108 43555.987 43555.987 1702.3764 1702.3764 Loop time of 66.1321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.370 hours/ns, 15.121 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 | 65.108 | 65.108 | 65.108 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20199 | 0.20199 | 0.20199 | 0.0 | 0.31 Output | 0.00017813 | 0.00017813 | 0.00017813 | 0.0 | 0.00 Modify | 0.71947 | 0.71947 | 0.71947 | 0.0 | 1.09 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: 696904.0 ave 696904 max 696904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696904 Ave neighs/atom = 174.22600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.573031024993, Press = -2.44592907128065 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17488.575 -17488.575 -17641.039 -17641.039 294.95108 294.95108 43555.987 43555.987 1702.3764 1702.3764 22000 -17494.285 -17494.285 -17644.684 -17644.684 290.95768 290.95768 43606.597 43606.597 -169.46742 -169.46742 Loop time of 65.7957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.277 hours/ns, 15.199 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 | 64.768 | 64.768 | 64.768 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20439 | 0.20439 | 0.20439 | 0.0 | 0.31 Output | 0.00017393 | 0.00017393 | 0.00017393 | 0.0 | 0.00 Modify | 0.72061 | 0.72061 | 0.72061 | 0.0 | 1.10 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: eighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697648.0 ave 697648 max 697648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697648 Ave neighs/atom = 174.41200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.347810283952, Press = -1.12001130773046 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17515.911 -17515.911 -17654.902 -17654.902 268.88795 268.88795 43581.453 43581.453 377.52377 377.52377 23000 -17511.139 -17511.139 -17652.041 -17652.041 272.58383 272.58383 43584.039 43584.039 451.8373 451.8373 Loop time of 65.5592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.211 hours/ns, 15.253 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 | 64.542 | 64.542 | 64.542 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20235 | 0.20235 | 0.20235 | 0.0 | 0.31 Output | 0.00017942 | 0.00017942 | 0.00017942 | 0.0 | 0.00 Modify | 0.71289 | 0.71289 | 0.71289 | 0.0 | 1.09 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: 697476.0 ave 697476 max 697476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697476 Ave neighs/atom = 174.36900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.333119340593, Press = -0.967561650459551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17511.139 -17511.139 -17652.041 -17652.041 272.58383 272.58383 43584.039 43584.039 451.8373 451.8373 24000 -17518.499 -17518.499 -17656.382 -17656.382 266.74473 266.74473 43569.91 43569.91 829.85214 829.85214 Loop time of 66.1811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.384 hours/ns, 15.110 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 | 65.147 | 65.147 | 65.147 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20465 | 0.20465 | 0.20465 | 0.0 | 0.31 Output | 0.00017301 | 0.00017301 | 0.00017301 | 0.0 | 0.00 Modify | 0.7264 | 0.7264 | 0.7264 | 0.0 | 1.10 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: 697236.0 ave 697236 max 697236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697236 Ave neighs/atom = 174.30900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.305105448062, Press = -1.30488198606347 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17518.499 -17518.499 -17656.382 -17656.382 266.74473 266.74473 43569.91 43569.91 829.85214 829.85214 25000 -17510.126 -17510.126 -17653.476 -17653.476 277.31894 277.31894 43555.58 43555.58 1569.3412 1569.3412 Loop time of 65.0061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.057 hours/ns, 15.383 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 | 64.003 | 64.003 | 64.003 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19975 | 0.19975 | 0.19975 | 0.0 | 0.31 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.70087 | 0.70087 | 0.70087 | 0.0 | 1.08 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: 697462.0 ave 697462 max 697462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697462 Ave neighs/atom = 174.36550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.314295171298, Press = -1.17880666750217 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17510.126 -17510.126 -17653.476 -17653.476 277.31894 277.31894 43555.58 43555.58 1569.3412 1569.3412 26000 -17513.683 -17513.683 -17651.893 -17651.893 267.37629 267.37629 43538.123 43538.123 2039.5391 2039.5391 Loop time of 64.879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.022 hours/ns, 15.413 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|------------------------------------------------------------- Pair | 63.722 | 63.722 | 63.722 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20023 | 0.20023 | 0.20023 | 0.0 | 0.31 Output | 0.00017426 | 0.00017426 | 0.00017426 | 0.0 | 0.00 Modify | 0.7064 | 0.7064 | 0.7064 | 0.0 | 1.09 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: 696562.0 ave 696562 max 696562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696562 Ave neighs/atom = 174.14050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.686228916685, Press = -0.715849502081416 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17489.837 -17489.837 -17642.573 -17642.573 295.47862 295.47862 43593.346 43593.346 226.98147 226.98147 27000 -17493.079 -17493.079 -17646.265 -17646.265 296.34808 296.34808 43598.305 43598.305 145.80509 145.80509 Loop time of 66.5485 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.486 hours/ns, 15.027 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 | 65.511 | 65.511 | 65.511 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20542 | 0.20542 | 0.20542 | 0.0 | 0.31 Output | 0.00017673 | 0.00017673 | 0.00017673 | 0.0 | 0.00 Modify | 0.72879 | 0.72879 | 0.72879 | 0.0 | 1.10 Other | | 0.1032 | | | 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: 696302.0 ave 696302 max 696302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696302 Ave neighs/atom = 174.07550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.669320441336, Press = -1.23685422808567 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17493.079 -17493.079 -17646.265 -17646.265 296.34808 296.34808 43598.305 43598.305 145.80509 145.80509 28000 -17494.538 -17494.538 -17641.949 -17641.949 285.17733 285.17733 43603.114 43603.114 -99.991964 -99.991964 Loop time of 65.5146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.198 hours/ns, 15.264 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 | 64.493 | 64.493 | 64.493 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20221 | 0.20221 | 0.20221 | 0.0 | 0.31 Output | 0.00017871 | 0.00017871 | 0.00017871 | 0.0 | 0.00 Modify | 0.71561 | 0.71561 | 0.71561 | 0.0 | 1.09 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: 696758.0 ave 696758 max 696758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696758 Ave neighs/atom = 174.18950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.636009850378, Press = -1.4370268033943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17494.538 -17494.538 -17641.949 -17641.949 285.17733 285.17733 43603.114 43603.114 -99.991964 -99.991964 29000 -17492.512 -17492.512 -17642.829 -17642.829 290.79722 290.79722 43638.918 43638.918 -1374.764 -1374.764 Loop time of 63.8454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.735 hours/ns, 15.663 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 | 62.854 | 62.854 | 62.854 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19798 | 0.19798 | 0.19798 | 0.0 | 0.31 Output | 0.00018014 | 0.00018014 | 0.00018014 | 0.0 | 0.00 Modify | 0.69138 | 0.69138 | 0.69138 | 0.0 | 1.08 Other | | 0.1018 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696040.0 ave 696040 max 696040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696040 Ave neighs/atom = 174.01000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.679265472826, Press = -1.41475522128445 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17513.975 -17513.975 -17653.983 -17653.983 270.85344 270.85344 43581.412 43581.412 479.00224 479.00224 30000 -17513.168 -17513.168 -17651.06 -17651.06 266.76146 266.76146 43577.087 43577.087 618.27831 618.27831 Loop time of 66.3517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.431 hours/ns, 15.071 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 | 65.317 | 65.317 | 65.317 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20571 | 0.20571 | 0.20571 | 0.0 | 0.31 Output | 0.00027361 | 0.00027361 | 0.00027361 | 0.0 | 0.00 Modify | 0.72673 | 0.72673 | 0.72673 | 0.0 | 1.10 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: 697272.0 ave 697272 max 697272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697272 Ave neighs/atom = 174.31800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.52221947798, Press = -0.348814918757488 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17513.168 -17513.168 -17651.06 -17651.06 266.76146 266.76146 43577.087 43577.087 618.27831 618.27831 31000 -17516.644 -17516.644 -17655.459 -17655.459 268.54639 268.54639 43561.337 43561.337 1271.3164 1271.3164 Loop time of 64.1022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.806 hours/ns, 15.600 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.106 | 63.106 | 63.106 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19908 | 0.19908 | 0.19908 | 0.0 | 0.31 