LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8603420 2.8603420 2.8603420 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.603420 28.603420 28.603420) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.603420 28.603420 28.603420) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23402.0495396402 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_803527979660_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8531.3038 -8531.3038 -8601.8833 -8601.8833 273.15 273.15 23402.05 23402.05 3221.3631 3221.3631 1000 -8554.4401 -8554.4401 -8621.8521 -8621.8521 260.89123 260.89123 23824.034 23824.034 -2253.6517 -2253.6517 Loop time of 32.8191 on 1 procs for 1000 steps with 2000 atoms Performance: 2.633 ns/day, 9.116 hours/ns, 30.470 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 | 32.052 | 32.052 | 32.052 | 0.0 | 97.66 Neigh | 0.1919 | 0.1919 | 0.1919 | 0.0 | 0.58 Comm | 0.13608 | 0.13608 | 0.13608 | 0.0 | 0.41 Output | 0.00020176 | 0.00020176 | 0.00020176 | 0.0 | 0.00 Modify | 0.37286 | 0.37286 | 0.37286 | 0.0 | 1.14 Other | | 0.0657 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399.00 ave 5399 max 5399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326656.0 ave 326656 max 326656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326656 Ave neighs/atom = 163.32800 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8554.4401 -8554.4401 -8621.8521 -8621.8521 260.89123 260.89123 23824.034 23824.034 -2253.6517 -2253.6517 2000 -8600.4609 -8600.4609 -8670.724 -8670.724 271.92525 271.92525 23629.586 23629.586 1902.1956 1902.1956 Loop time of 32.0006 on 1 procs for 1000 steps with 2000 atoms Performance: 2.700 ns/day, 8.889 hours/ns, 31.249 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 | 31.2 | 31.2 | 31.2 | 0.0 | 97.50 Neigh | 0.2482 | 0.2482 | 0.2482 | 0.0 | 0.78 Comm | 0.12823 | 0.12823 | 0.12823 | 0.0 | 0.40 Output | 0.00020201 | 0.00020201 | 0.00020201 | 0.0 | 0.00 Modify | 0.35871 | 0.35871 | 0.35871 | 0.0 | 1.12 Other | | 0.06494 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328222.0 ave 328222 max 328222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328222 Ave neighs/atom = 164.11100 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8600.4609 -8600.4609 -8670.724 -8670.724 271.92525 271.92525 23629.586 23629.586 1902.1956 1902.1956 3000 -8595.8772 -8595.8772 -8666.7119 -8666.7119 274.13789 274.13789 23656.679 23656.679 -258.63867 -258.63867 Loop time of 31.0014 on 1 procs for 1000 steps with 2000 atoms Performance: 2.787 ns/day, 8.611 hours/ns, 32.257 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 | 30.462 | 30.462 | 30.462 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12465 | 0.12465 | 0.12465 | 0.0 | 0.40 Output | 0.00022734 | 0.00022734 | 0.00022734 | 0.0 | 0.00 Modify | 0.34958 | 0.34958 | 0.34958 | 0.0 | 1.13 Other | | 0.06524 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407.00 ave 5407 max 5407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328414.0 ave 328414 max 328414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328414 Ave neighs/atom = 164.20700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8595.8772 -8595.8772 -8666.7119 -8666.7119 274.13789 274.13789 23656.679 23656.679 -258.63867 -258.63867 4000 -8597.8328 -8597.8328 -8668.9377 -8668.9377 275.18327 275.18327 23666.565 23666.565 -1567.3055 -1567.3055 Loop time of 31.1681 on 1 procs for 1000 steps with 2000 atoms Performance: 2.772 ns/day, 8.658 hours/ns, 32.084 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.626 | 30.626 | 30.626 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12436 | 0.12436 | 0.12436 | 0.0 | 0.40 Output | 0.0001907 | 0.0001907 | 0.0001907 | 0.0 | 0.00 Modify | 0.3518 | 0.3518 | 0.3518 | 0.0 | 1.13 Other | | 0.06567 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381.00 ave 5381 max 5381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328142.0 ave 328142 max 328142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328142 Ave neighs/atom = 164.07100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8597.8328 -8597.8328 -8668.9377 -8668.9377 275.18327 275.18327 23666.565 23666.565 -1567.3055 -1567.3055 5000 -8603.5038 -8603.5038 -8670.3843 -8670.3843 258.83456 258.83456 23646.878 23646.878 475.95601 475.95601 Loop time of 31.3213 on 1 procs for 1000 steps with 2000 atoms Performance: 2.759 ns/day, 8.700 hours/ns, 31.927 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 | 30.78 | 30.78 | 30.78 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1235 | 0.1235 | 0.1235 | 0.0 | 0.39 Output | 0.00015537 | 0.00015537 | 0.00015537 | 0.0 | 0.00 Modify | 0.35334 | 0.35334 | 0.35334 | 0.0 | 1.13 Other | | 0.06472 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393.00 ave 5393 max 5393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327346.0 ave 327346 max 327346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327346 Ave neighs/atom = 163.67300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 265.698902310159, Press = 87.7960739766593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8603.5038 -8603.5038 -8670.3843 -8670.3843 258.83456 258.83456 23646.878 23646.878 475.95601 475.95601 6000 -8597.6344 -8597.6344 -8668.977 -8668.977 276.10324 276.10324 23645.996 23645.996 879.56371 879.56371 Loop time of 31.4741 on 1 procs for 1000 steps with 2000 atoms Performance: 2.745 ns/day, 8.743 hours/ns, 31.772 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 | 30.908 | 30.908 | 30.908 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12571 | 0.12571 | 0.12571 | 0.0 | 0.40 Output | 0.00019316 | 0.00019316 | 0.00019316 | 0.0 | 0.00 Modify | 0.37448 | 0.37448 | 0.37448 | 0.0 | 1.19 Other | | 0.06532 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5397.00 ave 5397 max 5397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328118.0 ave 328118 max 328118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328118 Ave neighs/atom = 164.05900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.313209497716, Press = -39.9993394338631 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8597.6344 -8597.6344 -8668.977 -8668.977 276.10324 276.10324 23645.996 23645.996 879.56371 879.56371 7000 -8599.1249 -8599.1249 -8668.9624 -8668.9624 270.27858 270.27858 23642.109 23642.109 1183.0648 1183.0648 Loop time of 31.6861 on 1 procs for 1000 steps with 2000 atoms Performance: 2.727 ns/day, 8.802 hours/ns, 31.560 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 | 31.109 | 31.109 | 31.109 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12701 | 0.12701 | 0.12701 | 0.0 | 0.40 Output | 0.00015767 | 0.00015767 | 0.00015767 | 0.0 | 0.00 Modify | 0.38432 | 0.38432 | 0.38432 | 0.0 | 1.21 Other | | 0.06581 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401.00 ave 5401 max 5401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327846.0 ave 327846 max 327846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327846 Ave neighs/atom = 163.92300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.414893265897, Press = -26.3187971911527 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8599.1249 -8599.1249 -8668.9624 -8668.9624 270.27858 270.27858 23642.109 23642.109 1183.0648 1183.0648 8000 -8601.8931 -8601.8931 -8669.533 -8669.533 261.77342 261.77342 23626.522 23626.522 2269.1833 2269.1833 Loop time of 33.053 on 1 procs for 1000 steps with 2000 atoms Performance: 2.614 ns/day, 9.181 hours/ns, 30.254 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 | 32.446 | 32.446 | 32.446 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13261 | 0.13261 | 0.13261 | 0.0 | 0.40 Output | 0.00015451 | 0.00015451 | 0.00015451 | 0.0 | 0.00 Modify | 0.40701 | 0.40701 | 0.40701 | 0.0 | 1.23 Other | | 0.06734 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394.00 ave 5394 max 5394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327936.0 ave 327936 max 327936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327936 Ave neighs/atom = 163.96800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.620277455327, Press = -39.4530183875089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8601.8931 -8601.8931 -8669.533 -8669.533 261.77342 261.77342 23626.522 23626.522 2269.1833 2269.1833 9000 -8601.2088 -8601.2088 -8671.3037 -8671.3037 271.27477 271.27477 23645.7 23645.7 -1547.9545 -1547.9545 Loop time of 32.1003 on 1 procs for 1000 steps with 2000 atoms Performance: 2.692 ns/day, 8.917 hours/ns, 31.152 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 | 31.525 | 31.525 | 31.525 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12743 | 0.12743 | 0.12743 | 0.0 | 0.40 Output | 0.00015633 | 0.00015633 | 0.00015633 | 0.0 | 0.00 Modify | 0.38305 | 0.38305 | 0.38305 | 0.0 | 1.19 Other | | 0.0652 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328072.0 ave 328072 max 328072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328072 Ave neighs/atom = 164.03600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.620553282536, Press = -0.927827418359584 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8601.2088 -8601.2088 -8671.3037 -8671.3037 271.27477 271.27477 23645.7 23645.7 -1547.9545 -1547.9545 10000 -8599.5125 -8599.5125 -8670.7975 -8670.7975 275.88046 275.88046 23631.426 23631.426 937.88875 937.88875 Loop time of 32.2227 on 1 procs for 1000 steps with 2000 atoms Performance: 2.681 ns/day, 8.951 hours/ns, 31.034 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.633 | 31.633 | 31.633 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12983 | 0.12983 | 0.12983 | 0.0 | 0.40 Output | 0.0001876 | 0.0001876 | 0.0001876 | 0.0 | 0.00 Modify | 0.39272 | 0.39272 | 0.39272 | 0.0 | 1.22 Other | | 0.06688 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327818.0 ave 327818 max 327818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327818 Ave neighs/atom = 163.90900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.219550336536, Press = 2.15804145512253 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8599.5125 -8599.5125 -8670.7975 -8670.7975 275.88046 275.88046 23631.426 23631.426 937.88875 937.88875 11000 -8600.9754 -8600.9754 -8668.6911 -8668.6911 262.06662 262.06662 23638.937 23638.937 1068.36 1068.36 Loop time of 31.603 on 1 procs for 1000 steps with 2000 atoms Performance: 2.734 ns/day, 8.779 hours/ns, 31.643 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 | 31.036 | 31.036 | 31.036 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12501 | 0.12501 | 0.12501 | 0.0 | 0.40 Output | 0.00015618 | 0.00015618 | 0.00015618 | 0.0 | 0.00 Modify | 0.37638 | 0.37638 | 0.37638 | 0.0 | 1.19 Other | | 0.06559 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5391.00 ave 5391 max 5391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327906.0 ave 327906 max 327906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327906 Ave neighs/atom = 163.95300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.322430020312, Press = -10.7558444712772 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8600.9754 -8600.9754 -8668.6911 -8668.6911 262.06662 262.06662 23638.937 23638.937 1068.36 1068.36 12000 -8597.5791 -8597.5791 -8667.5453 -8667.5453 270.77642 270.77642 23670.982 23670.982 -1577.727 -1577.727 Loop time of 31.6208 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.784 hours/ns, 31.625 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 | 31.053 | 31.053 | 31.053 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12557 | 0.12557 | 0.12557 | 0.0 | 0.40 Output | 0.00020397 | 0.00020397 | 0.00020397 | 0.0 | 0.00 Modify | 0.37668 | 0.37668 | 0.37668 | 0.0 | 1.19 Other | | 0.06563 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5392.00 ave 5392 max 5392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327946.0 ave 327946 max 327946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327946 Ave neighs/atom = 163.97300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.190067996088, Press = -10.4176420732375 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8597.5791 -8597.5791 -8667.5453 -8667.5453 270.77642 270.77642 23670.982 23670.982 -1577.727 -1577.727 13000 -8600.7744 -8600.7744 -8669.4002 -8669.4002 265.58917 265.58917 23676.896 23676.896 -2682.1115 -2682.1115 Loop time of 31.7548 on 1 procs for 1000 steps with 2000 atoms Performance: 2.721 ns/day, 8.821 hours/ns, 31.491 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 | 31.177 | 31.177 | 31.177 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12759 | 0.12759 | 0.12759 | 0.0 | 0.40 Output | 0.00019966 | 0.00019966 | 0.00019966 | 0.0 | 0.00 Modify | 0.38427 | 0.38427 | 0.38427 | 0.0 | 1.21 Other | | 0.06579 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393.00 ave 5393 max 5393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327676.0 ave 327676 max 327676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327676 Ave neighs/atom = 163.83800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.124686296504, Press = -3.09487194422945 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8600.7744 -8600.7744 -8669.4002 -8669.4002 265.58917 265.58917 23676.896 23676.896 -2682.1115 -2682.1115 14000 -8597.0713 -8597.0713 -8669.256 -8669.256 279.36213 279.36213 23655.405 23655.405 -55.977505 -55.977505 Loop time of 31.8693 on 1 procs for 1000 steps with 2000 atoms Performance: 2.711 ns/day, 8.853 hours/ns, 31.378 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 | 31.298 | 31.298 | 31.298 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12611 | 0.12611 | 0.12611 | 0.0 | 0.40 Output | 0.00015481 | 0.00015481 | 0.00015481 | 0.0 | 0.00 Modify | 0.37982 | 0.37982 | 0.37982 | 0.0 | 1.19 Other | | 0.06508 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327446.0 ave 327446 max 327446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327446 Ave neighs/atom = 163.72300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.987390265827, Press = 1.92234761668917 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8597.0713 -8597.0713 -8669.256 -8669.256 279.36213 279.36213 23655.405 23655.405 -55.977505 -55.977505 15000 -8601.869 -8601.869 -8670.6897 -8670.6897 266.34308 266.34308 23612.532 23612.532 2645.6951 2645.6951 Loop time of 31.8666 on 1 procs for 1000 steps with 2000 atoms Performance: 2.711 ns/day, 8.852 hours/ns, 31.381 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 | 31.288 | 31.288 | 31.288 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12793 | 0.12793 | 0.12793 | 0.0 | 0.40 Output | 0.00019821 | 0.00019821 | 0.00019821 | 0.0 | 0.00 Modify | 0.3846 | 0.3846 | 0.3846 | 0.0 | 1.21 Other | | 0.06581 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381.00 ave 5381 max 5381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327578.0 ave 327578 max 327578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327578 Ave neighs/atom = 163.78900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.878767691225, Press = -2.73037435252049 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8601.869 -8601.869 -8670.6897 -8670.6897 266.34308 266.34308 23612.532 23612.532 2645.6951 2645.6951 16000 -8599.3203 -8599.3203 -8669.9222 -8669.9222 273.23671 273.23671 23602.489 23602.489 4376.2232 4376.2232 Loop time of 31.659 on 1 procs for 1000 steps with 2000 atoms Performance: 2.729 ns/day, 8.794 hours/ns, 31.587 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 | 31.09 | 31.09 | 31.09 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12596 | 0.12596 | 0.12596 | 0.0 | 0.40 Output | 0.00015774 | 0.00015774 | 0.00015774 | 0.0 | 0.00 Modify | 0.37661 | 0.37661 | 0.37661 | 0.0 | 1.19 Other | | 0.06594 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379.00 ave 