Output | 0.0001754 | 0.0001754 | 0.0001754 | 0.0 | 0.00 Modify | 0.69658 | 0.69658 | 0.69658 | 0.0 | 1.09 Other | | 0.1002 | | | 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: 697608.0 ave 697608 max 697608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697608 Ave neighs/atom = 174.40200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.500269534353, Press = 0.00547769560551198 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17516.644 -17516.644 -17655.459 -17655.459 268.54639 268.54639 43561.337 43561.337 1271.3164 1271.3164 32000 -17513.196 -17513.196 -17657.284 -17657.284 278.74822 278.74822 43538.49 43538.49 2309.3658 2309.3658 Loop time of 64.56 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.933 hours/ns, 15.489 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.555 | 63.555 | 63.555 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20138 | 0.20138 | 0.20138 | 0.0 | 0.31 Output | 0.00018146 | 0.00018146 | 0.00018146 | 0.0 | 0.00 Modify | 0.70195 | 0.70195 | 0.70195 | 0.0 | 1.09 Other | | 0.1015 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698004.0 ave 698004 max 698004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698004 Ave neighs/atom = 174.50100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.500588902772, Press = 0.967079888291992 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17513.196 -17513.196 -17657.284 -17657.284 278.74822 278.74822 43538.49 43538.49 2309.3658 2309.3658 33000 -17510.417 -17510.417 -17650.496 -17650.496 270.99254 270.99254 43548.314 43548.314 1672.9519 1672.9519 Loop time of 64.067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.796 hours/ns, 15.609 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.073 | 63.073 | 63.073 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19784 | 0.19784 | 0.19784 | 0.0 | 0.31 Output | 0.000177 | 0.000177 | 0.000177 | 0.0 | 0.00 Modify | 0.69521 | 0.69521 | 0.69521 | 0.0 | 1.09 Other | | 0.1012 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698378.0 ave 698378 max 698378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698378 Ave neighs/atom = 174.59450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.511826570792, Press = 0.88553166901999 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17510.417 -17510.417 -17650.496 -17650.496 270.99254 270.99254 43548.314 43548.314 1672.9519 1672.9519 34000 -17512.245 -17512.245 -17652.744 -17652.744 271.80491 271.80491 43577.937 43577.937 636.30334 636.30334 Loop time of 64.4339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.898 hours/ns, 15.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.435 | 63.435 | 63.435 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19747 | 0.19747 | 0.19747 | 0.0 | 0.31 Output | 0.00021827 | 0.00021827 | 0.00021827 | 0.0 | 0.00 Modify | 0.7 | 0.7 | 0.7 | 0.0 | 1.09 Other | | 0.1014 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697594.0 ave 697594 max 697594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697594 Ave neighs/atom = 174.39850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.499581385107, Press = -0.243270125927378 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17512.245 -17512.245 -17652.744 -17652.744 271.80491 271.80491 43577.937 43577.937 636.30334 636.30334 35000 -17513.694 -17513.694 -17655.015 -17655.015 273.39457 273.39457 43584.44 43584.44 395.07433 395.07433 Loop time of 64.0327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.787 hours/ns, 15.617 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.044 | 63.044 | 63.044 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19742 | 0.19742 | 0.19742 | 0.0 | 0.31 Output | 0.00018157 | 0.00018157 | 0.00018157 | 0.0 | 0.00 Modify | 0.69029 | 0.69029 | 0.69029 | 0.0 | 1.08 Other | | 0.1008 | | | 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: 697464.0 ave 697464 max 697464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697464 Ave neighs/atom = 174.36600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.540753783407, Press = -0.270068714287766 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17513.694 -17513.694 -17655.015 -17655.015 273.39457 273.39457 43584.44 43584.44 395.07433 395.07433 36000 -17508.912 -17508.912 -17653.506 -17653.506 279.72635 279.72635 43585.1 43585.1 485.12186 485.12186 Loop time of 63.3991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.611 hours/ns, 15.773 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 | 62.414 | 62.414 | 62.414 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1962 | 0.1962 | 0.1962 | 0.0 | 0.31 Output | 0.00017459 | 0.00017459 | 0.00017459 | 0.0 | 0.00 Modify | 0.68831 | 0.68831 | 0.68831 | 0.0 | 1.09 Other | | 0.1005 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697562.0 ave 697562 max 697562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697562 Ave neighs/atom = 174.39050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.607452487745, Press = -0.123579043868579 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17508.912 -17508.912 -17653.506 -17653.506 279.72635 279.72635 43585.1 43585.1 485.12186 485.12186 37000 -17514.217 -17514.217 -17654.963 -17654.963 272.28376 272.28376 43579.949 43579.949 531.46243 531.46243 Loop time of 64.7024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.973 hours/ns, 15.455 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.697 | 63.697 | 63.697 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20023 | 0.20023 | 0.20023 | 0.0 | 0.31 Output | 0.0002197 | 0.0002197 | 0.0002197 | 0.0 | 0.00 Modify | 0.70307 | 0.70307 | 0.70307 | 0.0 | 1.09 Other | | 0.1018 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697458.0 ave 697458 max 697458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697458 Ave neighs/atom = 174.36450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.633757089435, Press = 0.780073752529394 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17514.217 -17514.217 -17654.963 -17654.963 272.28376 272.28376 43579.949 43579.949 531.46243 531.46243 38000 -17516.499 -17516.499 -17657.834 -17657.834 273.42093 273.42093 43592.259 43592.259 46.967857 46.967857 Loop time of 64.012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.781 hours/ns, 15.622 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.021 | 63.021 | 63.021 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19724 | 0.19724 | 0.19724 | 0.0 | 0.31 Output | 0.00021713 | 0.00021713 | 0.00021713 | 0.0 | 0.00 Modify | 0.69334 | 0.69334 | 0.69334 | 0.0 | 1.08 Other | | 0.1006 | | | 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: 697592.0 ave 697592 max 697592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697592 Ave neighs/atom = 174.39800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.640628725207, Press = 1.29570104152442 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17516.499 -17516.499 -17657.834 -17657.834 273.42093 273.42093 43592.259 43592.259 46.967857 46.967857 39000 -17512.083 -17512.083 -17653.599 -17653.599 273.77202 273.77202 43606.872 43606.872 -559.55054 -559.55054 Loop time of 64.4814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.911 hours/ns, 15.508 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.475 | 63.475 | 63.475 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20016 | 0.20016 | 0.20016 | 0.0 | 0.31 Output | 0.00017407 | 0.00017407 | 0.00017407 | 0.0 | 0.00 Modify | 0.70481 | 0.70481 | 0.70481 | 0.0 | 1.09 Other | | 0.1016 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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: 697584.0 ave 697584 max 697584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697584 Ave neighs/atom = 174.39600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.596920802759, Press = 0.657925351316983 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17512.083 -17512.083 -17653.599 -17653.599 273.77202 273.77202 43606.872 43606.872 -559.55054 -559.55054 40000 -17511.822 -17511.822 -17652.189 -17652.189 271.55005 271.55005 43605.727 43605.727 -449.20149 -449.20149 Loop time of 64.7852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.996 hours/ns, 15.436 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.771 | 63.771 | 63.771 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20072 | 0.20072 | 0.20072 | 0.0 | 0.31 Output | 0.00017581 | 0.00017581 | 0.00017581 | 0.0 | 0.00 Modify | 0.71097 | 0.71097 | 0.71097 | 0.0 | 1.10 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: 697356.0 ave 697356 max 697356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697356 Ave neighs/atom = 174.33900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.617925841843, Press = 0.0117949077553743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17511.822 -17511.822 -17652.189 -17652.189 271.55005 271.55005 43605.727 43605.727 -449.20149 -449.20149 41000 -17513.896 -17513.896 -17654.969 -17654.969 272.91567 272.91567 43607.231 43607.231 -473.17919 -473.17919 Loop time of 63.7142 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.698 hours/ns, 15.695 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 | 62.72 | 62.72 | 62.72 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19821 | 0.19821 | 0.19821 | 0.0 | 0.31 Output | 0.00044753 | 0.00044753 | 0.00044753 | 0.0 | 0.00 Modify | 0.69505 | 0.69505 | 0.69505 | 0.0 | 1.09 Other | | 0.1003 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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: 697064.0 ave 697064 max 697064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697064 Ave neighs/atom = 174.26600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.604075410631, Press = 0.0961055271365352 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17513.896 -17513.896 -17654.969 -17654.969 272.91567 272.91567 43607.231 43607.231 -473.17919 -473.17919 42000 -17510.918 -17510.918 -17650.928 -17650.928 270.85861 270.85861 43615.455 43615.455 -742.23975 -742.23975 Loop time of 64.2697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.344 ns/day, 17.853 hours/ns, 15.559 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.269 | 63.269 | 63.269 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19862 | 0.19862 | 0.19862 | 0.0 | 0.31 Output | 0.00017419 | 0.00017419 | 0.00017419 | 0.0 | 0.00 Modify | 0.70006 | 0.70006 | 0.70006 | 0.0 | 1.09 Other | | 0.1018 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697094.0 ave 697094 max 697094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697094 Ave neighs/atom = 174.27350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.62072644264, Press = 0.319684332265476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17510.918 -17510.918 -17650.928 -17650.928 270.85861 270.85861 43615.455 43615.455 -742.23975 -742.23975 43000 -17511.31 -17511.31 -17655.097 -17655.097 278.16598 278.16598 43628.905 43628.905 -1236.2971 -1236.2971 Loop time of 63.6399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.678 hours/ns, 15.713 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 | 62.65 | 62.65 | 62.65 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19592 | 0.19592 | 0.19592 | 0.0 | 0.31 Output | 0.0002282 | 0.0002282 | 0.0002282 | 0.0 | 0.00 Modify | 0.69312 | 0.69312 | 0.69312 | 0.0 | 1.09 Other | | 0.101 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696754.0 ave 696754 max 696754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696754 Ave neighs/atom = 174.18850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.650307510689, Press = 0.363571085698623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17511.31 -17511.31 -17655.097 -17655.097 278.16598 278.16598 43628.905 43628.905 -1236.2971 -1236.2971 44000 -17511.185 -17511.185 -17653.15 -17653.15 274.64187 274.64187 43637.637 43637.637 -1598.4998 -1598.4998 Loop time of 64.3623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.878 hours/ns, 15.537 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.358 | 63.358 | 63.358 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19897 | 0.19897 | 0.19897 | 0.0 | 0.31 Output | 0.00018698 | 0.00018698 | 0.00018698 | 0.0 | 0.00 Modify | 0.7038 | 0.7038 | 0.7038 | 0.0 | 1.09 Other | | 0.1015 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697424.0 ave 697424 max 697424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697424 Ave neighs/atom = 174.35600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.703729909847, Press = 0.115058383160449 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17511.185 -17511.185 -17653.15 -17653.15 274.64187 274.64187 43637.637 43637.637 -1598.4998 -1598.4998 45000 -17511.139 -17511.139 -17651.859 -17651.859 272.23228 272.23228 43624.202 43624.202 -1135.0298 -1135.0298 Loop time of 63.9551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.765 hours/ns, 15.636 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 | 62.96 | 62.96 | 62.96 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19691 | 0.19691 | 0.19691 | 0.0 | 0.31 Output | 0.0001795 | 0.0001795 | 0.0001795 | 0.0 | 0.00 Modify | 0.69665 | 0.69665 | 0.69665 | 0.0 | 1.09 Other | | 0.101 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696902.0 ave 696902 max 696902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696902 Ave neighs/atom = 174.22550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.737350566119, Press = -0.35596222363498 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17511.139 -17511.139 -17651.859 -17651.859 272.23228 272.23228 43624.202 43624.202 -1135.0298 -1135.0298 46000 -17513.229 -17513.229 -17653.085 -17653.085 270.56113 270.56113 43634.61 43634.61 -1418.9936 -1418.9936 Loop time of 63.8407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.734 hours/ns, 15.664 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 | 62.846 | 62.846 | 62.846 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19943 | 0.19943 | 0.19943 | 0.0 | 0.31 Output | 0.00022707 | 0.00022707 | 0.00022707 | 0.0 | 0.00 Modify | 0.69463 | 0.69463 | 0.69463 | 0.0 | 1.09 Other | | 0.1006 | | | 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: 696880.0 ave 696880 max 696880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696880 Ave neighs/atom = 174.22000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.790494855196, Press = -0.400364191749123 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17513.229 -17513.229 -17653.085 -17653.085 270.56113 270.56113 43634.61 43634.61 -1418.9936 -1418.9936 47000 -17509.688 -17509.688 -17651.485 -17651.485 274.31541 274.31541 43624.07 43624.07 -1019.8914 -1019.8914 Loop time of 64.3214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.867 hours/ns, 15.547 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.32 | 63.32 | 63.32 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19923 | 0.19923 | 0.19923 | 0.0 | 0.31 Output | 0.00017985 | 0.00017985 | 0.00017985 | 0.0 | 0.00 Modify | 0.70079 | 0.70079 | 0.70079 | 0.0 | 1.09 Other | | 0.101 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696844.0 ave 696844 max 696844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696844 Ave neighs/atom = 174.21100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.80283080227, Press = -0.649611707386978 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17509.688 -17509.688 -17651.485 -17651.485 274.31541 274.31541 43624.07 43624.07 -1019.8914 -1019.8914 48000 -17515.596 -17515.596 -17655.757 -17655.757 271.15003 271.15003 43622.347 43622.347 -1043.9447 -1043.9447 Loop time of 64.2174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.345 ns/day, 17.838 hours/ns, 15.572 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.208 | 63.208 | 63.208 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20088 | 0.20088 | 0.20088 | 0.0 | 0.31 Output | 0.00022679 | 0.00022679 | 0.00022679 | 0.0 | 0.00 Modify | 0.70663 | 0.70663 | 0.70663 | 0.0 | 1.10 Other | | 0.1015 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696544.0 ave 696544 max 696544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696544 Ave neighs/atom = 174.13600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.815842026028, Press = -0.620926455448996 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17515.596 -17515.596 -17655.757 -17655.757 271.15003 271.15003 43622.347 43622.347 -1043.9447 -1043.9447 49000 -17510.83 -17510.83 -17652.841 -17652.841 274.72947 274.72947 43636.907 43636.907 -1513.5917 -1513.5917 Loop time of 64.1745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.346 ns/day, 17.826 hours/ns, 15.583 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.177 | 63.177 | 63.177 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19811 | 0.19811 | 0.19811 | 0.0 | 0.31 Output | 0.00017562 | 0.00017562 | 0.00017562 | 0.0 | 0.00 Modify | 0.69763 | 0.69763 | 0.69763 | 0.0 | 1.09 Other | | 0.1015 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697112.0 ave 697112 max 697112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697112 Ave neighs/atom = 174.27800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.809051171264, Press = -0.945423546228263 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17510.83 -17510.83 -17652.841 -17652.841 274.72947 274.72947 43636.907 43636.907 -1513.5917 -1513.5917 50000 -17513.153 -17513.153 -17653.997 -17653.997 272.47125 272.47125 43639.708 43639.708 -1654.3216 -1654.3216 Loop time of 63.737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.705 hours/ns, 15.689 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 | 62.743 | 62.743 | 62.743 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1982 | 0.1982 | 0.1982 | 0.0 | 0.31 Output | 0.00018341 | 0.00018341 | 0.00018341 | 0.0 | 0.00 Modify | 0.69484 | 0.69484 | 0.69484 | 0.0 | 1.09 Other | | 0.1004 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696828.0 ave 696828 max 696828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696828 Ave neighs/atom = 174.20700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.772303702085, Press = -1.2929584288325 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17513.153 -17513.153 -17653.997 -17653.997 272.47125 272.47125 43639.708 43639.708 -1654.3216 -1654.3216 51000 -17513.59 -17513.59 -17657.01 -17657.01 277.45647 277.45647 43642.945 43642.945 -1759.1652 -1759.1652 Loop time of 63.9394 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.761 hours/ns, 15.640 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 | 62.942 | 62.942 | 62.942 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19825 | 0.19825 | 0.19825 | 0.0 | 0.31 Output | 0.00017508 | 0.00017508 | 0.00017508 | 0.0 | 0.00 Modify | 0.69776 | 0.69776 | 0.69776 | 0.0 | 1.09 Other | | 0.1008 | | | 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: 696612.0 ave 696612 max 696612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696612 Ave neighs/atom = 174.15300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.773600697481, Press = -1.54817754044403 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17513.59 -17513.59 -17657.01 -17657.01 277.45647 277.45647 