5379 max 5379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328326.0 ave 328326 max 328326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328326 Ave neighs/atom = 164.16300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.942028056575, Press = -3.50166326076439 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8599.3203 -8599.3203 -8669.9222 -8669.9222 273.23671 273.23671 23602.489 23602.489 4376.2232 4376.2232 17000 -8592.7448 -8592.7448 -8665.5162 -8665.5162 281.63301 281.63301 23641.72 23641.72 1287.8489 1287.8489 Loop time of 31.3751 on 1 procs for 1000 steps with 2000 atoms Performance: 2.754 ns/day, 8.715 hours/ns, 31.872 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 | 30.813 | 30.813 | 30.813 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1247 | 0.1247 | 0.1247 | 0.0 | 0.40 Output | 0.00019998 | 0.00019998 | 0.00019998 | 0.0 | 0.00 Modify | 0.37203 | 0.37203 | 0.37203 | 0.0 | 1.19 Other | | 0.06517 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399.00 ave 5399 max 5399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328318.0 ave 328318 max 328318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328318 Ave neighs/atom = 164.15900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.119271936507, Press = 0.00457571777196241 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8592.7448 -8592.7448 -8665.5162 -8665.5162 281.63301 281.63301 23641.72 23641.72 1287.8489 1287.8489 18000 -8599.236 -8599.236 -8668.0091 -8668.0091 266.15891 266.15891 23627.582 23627.582 2552.9003 2552.9003 Loop time of 31.4459 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.735 hours/ns, 31.801 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 | 30.88 | 30.88 | 30.88 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12473 | 0.12473 | 0.12473 | 0.0 | 0.40 Output | 0.00019936 | 0.00019936 | 0.00019936 | 0.0 | 0.00 Modify | 0.37554 | 0.37554 | 0.37554 | 0.0 | 1.19 Other | | 0.06546 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393.00 ave 5393 max 5393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327802.0 ave 327802 max 327802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327802 Ave neighs/atom = 163.90100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.410591796943, Press = 3.97679899896915 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8599.236 -8599.236 -8668.0091 -8668.0091 266.15891 266.15891 23627.582 23627.582 2552.9003 2552.9003 19000 -8597.3222 -8597.3222 -8668.5295 -8668.5295 275.57935 275.57935 23630.354 23630.354 1692.5309 1692.5309 Loop time of 31.8138 on 1 procs for 1000 steps with 2000 atoms Performance: 2.716 ns/day, 8.837 hours/ns, 31.433 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 | 31.24 | 31.24 | 31.24 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12719 | 0.12719 | 0.12719 | 0.0 | 0.40 Output | 0.00015385 | 0.00015385 | 0.00015385 | 0.0 | 0.00 Modify | 0.38124 | 0.38124 | 0.38124 | 0.0 | 1.20 Other | | 0.06534 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424.00 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328014.0 ave 328014 max 328014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328014 Ave neighs/atom = 164.00700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.478886572184, Press = -2.39647842462082 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8597.3222 -8597.3222 -8668.5295 -8668.5295 275.57935 275.57935 23630.354 23630.354 1692.5309 1692.5309 20000 -8601.5996 -8601.5996 -8670.103 -8670.103 265.11547 265.11547 23635.135 23635.135 1514.2073 1514.2073 Loop time of 31.8152 on 1 procs for 1000 steps with 2000 atoms Performance: 2.716 ns/day, 8.838 hours/ns, 31.431 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 | 31.238 | 31.238 | 31.238 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1279 | 0.1279 | 0.1279 | 0.0 | 0.40 Output | 0.00015805 | 0.00015805 | 0.00015805 | 0.0 | 0.00 Modify | 0.38408 | 0.38408 | 0.38408 | 0.0 | 1.21 Other | | 0.06556 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393.00 ave 5393 max 5393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328130.0 ave 328130 max 328130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328130 Ave neighs/atom = 164.06500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.383891583068, Press = -3.74995075400473 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8601.5996 -8601.5996 -8670.103 -8670.103 265.11547 265.11547 23635.135 23635.135 1514.2073 1514.2073 21000 -8599.0421 -8599.0421 -8669.4067 -8669.4067 272.31813 272.31813 23654.638 23654.638 -1070.5739 -1070.5739 Loop time of 32.0601 on 1 procs for 1000 steps with 2000 atoms Performance: 2.695 ns/day, 8.906 hours/ns, 31.191 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 | 31.483 | 31.483 | 31.483 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.40 Output | 0.00015247 | 0.00015247 | 0.00015247 | 0.0 | 0.00 Modify | 0.38392 | 0.38392 | 0.38392 | 0.0 | 1.20 Other | | 0.06559 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379.00 ave 5379 max 5379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327994.0 ave 327994 max 327994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327994 Ave neighs/atom = 163.99700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.461029664528, Press = -1.3867817110822 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8599.0421 -8599.0421 -8669.4067 -8669.4067 272.31813 272.31813 23654.638 23654.638 -1070.5739 -1070.5739 22000 -8596.7699 -8596.7699 -8668.2326 -8668.2326 276.56776 276.56776 23636.034 23636.034 1227.0915 1227.0915 Loop time of 31.3862 on 1 procs for 1000 steps with 2000 atoms Performance: 2.753 ns/day, 8.718 hours/ns, 31.861 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 | 30.825 | 30.825 | 30.825 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12533 | 0.12533 | 0.12533 | 0.0 | 0.40 Output | 0.00015583 | 0.00015583 | 0.00015583 | 0.0 | 0.00 Modify | 0.37094 | 0.37094 | 0.37094 | 0.0 | 1.18 Other | | 0.06522 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5389.00 ave 5389 max 5389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327680.0 ave 327680 max 327680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327680 Ave neighs/atom = 163.84000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.60985892777, Press = 2.54235011445815 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8596.7699 -8596.7699 -8668.2326 -8668.2326 276.56776 276.56776 23636.034 23636.034 1227.0915 1227.0915 23000 -8598.3864 -8598.3864 -8670.2496 -8670.2496 278.11782 278.11782 23634.669 23634.669 983.87342 983.87342 Loop time of 31.3853 on 1 procs for 1000 steps with 2000 atoms Performance: 2.753 ns/day, 8.718 hours/ns, 31.862 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 | 30.822 | 30.822 | 30.822 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1252 | 0.1252 | 0.1252 | 0.0 | 0.40 Output | 0.00023946 | 0.00023946 | 0.00023946 | 0.0 | 0.00 Modify | 0.37203 | 0.37203 | 0.37203 | 0.0 | 1.19 Other | | 0.06547 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327804.0 ave 327804 max 327804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327804 Ave neighs/atom = 163.90200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.803831129572, Press = -1.76732950480258 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8598.3864 -8598.3864 -8670.2496 -8670.2496 278.11782 278.11782 23634.669 23634.669 983.87342 983.87342 24000 -8597.2076 -8597.2076 -8668.0778 -8668.0778 274.27498 274.27498 23696.665 23696.665 -3862.8791 -3862.8791 Loop time of 32.0374 on 1 procs for 1000 steps with 2000 atoms Performance: 2.697 ns/day, 8.899 hours/ns, 31.214 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 | 31.459 | 31.459 | 31.459 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12792 | 0.12792 | 0.12792 | 0.0 | 0.40 Output | 0.00015676 | 0.00015676 | 0.00015676 | 0.0 | 0.00 Modify | 0.38434 | 0.38434 | 0.38434 | 0.0 | 1.20 Other | | 0.06599 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5389.00 ave 5389 max 5389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328190.0 ave 328190 max 328190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328190 Ave neighs/atom = 164.09500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.853833202186, Press = -3.17214277904593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8597.2076 -8597.2076 -8668.0778 -8668.0778 274.27498 274.27498 23696.665 23696.665 -3862.8791 -3862.8791 25000 -8601.6726 -8601.6726 -8669.4126 -8669.4126 262.16074 262.16074 23629.246 23629.246 388.50238 388.50238 Loop time of 32.3351 on 1 procs for 1000 steps with 2000 atoms Performance: 2.672 ns/day, 8.982 hours/ns, 30.926 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 | 31.754 | 31.754 | 31.754 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12858 | 0.12858 | 0.12858 | 0.0 | 0.40 Output | 0.00019203 | 0.00019203 | 0.00019203 | 0.0 | 0.00 Modify | 0.38708 | 0.38708 | 0.38708 | 0.0 | 1.20 Other | | 0.06538 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327008.0 ave 327008 max 327008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327008 Ave neighs/atom = 163.50400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.728931931731, Press = 2.89906111398284 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8601.6726 -8601.6726 -8669.4126 -8669.4126 262.16074 262.16074 23629.246 23629.246 388.50238 388.50238 26000 -8597.9655 -8597.9655 -8666.9921 -8666.9921 267.14001 267.14001 23630.201 23630.201 2335.1415 2335.1415 Loop time of 31.7672 on 1 procs for 1000 steps with 2000 atoms Performance: 2.720 ns/day, 8.824 hours/ns, 31.479 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 | 31.198 | 31.198 | 31.198 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12617 | 0.12617 | 0.12617 | 0.0 | 0.40 Output | 0.00038593 | 0.00038593 | 0.00038593 | 0.0 | 0.00 Modify | 0.37767 | 0.37767 | 0.37767 | 0.0 | 1.19 Other | | 0.06539 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5392.00 ave 5392 max 5392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327874.0 ave 327874 max 327874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327874 Ave neighs/atom = 163.93700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.744634828101, Press = -0.372575966864528 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8597.9655 -8597.9655 -8666.9921 -8666.9921 267.14001 267.14001 23630.201 23630.201 2335.1415 2335.1415 27000 -8601.7795 -8601.7795 -8670.2613 -8670.2613 265.03175 265.03175 