43642.945 43642.945 -1759.1652 -1759.1652 52000 -17508.205 -17508.205 -17650.728 -17650.728 275.72111 275.72111 43623.745 43623.745 -1039.6843 -1039.6843 Loop time of 65.2564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.127 hours/ns, 15.324 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 | 64.235 | 64.235 | 64.235 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20175 | 0.20175 | 0.20175 | 0.0 | 0.31 Output | 0.0001757 | 0.0001757 | 0.0001757 | 0.0 | 0.00 Modify | 0.7169 | 0.7169 | 0.7169 | 0.0 | 1.10 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: 696896.0 ave 696896 max 696896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696896 Ave neighs/atom = 174.22400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.807517205226, Press = -1.37273215895153 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17508.205 -17508.205 -17650.728 -17650.728 275.72111 275.72111 43623.745 43623.745 -1039.6843 -1039.6843 53000 -17512.454 -17512.454 -17654.301 -17654.301 274.41338 274.41338 43616.519 43616.519 -771.68328 -771.68328 Loop time of 64.1283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.813 hours/ns, 15.594 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.127 | 63.127 | 63.127 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19908 | 0.19908 | 0.19908 | 0.0 | 0.31 Output | 0.00022735 | 0.00022735 | 0.00022735 | 0.0 | 0.00 Modify | 0.69971 | 0.69971 | 0.69971 | 0.0 | 1.09 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: 696684.0 ave 696684 max 696684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696684 Ave neighs/atom = 174.17100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.823465151173, Press = -1.03161373461919 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17512.454 -17512.454 -17654.301 -17654.301 274.41338 274.41338 43616.519 43616.519 -771.68328 -771.68328 54000 -17508.067 -17508.067 -17651.172 -17651.172 276.84752 276.84752 43601.789 43601.789 -110.20798 -110.20798 Loop time of 65.2079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.113 hours/ns, 15.336 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 | 64.183 | 64.183 | 64.183 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20285 | 0.20285 | 0.20285 | 0.0 | 0.31 Output | 0.00018063 | 0.00018063 | 0.00018063 | 0.0 | 0.00 Modify | 0.71946 | 0.71946 | 0.71946 | 0.0 | 1.10 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: 697282.0 ave 697282 max 697282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697282 Ave neighs/atom = 174.32050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864225140615, Press = -0.641467899555735 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17508.067 -17508.067 -17651.172 -17651.172 276.84752 276.84752 43601.789 43601.789 -110.20798 -110.20798 55000 -17513.511 -17513.511 -17654.572 -17654.572 272.89291 272.89291 43612.202 43612.202 -594.39878 -594.39878 Loop time of 64.7949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.333 ns/day, 17.999 hours/ns, 15.433 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.78 | 63.78 | 63.78 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20158 | 0.20158 | 0.20158 | 0.0 | 0.31 Output | 0.00018551 | 0.00018551 | 0.00018551 | 0.0 | 0.00 Modify | 0.71167 | 0.71167 | 0.71167 | 0.0 | 1.10 Other | | 0.1018 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697038.0 ave 697038 max 697038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697038 Ave neighs/atom = 174.25950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.887612387977, Press = -0.579229333382191 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17513.511 -17513.511 -17654.572 -17654.572 272.89291 272.89291 43612.202 43612.202 -594.39878 -594.39878 56000 -17508.895 -17508.895 -17650.668 -17650.668 274.26901 274.26901 43612.903 43612.903 -545.48756 -545.48756 Loop time of 63.8615 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.739 hours/ns, 15.659 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 | 62.865 | 62.865 | 62.865 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19794 | 0.19794 | 0.19794 | 0.0 | 0.31 Output | 0.00017906 | 0.00017906 | 0.00017906 | 0.0 | 0.00 Modify | 0.6976 | 0.6976 | 0.6976 | 0.0 | 1.09 Other | | 0.1013 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697166.0 ave 697166 max 697166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697166 Ave neighs/atom = 174.29150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.914551110854, Press = -0.878061243346556 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17508.895 -17508.895 -17650.668 -17650.668 274.26901 274.26901 43612.903 43612.903 -545.48756 -545.48756 57000 -17515.586 -17515.586 -17656.9 -17656.9 273.38283 273.38283 43623.913 43623.913 -1097.7428 -1097.7428 Loop time of 64.6388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.955 hours/ns, 15.471 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.626 | 63.626 | 63.626 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20039 | 0.20039 | 0.20039 | 0.0 | 0.31 Output | 0.00017994 | 0.00017994 | 0.00017994 | 0.0 | 0.00 Modify | 0.71069 | 0.71069 | 0.71069 | 0.0 | 1.10 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: 696756.0 ave 696756 max 696756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696756 Ave neighs/atom = 174.18900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.918809611725, Press = -1.18901397509646 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17515.586 -17515.586 -17656.9 -17656.9 273.38283 273.38283 43623.913 43623.913 -1097.7428 -1097.7428 58000 -17511.084 -17511.084 -17652.753 -17652.753 274.06702 274.06702 43633.716 43633.716 -1373.2955 -1373.2955 Loop time of 64.7609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.989 hours/ns, 15.441 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.752 | 63.752 | 63.752 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20037 | 0.20037 | 0.20037 | 0.0 | 0.31 Output | 0.00017375 | 0.00017375 | 0.00017375 | 0.0 | 0.00 Modify | 0.70648 | 0.70648 | 0.70648 | 0.0 | 1.09 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: 697254.0 ave 697254 max 697254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697254 Ave neighs/atom = 174.31350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895093638798, Press = -1.53296255627255 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17511.084 -17511.084 -17652.753 -17652.753 274.06702 274.06702 43633.716 43633.716 -1373.2955 -1373.2955 59000 -17513.481 -17513.481 -17653.939 -17653.939 271.72548 271.72548 43611.65 43611.65 -505.48817 -505.48817 Loop time of 64.5993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.944 hours/ns, 15.480 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.592 | 63.592 | 63.592 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20052 | 0.20052 | 0.20052 | 0.0 | 0.31 Output | 0.00017698 | 0.00017698 | 0.00017698 | 0.0 | 0.00 Modify | 0.70434 | 0.70434 | 0.70434 | 0.0 | 1.09 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: 696938.0 ave 696938 max 696938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696938 Ave neighs/atom = 174.23450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.914579266706, Press = -1.32158684031643 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17513.481 -17513.481 -17653.939 -17653.939 271.72548 271.72548 43611.65 43611.65 -505.48817 -505.48817 60000 -17508.285 -17508.285 -17649.414 -17649.414 273.02299 273.02299 43599.878 43599.878 -57.232784 -57.232784 Loop time of 64.6423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.956 hours/ns, 15.470 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.641 | 63.641 | 63.641 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20064 | 0.20064 | 0.20064 | 0.0 | 0.31 Output | 0.00017698 | 0.00017698 | 0.00017698 | 0.0 | 0.00 Modify | 0.69954 | 0.69954 | 0.69954 | 0.0 | 1.08 Other | | 0.1012 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697164.0 ave 697164 max 697164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697164 Ave neighs/atom = 174.29100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943800161888, Press = -1.12672321590988 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17508.285 -17508.285 -17649.414 -17649.414 273.02299 273.02299 43599.878 43599.878 -57.232784 -57.232784 61000 -17512.99 -17512.99 -17655.534 -17655.534 275.76263 275.76263 43578.091 43578.091 747.19509 747.19509 Loop time of 64.8499 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.014 hours/ns, 15.420 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.835 | 63.835 | 63.835 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19953 | 0.19953 | 0.19953 | 0.0 | 0.31 Output | 0.00017671 | 0.00017671 | 0.00017671 | 0.0 | 0.00 Modify | 0.71389 | 0.71389 | 0.71389 | 0.0 | 1.10 Other | | 0.1012 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697014.0 ave 697014 max 697014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697014 Ave neighs/atom = 174.25350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.957115494234, Press = -1.05033613643077 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17512.99 -17512.99 -17655.534 -17655.534 275.76263 275.76263 43578.091 43578.091 747.19509 747.19509 62000 -17512.041 -17512.041 -17652.136 -17652.136 271.02225 271.02225 43580.029 43580.029 717.83526 717.83526 Loop time of 64.4896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.914 hours/ns, 15.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.488 | 63.488 | 63.488 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1984 | 0.1984 | 0.1984 | 0.0 | 0.31 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.7015 | 0.7015 | 0.7015 | 0.0 | 1.09 Other | | 0.1015 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697660.0 ave 697660 max 697660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697660 Ave neighs/atom = 174.41500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.987173026037, Press = -0.99298637570233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17512.041 -17512.041 -17652.136 -17652.136 271.02225 271.02225 43580.029 43580.029 717.83526 717.83526 63000 -17510.933 -17510.933 -17651.078 -17651.078 271.12061 271.12061 43568.435 43568.435 937.44957 937.44957 Loop time of 64.3215 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.867 hours/ns, 15.547 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.318 | 63.318 | 63.318 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19978 | 0.19978 | 0.19978 | 0.0 | 0.31 Output | 0.00022898 | 0.00022898 | 0.00022898 | 0.0 | 0.00 Modify | 0.70198 | 0.70198 | 0.70198 | 0.0 | 1.09 Other | | 0.1016 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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: 697042.0 ave 697042 max 697042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697042 Ave neighs/atom = 174.26050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.968433655942, Press = -0.938483889516414 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17510.933 -17510.933 -17651.078 -17651.078 271.12061 271.12061 43568.435 43568.435 937.44957 937.44957 64000 -17517.853 -17517.853 -17657.631 -17657.631 270.40904 270.40904 43554.687 43554.687 1625.6948 1625.6948 Loop time of 64.3714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.881 hours/ns, 15.535 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.375 | 63.375 | 63.375 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19815 | 0.19815 | 0.19815 | 0.0 | 0.31 Output | 0.0002277 | 0.0002277 | 0.0002277 | 0.0 | 0.00 Modify | 0.69703 | 0.69703 | 0.69703 | 0.0 | 1.08 Other | | 0.1007 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697236.0 ave 697236 max 697236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697236 Ave neighs/atom = 174.30900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.95078711067, Press = -1.19512504590584 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17517.853 -17517.853 -17657.631 -17657.631 270.40904 270.40904 43554.687 43554.687 1625.6948 1625.6948 65000 -17511.758 -17511.758 -17652.408 -17652.408 272.09695 272.09695 43557.938 43557.938 1522.7826 1522.7826 Loop time of 65.1299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.092 hours/ns, 15.354 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 | 64.112 | 64.112 | 64.112 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20052 | 0.20052 | 0.20052 | 0.0 | 0.31 Output | 0.0002276 | 0.0002276 | 0.0002276 | 0.0 | 0.00 Modify | 0.71478 | 0.71478 | 0.71478 | 0.0 | 1.10 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: 697994.0 ave 697994 max 697994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697994 Ave neighs/atom = 174.49850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.941217495285, Press = -1.01021625728667 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17511.758 -17511.758 -17652.408 -17652.408 272.09695 272.09695 43557.938 43557.938 1522.7826 1522.7826 66000 -17507.988 -17507.988 -17648.902 -17648.902 272.60789 272.60789 43581.731 43581.731 541.98423 541.98423 Loop time of 65.4956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.193 hours/ns, 15.268 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 | 64.47 | 64.47 | 64.47 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20246 | 0.20246 | 0.20246 | 0.0 | 0.31 Output | 0.00022958 | 0.00022958 | 0.00022958 | 0.0 | 0.00 Modify | 0.72055 | 0.72055 | 0.72055 | 0.0 | 1.10 Other | | 0.1026 | | | 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: 697398.0 ave 697398 max 697398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697398 Ave neighs/atom = 174.34950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.944075196157, Press = -0.787392367469242 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17507.988 -17507.988 -17648.902 -17648.902 272.60789 272.60789 43581.731 43581.731 541.98423 541.98423 67000 -17512.898 -17512.898 -17656.725 -17656.7943 304.28943 43628.723 43628.723 -848.10607 -848.10607 Loop time of 64.0492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.791 hours/ns, 15.613 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.048 | 63.048 | 63.048 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19789 | 0.19789 | 0.19789 | 0.0 | 0.31 Output | 0.00045327 | 0.00045327 | 0.00045327 | 0.0 | 0.00 Modify | 0.70013 | 0.70013 | 0.70013 | 0.0 | 1.09 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: 696276.0 ave 696276 max 696276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696276 Ave neighs/atom = 174.06900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.809003304834, Press = 0.0632869052830902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17487.896 -17487.896 -17645.186 -17645.186 304.28943 304.28943 43628.723 43628.723 -848.10607 -848.10607 68000 -17492.144 -17492.144 -17643.044 -17643.044 291.92799 291.92799 43589.536 43589.536 415.19928 415.19928 Loop time of 65.311 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.142 hours/ns, 15.311 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 | 64.292 | 64.292 | 64.292 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20057 | 0.20057 | 0.20057 | 0.0 | 0.31 Output | 0.00018087 | 0.00018087 | 0.00018087 | 0.0 | 0.00 Modify | 0.71509 | 0.71509 | 0.71509 | 0.0 | 1.09 Other | | 0.1033 | | | 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: 696020.0 ave 696020 max 696020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696020 Ave neighs/atom = 174.00500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813383588446, Press = 0.110149065781539 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17492.144 -17492.144 -17643.044 -17643.044 291.92799 291.92799 43589.536 43589.536 415.19928 415.19928 69000 -17488.659 -17488.659 -17640.5 -17640.5 293.74826 293.74826 43561.963 43561.963 1554.8735 1554.8735 Loop time of 65.5276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.202 hours/ns, 15.261 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 | 64.51 | 64.51 | 64.51 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20068 | 0.20068 | 0.20068 | 0.0 | 0.31 Output | 0.00018199 | 0.00018199 | 0.00018199 | 0.0 | 0.00 Modify | 0.71245 | 0.71245 | 0.71245 | 0.0 | 1.09 Other | | 0.1047 | | | 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: 696282.0 ave 696282 max 696282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696282 Ave neighs/atom = 174.07050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842511691748, Press = -0.334677509806816 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17488.659 -17488.659 -17640.5 -17640.5 293.74826 293.74826 43561.963 43561.963 1554.8735 1554.8735 70000 -17493.884 -17493.884 -17644.6 -17644.6 291.5706 291.5706 43588.866 43588.866 492.75456 492.75456 Loop time of 66.0092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.336 hours/ns, 15.149 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 | 64.974 | 64.974 | 64.974 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20384 | 0.20384 | 0.20384 | 0.0 | 0.31 Output | 0.00017441 | 0.00017441 | 0.00017441 | 0.0 | 0.00 Modify | 0.727 | 0.727 | 0.727 | 0.0 | 1.10 Other | | 0.1041 | | | 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: 696388.0 ave 696388 max 696388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696388 Ave neighs/atom = 174.09700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84595779708, Press = -1.03070416363426 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17493.884 -17493.884 -17644.6 -17644.6 291.5706 291.5706 43588.866 43588.866 492.75456 492.75456 71000 -17492.465 -17492.465 -17642.325 -17642.325 289.91299 289.91299 43622.945 43622.945 -753.95605 -753.95605 Loop time of 63.5751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.660 hours/ns, 15.729 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 | 62.589 | 62.589 | 62.589 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19587 | 0.19587 | 0.19587 | 0.0 | 0.31 Output | 0.00017672 | 0.00017672 | 0.00017672 | 0.0 | 0.00 Modify | 0.68719 | 0.68719 | 0.68719 | 0.0 | 1.08 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: 696522.0 ave 696522 max 696522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696522 Ave neighs/atom = 174.13050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845753840814, Press = -0.937981175035165 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17492.465 -17492.465 -17642.325 -17642.325 289.91299 289.91299 43622.945 43622.945 -753.95605 -753.95605 72000 -17492.958 -17492.958 -17644.12 -17644.12 292.43235 292.43235 43655.619 43655.619 -2042.171 -2042.171 Loop time of 64.3283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.869 hours/ns, 15.545 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.323 | 63.323 | 63.323 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19969 | 0.19969 | 0.19969 | 0.0 | 0.31 Output | 0.00022253 | 0.00022253 | 0.00022253 | 0.0 | 0.00 Modify | 0.70213 | 0.70213 | 0.70213 | 0.0 | 1.09 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: 695866.0 ave 695866 max 695866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695866 Ave neighs/atom = 