23619.219 23619.219 2711.3463 2711.3463 Loop time of 31.779 on 1 procs for 1000 steps with 2000 atoms Performance: 2.719 ns/day, 8.828 hours/ns, 31.467 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 | 31.204 | 31.204 | 31.204 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12721 | 0.12721 | 0.12721 | 0.0 | 0.40 Output | 0.00015893 | 0.00015893 | 0.00015893 | 0.0 | 0.00 Modify | 0.38201 | 0.38201 | 0.38201 | 0.0 | 1.20 Other | | 0.06537 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393.00 ave 5393 max 5393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328070.0 ave 328070 max 328070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328070 Ave neighs/atom = 164.03500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.673069040561, Press = -0.147057837701054 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8601.7795 -8601.7795 -8670.2613 -8670.2613 265.03175 265.03175 23619.219 23619.219 2711.3463 2711.3463 28000 -8596.801 -8596.801 -8668.7558 -8668.7558 278.47241 278.47241 23622.466 23622.466 3063.8437 3063.8437 Loop time of 31.7292 on 1 procs for 1000 steps with 2000 atoms Performance: 2.723 ns/day, 8.814 hours/ns, 31.517 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 | 31.163 | 31.163 | 31.163 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12518 | 0.12518 | 0.12518 | 0.0 | 0.39 Output | 0.00015938 | 0.00015938 | 0.00015938 | 0.0 | 0.00 Modify | 0.37532 | 0.37532 | 0.37532 | 0.0 | 1.18 Other | | 0.06511 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399.00 ave 5399 max 5399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328254.0 ave 328254 max 328254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328254 Ave neighs/atom = 164.12700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.66496994104, Press = -5.01012924155787 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8596.801 -8596.801 -8668.7558 -8668.7558 278.47241 278.47241 23622.466 23622.466 3063.8437 3063.8437 29000 -8600.3058 -8600.3058 -8667.5085 -8667.5085 260.08158 260.08158 23670.756 23670.756 -1052.2628 -1052.2628 Loop time of 31.8103 on 1 procs for 1000 steps with 2000 atoms Performance: 2.716 ns/day, 8.836 hours/ns, 31.436 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 | 31.239 | 31.239 | 31.239 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12659 | 0.12659 | 0.12659 | 0.0 | 0.40 Output | 0.00019352 | 0.00019352 | 0.00019352 | 0.0 | 0.00 Modify | 0.37966 | 0.37966 | 0.37966 | 0.0 | 1.19 Other | | 0.0649 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390.00 ave 5390 max 5390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328126.0 ave 328126 max 328126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328126 Ave neighs/atom = 164.06300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.683363343895, Press = -2.81487674506817 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8600.3058 -8600.3058 -8667.5085 -8667.5085 260.08158 260.08158 23670.756 23670.756 -1052.2628 -1052.2628 30000 -8595.4319 -8595.4319 -8668.553 -8668.553 282.98639 282.98639 23662.486 23662.486 -2340.6742 -2340.6742 Loop time of 31.4379 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.733 hours/ns, 31.809 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 | 30.87 | 30.87 | 30.87 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12598 | 0.12598 | 0.12598 | 0.0 | 0.40 Output | 0.00019713 | 0.00019713 | 0.00019713 | 0.0 | 0.00 Modify | 0.37589 | 0.37589 | 0.37589 | 0.0 | 1.20 Other | | 0.06558 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5389.00 ave 5389 max 5389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327472.0 ave 327472 max 327472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327472 Ave neighs/atom = 163.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.768271496387, Press = -0.355586624410153 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8595.4319 -8595.4319 -8668.553 -8668.553 282.98639 282.98639 23662.486 23662.486 -2340.6742 -2340.6742 31000 -8599.1719 -8599.1719 -8669.8554 -8669.8554 273.55246 273.55246 23642.717 23642.717 812.15891 812.15891 Loop time of 32.1614 on 1 procs for 1000 steps with 2000 atoms Performance: 2.686 ns/day, 8.934 hours/ns, 31.093 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 | 31.582 | 31.582 | 31.582 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12714 | 0.12714 | 0.12714 | 0.0 | 0.40 Output | 0.00015572 | 0.00015572 | 0.00015572 | 0.0 | 0.00 Modify | 0.38662 | 0.38662 | 0.38662 | 0.0 | 1.20 Other | | 0.06575 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327604.0 ave 327604 max 327604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327604 Ave neighs/atom = 163.80200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.776539071233, Press = 0.0774180316733335 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8599.1719 -8599.1719 -8669.8554 -8669.8554 273.55246 273.55246 23642.717 23642.717 812.15891 812.15891 32000 -8603.448 -8603.448 -8670.5779 -8670.5779 259.7995 259.7995 23632.066 23632.066 -131.20813 -131.20813 Loop time of 31.177 on 1 procs for 1000 steps with 2000 atoms Performance: 2.771 ns/day, 8.660 hours/ns, 32.075 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 | 30.615 | 30.615 | 30.615 