173.96650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.814083911603, Press = -0.384293401775184 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17492.958 -17492.958 -17644.12 -17644.12 292.43235 292.43235 43655.619 43655.619 -2042.171 -2042.171 73000 -17492.135 -17492.135 -17642.422 -17642.422 290.74074 290.74074 43625.232 43625.232 -1030.0285 -1030.0285 Loop time of 63.6649 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.685 hours/ns, 15.707 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 | 62.677 | 62.677 | 62.677 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19762 | 0.19762 | 0.19762 | 0.0 | 0.31 Output | 0.00017712 | 0.00017712 | 0.00017712 | 0.0 | 0.00 Modify | 0.68799 | 0.68799 | 0.68799 | 0.0 | 1.08 Other | | 0.1018 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695896.0 ave 695896 max 695896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695896 Ave neighs/atom = 173.97400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.804252120678, Press = 0.648039422127233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17492.135 -17492.135 -17642.422 -17642.422 290.74074 290.74074 43625.232 43625.232 -1030.0285 -1030.0285 74000 -17490.778 -17490.778 -17642.489 -17642.489 293.49581 293.49581 43571.615 43571.615 1139.2117 1139.2117 Loop time of 64.2664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.344 ns/day, 17.852 hours/ns, 15.560 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.266 | 63.266 | 63.266 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19929 | 0.19929 | 0.19929 | 0.0 | 0.31 Output | 0.00017726 | 0.00017726 | 0.00017726 | 0.0 | 0.00 Modify | 0.69731 | 0.69731 | 0.69731 | 0.0 | 1.09 Other | | 0.1035 | | | 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: 695768.0 ave 695768 max 695768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695768 Ave neighs/atom = 173.94200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.777776469655, Press = 0.0910375027768197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17490.778 -17490.778 -17642.489 -17642.489 293.49581 293.49581 43571.615 43571.615 1139.2117 1139.2117 75000 -17493.754 -17493.754 -17645.213 -17645.213 293.00798 293.00798 43569.927 43569.927 1217.5426 1217.5426 Loop time of 63.9131 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.754 hours/ns, 15.646 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 | 62.924 | 62.924 | 62.924 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19677 | 0.19677 | 0.19677 | 0.0 | 0.31 Output | 0.00017796 | 0.00017796 | 0.00017796 | 0.0 | 0.00 Modify | 0.69001 | 0.69001 | 0.69001 | 0.0 | 1.08 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: 696374.0 ave 696374 max 696374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696374 Ave neighs/atom = 174.09350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.776255327389, Press = -0.273088921365546 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17493.754 -17493.754 -17645.213 -17645.213 293.00798 293.00798 43569.927 43569.927 1217.5426 1217.5426 76000 -17491.522 -17491.522 -17642.596 -17642.596 292.26323 292.26323 43587.274 43587.274 507.85193 507.85193 Loop time of 63.9039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.751 hours/ns, 15.648 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 | 62.913 | 62.913 | 62.913 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19751 | 0.19751 | 0.19751 | 0.0 | 0.31 Output | 0.00017818 | 0.00017818 | 0.00017818 | 0.0 | 0.00 Modify | 0.69116 | 0.69116 | 0.69116 | 0.0 | 1.08 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: 696822.0 ave 696822 max 696822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696822 Ave neighs/atom = 174.20550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.786118738248, Press = -0.761875198228734 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17491.522 -17491.522 -17642.596 -17642.596 292.26323 292.26323 43587.274 43587.274 507.85193 507.85193 77000 -17485.65 -17485.65 -17639.628 -17639.628 297.88041 297.88041 43634.506 43634.506 -1160.9078 -1160.9078 Loop time of 64.4334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.898 hours/ns, 15.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.424 | 63.424 | 63.424 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20081 | 0.20081 | 0.20081 | 0.0 | 0.31 Output | 0.00018023 | 0.00018023 | 0.00018023 | 0.0 | 0.00 Modify | 0.70544 | 0.70544 | 0.70544 | 0.0 | 1.09 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: 696136.0 ave 696136 max 696136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696136 Ave neighs/atom = 174.03400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.795622953645, Press = -0.818781827231321 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17485.65 -17485.65 -17639.628 -17639.628 297.88041 297.88041 43634.506 43634.506 -1160.9078 -1160.9078 78000 -17492.814 -17492.814 -17643.397 -17643.397 291.31397 291.31397 43656.405 43656.405 -2051.0396 -2051.0396 Loop time of 64.4696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.908 hours/ns, 15.511 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.468 | 63.468 | 63.468 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19915 | 0.19915 | 0.19915 | 0.0 | 0.31 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.69926 | 0.69926 | 0.69926 | 0.0 | 1.08 Other | | 0.1032 | | | 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: 695788.0 ave 695788 max 695788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695788 Ave neighs/atom = 173.94700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819474263077, Press = -0.205547960772285 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17492.814 -17492.814 -17643.397 -17643.397 291.31397 291.31397 43656.405 43656.405 -2051.0396 -2051.0396 79000 -17484.682 -17484.682 -17638.35 -17638.35 297.28074 297.28074 43610.44 43610.44 -294.51291 -294.51291 Loop time of 63.4283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.619 hours/ns, 15.766 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 | 62.446 | 62.446 | 62.446 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19513 | 0.19513 | 0.19513 | 0.0 | 0.31 Output | 0.00017921 | 0.00017921 | 0.00017921 | 0.0 | 0.00 Modify | 0.6845 | 0.6845 | 0.6845 | 0.0 | 1.08 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: 695428.0 ave 695428 max 695428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695428 Ave neighs/atom = 173.85700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846571621258, Press = 1.35965511851834 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17484.682 -17484.682 -17638.35 -17638.35 297.28074 297.28074 43610.44 43610.44 -294.51291 -294.51291 80000 -17491.297 -17491.297 -17642.09 -17642.09 291.71943 291.71943 43564.375 43564.375 1328.7093 1328.7093 Loop time of 63.5592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.655 hours/ns, 15.733 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 | 62.557 | 62.557 | 62.557 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19825 | 0.19825 | 0.19825 | 0.0 | 0.31 Output | 0.00017752 | 0.00017752 | 0.00017752 | 0.0 | 0.00 Modify | 0.7002 | 0.7002 | 0.7002 | 0.0 | 1.10 Other | | 0.1032 | | | 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: 695478.0 ave 695478 max 695478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695478 Ave neighs/atom = 173.86950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86379415465, Press = 0.0407032241730971 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17491.297 -17491.297 -17642.09 -17642.09 291.71943 291.71943 43564.375 43564.375 1328.7093 1328.7093 81000 -17490.081 -17490.081 -17642.455 -17642.455 294.77765 294.77765 43578.823 43578.823 876.28652 876.28652 Loop time of 64.1438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.818 hours/ns, 15.590 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.142 | 63.142 | 63.142 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19777 | 0.19777 | 0.19777 | 0.0 | 0.31 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.70055 | 0.70055 | 0.70055 | 0.0 | 1.09 Other | | 0.1038 | | | 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: 696448.0 ave 696448 max 696448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696448 Ave neighs/atom = 174.11200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884374423807, Press = -0.605182189443526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17490.081 -17490.081 -17642.455 -17642.455 294.77765 294.77765 43578.823 43578.823 876.28652 876.28652 82000 -17496.318 -17496.318 -17642.169 -17642.169 282.16057 282.16057 43604.778 43604.778 -200.30356 -200.30356 Loop time of 63.8644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.740 hours/ns, 15.658 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 | 62.868 | 62.868 | 62.868 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19692 | 0.19692 | 0.19692 | 0.0 | 0.31 Output | 0.00017669 | 0.00017669 | 0.00017669 | 0.0 | 0.00 Modify | 0.69651 | 0.69651 | 0.69651 | 0.0 | 1.09 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: 696448.0 ave 696448 max 696448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696448 Ave neighs/atom = 174.11200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865400514347, Press = -0.647841419888747 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17496.318 -17496.318 -17642.169 -17642.169 282.16057 282.16057 43604.778 43604.778 -200.30356 -200.30356 83000 -17492.108 -17492.108 -17642.113 -17642.113 290.19556 290.19556 43648.203 43648.203 -1780.5552 -1780.5552 Loop time of 63.4898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.636 hours/ns, 15.751 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 | 62.504 | 62.504 | 62.504 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19462 | 0.19462 | 0.19462 | 0.0 | 0.31 Output | 0.00017756 | 0.00017756 | 0.00017756 | 0.0 | 0.00 Modify | 0.68885 | 0.68885 | 0.68885 | 0.0 | 1.08 Other | | 0.1026 | | | 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: 696046.0 ave 696046 max 696046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696046 Ave neighs/atom = 174.01150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868542437851, Press = -0.546133022987143 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17492.108 -17492.108 -17642.113 -17642.113 290.19556 290.19556 43648.203 43648.203 -1780.5552 -1780.5552 84000 -17492.841 -17492.841 -17645.357 -17645.357 295.05315 295.05315 43642.498 43642.498 -1409.6107 -1409.6107 Loop time of 64.0235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.784 hours/ns, 15.619 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.031 | 63.031 | 63.031 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19764 | 0.19764 | 0.19764 | 0.0 | 0.31 Output | 0.00022428 | 0.00022428 | 0.00022428 | 0.0 | 0.00 Modify | 0.69141 | 0.69141 | 0.69141 | 0.0 | 1.08 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: 695088.0 ave 695088 max 695088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695088 Ave neighs/atom = 173.77200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888300907698, Press = 0.495513660681577 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17492.841 -17492.841 -17645.357 -17645.357 295.05315 295.05315 43642.498 43642.498 -1409.6107 -1409.6107 85000 -17489.221 -17489.221 -17642.924 -17642.924 297.34814 297.34814 43569.823 43569.823 1220.7094 1220.7094 Loop time of 63.8063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.724 hours/ns, 15.672 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 | 62.816 | 62.816 | 62.816 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19709 | 0.19709 | 0.19709 | 0.0 | 0.31 Output | 0.00017812 | 0.00017812 | 0.00017812 | 0.0 | 0.00 Modify | 0.69047 | 0.69047 | 0.69047 | 0.0 | 1.08 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: 695646.0 ave 695646 max 695646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695646 Ave neighs/atom = 173.91150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89031697019, Press = 0.380681722876984 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17489.221 -17489.221 -17642.924 -17642.924 297.34814 297.34814 43569.823 43569.823 1220.7094 1220.7094 86000 -17492.074 -17492.074 -17642.151 -17642.151 290.3359 290.3359 43582.318 43582.318 574.58807 574.58807 Loop time of 63.8443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.735 hours/ns, 15.663 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 | 62.845 | 62.845 | 62.845 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19784 | 0.19784 | 0.19784 | 0.0 | 0.31 Output | 0.00017895 | 0.00017895 | 0.00017895 | 0.0 | 0.00 Modify | 0.69796 | 0.69796 | 0.69796 | 0.0 | 1.09 Other | | 0.1036 | | | 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: 696328.0 ave 696328 max 696328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696328 Ave neighs/atom = 174.08200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868775894965, Press = -0.359000364182234 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17492.074 -17492.074 -17642.151 -17642.151 290.3359 290.3359 43582.318 43582.318 574.58807 574.58807 87000 -17489.657 -17489.657 -17639.689 -17639.689 290.24717 290.24717 43606.438 43606.438 -137.28089 -137.28089 Loop time of 64.4892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.914 hours/ns, 15.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.488 | 63.488 | 63.488 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19895 | 0.19895 | 0.19895 | 0.0 | 0.31 Output | 0.00017745 | 0.00017745 | 0.00017745 | 0.0 | 0.00 Modify | 0.69958 | 0.69958 | 0.69958 | 0.0 | 1.08 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: 696254.0 ave 696254 max 696254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696254 Ave neighs/atom = 174.06350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880749069749, Press = -0.423076495682633 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17489.657 -17489.657 -17639.689 -17639.689 290.24717 290.24717 43606.438 43606.438 -137.28089 -137.28089 88000 -17491.886 -17491.886 -17643.068 -17643.068 292.47211 292.47211 43630.121 43630.121 -1157.7188 -1157.7188 Loop time of 63.0846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.524 hours/ns, 15.852 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 | 62.097 | 62.097 | 62.097 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19653 | 0.19653 | 0.19653 | 0.0 | 0.31 Output | 0.00017876 | 0.00017876 | 0.00017876 | 0.0 | 0.00 Modify | 0.68838 | 0.68838 | 0.68838 | 0.0 | 1.09 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: 695624.0 ave 695624 max 695624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695624 Ave neighs/atom = 173.90600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900356606118, Press = -0.302738124390579 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17491.886 -17491.886 -17643.068 -17643.068 292.47211 292.47211 43630.121 43630.121 -1157.7188 -1157.7188 89000 -17489.537 -17489.537 -17642.218 -17642.218 295.37245 295.37245 43631.031 43631.031 -1103.9671 -1103.9671 Loop time of 63.4294 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.619 hours/ns, 15.766 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 | 62.439 | 62.439 | 62.439 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19541 | 0.19541 | 0.19541 | 0.0 | 0.31 Output | 0.0001784 | 0.0001784 | 0.0001784 | 0.0 | 0.00 Modify | 0.69251 | 0.69251 | 0.69251 | 0.0 | 1.09 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: 695380.0 ave 695380 max 695380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695380 Ave neighs/atom = 173.84500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925654213918, Press = 0.264295646668984 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17489.537 -17489.537 -17642.218 -17642.218 295.37245 295.37245 43631.031 43631.031 -1103.9671 -1103.9671 90000 -17493.255 -17493.255 -17645.34 -17645.34 294.21995 294.21995 43571.787 43571.787 1135.1044 1135.1044 Loop time of 63.1464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.541 hours/ns, 15.836 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 | 62.16 | 62.16 | 62.16 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19688 | 0.19688 | 0.19688 | 0.0 | 0.31 Output | 0.00017751 | 0.00017751 | 0.00017751 | 0.0 | 0.00 Modify | 0.68619 | 0.68619 | 0.68619 | 0.0 | 1.09 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: 695154.0 ave 695154 max 695154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695154 Ave neighs/atom = 173.78850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934128121148, Press = 0.500237991680979 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17493.255 -17493.255 -17645.34 -17645.34 294.21995 294.21995 43571.787 43571.787 1135.1044 1135.1044 91000 -17488.686 -17488.686 -17643.022 -17643.022 298.5734 298.5734 43540.753 43540.753 2365.54 2365.54 Loop time of 63.4942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.637 hours/ns, 15.749 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 | 62.503 | 62.503 | 62.503 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19756 | 0.19756 | 0.19756 | 0.0 | 0.31 Output | 0.000197 | 0.000197 | 0.000197 | 0.0 | 0.00 Modify | 0.69113 | 0.69113 | 0.69113 | 0.0 | 1.09 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: 696364.0 ave 696364 max 696364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696364 Ave neighs/atom = 174.09100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938421998376, Press = -0.19803879836822 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17488.686 -17488.686 -17643.022 -17643.022 298.5734 298.5734 43540.753 43540.753 2365.54 2365.54 92000 -17492.077 -17492.077 -17641.264 -17641.264 288.61187 288.61187 43586.711 43586.711 456.85343 456.85343 Loop time of 63.7419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.706 hours/ns, 15.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.752 | 62.752 | 62.752 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19758 | 0.19758 | 0.19758 | 0.0 | 0.31 Output | 0.00022224 | 0.00022224 | 0.00022224 | 0.0 | 0.00 Modify | 0.69006 | 0.69006 | 0.69006 | 0.0 | 1.08 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: 696514.0 ave 696514 max 696514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696514 Ave neighs/atom = 174.12850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.939278518714, Press = -0.465061658436243 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17492.077 -17492.077 -17641.264 -17641.264 288.61187 288.61187 43586.711 43586.711 456.85343 456.85343 93000 -17485.669 -17485.669 -17640.334 -17640.334 299.21096 299.21096 43620.486 43620.486 -669.86564 -669.86564 Loop time of 64.541 on 1 procs for 1000 steps with 4000 atoms Performance: 1.339 ns/day, 17.928 hours/ns, 15.