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12429 | 0.12429 | 0.12429 | 0.0 | 0.40 Output | 0.00015609 | 0.00015609 | 0.00015609 | 0.0 | 0.00 Modify | 0.3727 | 0.3727 | 0.3727 | 0.0 | 1.20 Other | | 0.06538 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327560.0 ave 327560 max 327560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327560 Ave neighs/atom = 163.78000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.790098334748, Press = -1.02897852995012 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8603.448 -8603.448 -8670.5779 -8670.5779 259.7995 259.7995 23632.066 23632.066 -131.20813 -131.20813 33000 -8597.895 -8597.895 -8669.4829 -8669.4829 277.05285 277.05285 23644.58 23644.58 365.81232 365.81232 Loop time of 31.4459 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.735 hours/ns, 31.801 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 | 30.884 | 30.884 | 30.884 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12468 | 0.12468 | 0.12468 | 0.0 | 0.40 Output | 0.00015513 | 0.00015513 | 0.00015513 | 0.0 | 0.00 Modify | 0.37261 | 0.37261 | 0.37261 | 0.0 | 1.18 Other | | 0.06494 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328018.0 ave 328018 max 328018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328018 Ave neighs/atom = 164.00900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.737380085041, Press = -0.49309828165244 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8597.895 -8597.895 -8669.4829 -8669.4829 277.05285 277.05285 23644.58 23644.58 365.81232 365.81232 34000 -8598.7804 -8598.7804 -8669.8197 -8669.8197 274.92947 274.92947 23610.747 23610.747 3483.4336 3483.4336 Loop time of 32.0589 on 1 procs for 1000 steps with 2000 atoms Performance: 2.695 ns/day, 8.905 hours/ns, 31.193 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 | 31.471 | 31.471 | 31.471 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12828 | 0.12828 | 0.12828 | 0.0 | 0.40 Output | 0.00015614 | 0.00015614 | 0.00015614 | 0.0 | 0.00 Modify | 0.39253 | 0.39253 | 0.39253 | 0.0 | 1.22 Other | | 0.06646 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327630.0 ave 327630 max 327630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327630 Ave neighs/atom = 163.81500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.740411486948, Press = -0.0813744140397378 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8598.7804 -8598.7804 -8669.8197 -8669.8197 274.92947 274.92947 23610.747 23610.747 3483.4336 3483.4336 35000 -8596.3168 -8596.3168 -8668.9711 -8668.9711 281.17996 281.17996 23649.746 23649.746 -237.67749 -237.67749 Loop time of 31.6279 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.786 hours/ns, 31.618 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 | 31.047 | 31.047 | 31.047 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1266 | 0.1266 | 0.1266 | 0.0 | 0.40 Output | 0.00015485 | 0.00015485 | 0.00015485 | 0.0 | 0.00 Modify | 0.38852 | 0.38852 | 0.38852 | 0.0 | 1.23 Other | | 0.06535 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402.00 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328458.0 ave 328458 max 328458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328458 Ave neighs/atom = 164.22900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.782092952544, Press = -3.5289095117939 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8596.3168 -8596.3168 -8668.9711 -8668.9711 281.17996 281.17996 23649.746 23649.746 -237.67749 -237.67749 36000 -8599.1241 -8599.1241 -8669.5862 -8669.5862 272.69548 272.69548 23673.681 23673.681 -2498.2669 -2498.2669 Loop time of 31.0241 on 1 procs for 1000 steps with 2000 atoms Performance: 2.785 ns/day, 8.618 hours/ns, 32.233 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 | 30.469 | 30.469 | 30.469 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12317 | 0.12317 | 0.12317 | 0.0 | 0.40 Output | 0.00015946 | 0.00015946 | 0.00015946 | 0.0 | 0.00 Modify | 0.36619 | 0.36619 | 0.36619 | 0.0 | 1.18 Other | | 0.0655 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5368.00 ave 5368 max 5368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327630.0 ave 327630 max 327630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327630 Ave neighs/atom = 163.81500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.821997371371, Press = -0.0474776798488189 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8599.1241 -8599.1241 -8669.5862 -8669.5862 272.69548 272.69548 23673.681 23673.681 -2498.2669 -2498.2669 37000 -8595.5673 -8595.5673 -8666.416 -8666.416 274.19172 274.19172 23658.521 23658.521 -1074.8725 -1074.8725 Loop time of 31.8156 on 1 procs for 1000 steps with 2000 atoms Performance: 2.716 ns/day, 8.838 hours/ns, 31.431 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 | 31.243 | 31.243 | 31.243 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12645 | 0.12645 | 0.12645 | 0.0 | 0.40 Output | 0.00015705 | 0.00015705 | 0.00015705 | 0.0 | 0.00 Modify | 0.3804 | 0.3804 | 0.3804 | 0.0 | 1.20 Other | | 0.06519 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390.00 ave 5390 max 5390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327196.0 ave 327196 max 327196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327196 