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.539 | 63.539 | 63.539 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19939 | 0.19939 | 0.19939 | 0.0 | 0.31 Output | 0.00047438 | 0.00047438 | 0.00047438 | 0.0 | 0.00 Modify | 0.69942 | 0.69942 | 0.69942 | 0.0 | 1.08 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: 695812.0 ave 695812 max 695812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695812 Ave neighs/atom = 173.95300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.962533049045, Press = -0.566483956008829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17485.669 -17485.669 -17640.334 -17640.334 299.21096 299.21096 43620.486 43620.486 -669.86564 -669.86564 94000 -17493.141 -17493.141 -17645.439 -17645.439 294.63023 294.63023 43637.698 43637.698 -1260.586 -1260.586 Loop time of 63.4659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.629 hours/ns, 15.756 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 | 62.475 | 62.475 | 62.475 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19638 | 0.19638 | 0.19638 | 0.0 | 0.31 Output | 0.00026217 | 0.00026217 | 0.00026217 | 0.0 | 0.00 Modify | 0.69128 | 0.69128 | 0.69128 | 0.0 | 1.09 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: 695514.0 ave 695514 max 695514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695514 Ave neighs/atom = 173.87850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.972468507651, Press = -0.206516981857586 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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 -17493.141 -17493.141 -17645.439 -17645.439 294.63023 294.63023 43637.698 43637.698 -1260.586 -1260.586 95000 -17491.152 -17491.152 -17642.633 -17642.633 293.04984 293.04984 43616.465 43616.465 -513.40764 -513.40764 Loop time of 63.299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.583 hours/ns, 15.798 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 | 62.311 | 62.311 | 62.311 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19689 | 0.19689 | 0.19689 | 0.0 | 0.31 Output | 0.00017819 | 0.00017819 | 0.00017819 | 0.0 | 0.00 Modify | 0.68832 | 0.68832 | 0.68832 | 0.0 | 1.09 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: 695570.0 ave 695570 max 695570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695570 Ave neighs/atom = 173.89250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.979806600972, Press = 0.363564764105043 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 95000 -17491.152 -17491.152 -17642.633 -17642.633 293.04984 293.04984 43616.465 43616.465 -513.40764 -513.40764 96000 -17489.076 -17489.076 -17643.222 -17643.222 298.2054 298.2054 43539.881 43539.881 2407.9131 2407.9131 Loop time of 64.0015 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.778 hours/ns, 15.625 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.003 | 63.003 | 63.003 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19959 | 0.19959 | 0.19959 | 0.0 | 0.31 Output | 0.00017773 | 0.00017773 | 0.00017773 | 0.0 | 0.00 Modify | 0.69614 | 0.69614 | 0.69614 | 0.0 | 1.09 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: 695496.0 ave 695496 max 695496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695496 Ave neighs/atom = 173.87400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.977475198613, Press = 0.254354533508422 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 96000 -17489.076 -17489.076 -17643.222 -17643.222 298.2054 298.2054 43539.881 43539.881 2407.9131 2407.9131 97000 -17492.9 -17492.9 -17642.267 -17642.267 288.96066 288.96066 43559.409 43559.409 1543.9997 1543.9997 Loop time of 63.3431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.595 hours/ns, 15.787 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 | 62.357 | 62.357 | 62.357 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1963 | 0.1963 | 0.1963 | 0.0 | 0.31 Output | 0.00022733 | 0.00022733 | 0.00022733 | 0.0 | 0.00 Modify | 0.68708 | 0.68708 | 0.68708 | 0.0 | 1.08 Other | | 0.103 | | | 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: 696558.0 ave 696558 max 696558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696558 Ave neighs/atom = 174.13950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.987683832627, Press = -0.511240493769157 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 97000 -17492.9 -17492.9 -17642.267 -17642.267 288.96066 288.96066 43559.409 43559.409 1543.9997 1543.9997 98000 -17487.783 -17487.783 -17642.218 -17642.218 298.76463 298.76463 43603.656 43603.656 2.431012 2.431012 Loop time of 63.8656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.740 hours/ns, 15.658 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 | 62.866 | 62.866 | 62.866 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19988 | 0.19988 | 0.19988 | 0.0 | 0.31 Output | 0.00017374 | 0.00017374 | 0.00017374 | 0.0 | 0.00 Modify | 0.69624 | 0.69624 | 0.69624 | 0.0 | 1.09 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: 696464.0 ave 696464 max 696464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696464 Ave neighs/atom = 174.11600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.011503502884, Press = -0.414098232930017 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 98000 -17487.783 -17487.783 -17642.218 -17642.218 298.76463 298.76463 43603.656 43603.656 2.431012 2.431012 99000 -17488.857 -17488.857 -17642.283 -17642.283 296.81274 296.81274 43609.024 43609.024 -207.15512 -207.15512 Loop time of 63.9011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.750 hours/ns, 15.649 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 | 62.904 | 62.904 | 62.904 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19823 | 0.19823 | 0.19823 | 0.0 | 0.31 Output | 0.000274 | 0.000274 | 0.000274 | 0.0 | 0.00 Modify | 0.69557 | 0.69557 | 0.69557 | 0.0 | 1.09 Other | | 0.1034 | | | 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: 695954.0 ave 695954 max 695954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695954 Ave neighs/atom = 173.98850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.020596807981, Press = -0.323164932820519 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 99000 -17488.857 -17488.857 -17642.283 -17642.283 296.81274 296.81274 43609.024 43609.024 -207.15512 -207.15512 100000 -17493.916 -17493.916 -17645.501 -17645.501 293.25206 293.25206 43605.174 43605.174 -87.145874 -87.145874 Loop time of 63.1118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.531 hours/ns, 15.845 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 | 62.128 | 62.128 | 62.128 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19619 | 0.19619 | 0.19619 | 0.0 | 0.31 Output | 0.00017859 | 0.00017859 | 0.00017859 | 0.0 | 0.00 Modify | 0.68424 | 0.68424 | 0.68424 | 0.0 | 1.08 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: 695668.0 ave 695668 max 695668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695668 Ave neighs/atom = 173.91700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.019591059841, Press = -0.26221900123921 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 100000 -17493.916 -17493.916 -17645.501 -17645.501 293.25206 293.25206 43605.174 43605.174 -87.145874 -87.145874 101000 -17491.227 -17491.227 -17641.676 -17641.676 291.05364 291.05364 43595.073 43595.073 138.18516 138.18516 Loop time of 63.5197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.644 hours/ns, 15.743 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 | 62.528 | 62.528 | 62.528 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19779 | 0.19779 | 0.19779 | 0.0 | 0.31 Output | 0.00022409 | 0.00022409 | 0.00022409 | 0.0 | 0.00 Modify | 0.69159 | 0.69159 | 0.69159 | 0.0 | 1.09 Other | | 0.1018 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696120.0 ave 696120 max 696120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696120 Ave neighs/atom = 174.03000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.016432624104, Press = -0.232288764217698 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 101000 -17491.227 -17491.227 -17641.676 -17641.676 291.05364 291.05364 43595.073 43595.073 138.18516 138.18516 102000 -17493.126 -17493.126 -17645.005 -17645.005 293.82087 293.82087 43597.262 43597.262 334.80462 334.80462 Loop time of 62.9919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.372 ns/day, 17.498 hours/ns, 15.875 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 | 62.011 | 62.011 | 62.011 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19095 | 0.19095 | 0.19095 | 0.0 | 0.30 Output | 0.00023026 | 0.00023026 | 0.00023026 | 0.0 | 0.00 Modify | 0.68809 | 0.68809 | 0.68809 | 0.0 | 1.09 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: 695682.0 ave 695682 max 695682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695682 Ave neighs/atom = 173.92050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.992668695184, Press = -0.217110568591694 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 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 102000 -17493.126 -17493.126 -17645.005 -17645.005 293.82087 293.82087 43597.262 43597.262 334.80462 334.80462 103000 -17493.521 -17493.521 -17642.842 -17642.842 288.8725 288.8725 43606.521 43606.521 -260.21894 -260.21894 Loop time of 62.7238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.423 hours/ns, 15.943 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.747 | 61.747 | 61.747 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19224 | 0.19224 | 0.19224 | 0.0 | 0.31 Output | 0.00023086 | 0.00023086 | 0.00023086 | 0.0 | 0.00 Modify | 0.68293 | 0.68293 | 0.68293 | 0.0 | 1.09 Other | | 0.1014 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696244.0 ave 696244 max 696244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696244 Ave neighs/atom = 174.06100 Neighbor list builds = 0 Dangerous builds = 0 43601.7086534374 LAMMPS calculation completed