Ave neighs/atom = 163.59800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880381205558, Press = 0.98320053429175 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8595.5673 -8595.5673 -8666.416 -8666.416 274.19172 274.19172 23658.521 23658.521 -1074.8725 -1074.8725 38000 -8600.3571 -8600.3571 -8670.7463 -8670.7463 272.41335 272.41335 23627.395 23627.395 2149.5096 2149.5096 Loop time of 31.7009 on 1 procs for 1000 steps with 2000 atoms Performance: 2.725 ns/day, 8.806 hours/ns, 31.545 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 | 31.126 | 31.126 | 31.126 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.40 Output | 0.00015655 | 0.00015655 | 0.00015655 | 0.0 | 0.00 Modify | 0.38106 | 0.38106 | 0.38106 | 0.0 | 1.20 Other | | 0.06558 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327660.0 ave 327660 max 327660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327660 Ave neighs/atom = 163.83000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899041551526, Press = -0.951470162231402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8600.3571 -8600.3571 -8670.7463 -8670.7463 272.41335 272.41335 23627.395 23627.395 2149.5096 2149.5096 39000 -8597.8031 -8597.8031 -8669.147 -8669.147 276.10825 276.10825 23661.032 23661.032 -983.04661 -983.04661 Loop time of 30.9264 on 1 procs for 1000 steps with 2000 atoms Performance: 2.794 ns/day, 8.591 hours/ns, 32.335 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 | 30.373 | 30.373 | 30.373 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12319 | 0.12319 | 0.12319 | 0.0 | 0.40 Output | 0.00020215 | 0.00020215 | 0.00020215 | 0.0 | 0.00 Modify | 0.3653 | 0.3653 | 0.3653 | 0.0 | 1.18 Other | | 0.06492 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407.00 ave 5407 max 5407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327934.0 ave 327934 max 327934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327934 Ave neighs/atom = 163.96700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896129205019, Press = -2.52323721406356 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8597.8031 -8597.8031 -8669.147 -8669.147 276.10825 276.10825 23661.032 23661.032 -983.04661 -983.04661 40000 -8601.1536 -8601.1536 -8669.7338 -8669.7338 265.4127 265.4127 23661.765 23661.765 -2879.7845 -2879.7845 Loop time of 31.9938 on 1 procs for 1000 steps with 2000 atoms Performance: 2.701 ns/day, 8.887 hours/ns, 31.256 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 | 31.415 | 31.415 | 31.415 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12743 | 0.12743 | 0.12743 | 0.0 | 0.40 Output | 0.00019289 | 0.00019289 | 0.00019289 | 0.0 | 0.00 Modify | 0.3854 | 0.3854 | 0.3854 | 0.0 | 1.20 Other | | 0.06544 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394.00 ave 5394 max 5394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327430.0 ave 327430 max 327430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327430 Ave neighs/atom = 163.71500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.816177913337, Press = -1.15433284739328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8601.1536 -8601.1536 -8669.7338 -8669.7338 265.4127 265.4127 23661.765 23661.765 -2879.7845 -2879.7845 41000 -8596.0286 -8596.0286 -8667.3176 -8667.3176 275.89583 275.89583 23668.072 23668.072 -808.08418 -808.08418 Loop time of 31.3718 on 1 procs for 1000 steps with 2000 atoms Performance: 2.754 ns/day, 8.714 hours/ns, 31.876 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 | 30.8 | 30.8 | 30.8 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12629 | 0.12629 | 0.12629 | 0.0 | 0.40 Output | 0.00015728 | 0.00015728 | 0.00015728 | 0.0 | 0.00 Modify | 0.37915 | 0.37915 | 0.37915 | 0.0 | 1.21 Other | | 0.06575 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410.00 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327538.0 ave 327538 max 327538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327538 Ave neighs/atom = 163.76900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.818104058229, Press = 2.59168222039849 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8596.0286 -8596.0286 -8667.3176 -8667.3176 275.89583 275.89583 23668.072 23668.072 -808.08418 -808.08418 42000 -8600.3987 -8600.3987 -8669.9085 -8669.9085 269.01032 269.01032 23597.315 23597.315 4901.102 4901.102 Loop time of 31.4526 on 1 procs for 1000 steps with 2000 atoms Performance: 2.747 ns/day, 8.737 hours/ns, 31.794 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 | 30.886 | 30.886 | 30.886 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12527 | 0.12527 | 0.12527 | 0.0 | 0.40 Output | 0.00015908 | 0.00015908 | 0.00015908 | 0.0 | 0.00 Modify | 0.37543 | 0.37543 | 0.37543 | 0.0 | 1.19 Other | | 0.06568 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5396.00 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327504.0 ave 327504 max 327504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327504 Ave neighs/atom = 163.75200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857299565535, Press = 0.955521780692319 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8600.3987 -8600.3987 -8669.9085 -8669.9085 269.01032 269.01032 23597.315 23597.315 4901.102 4901.102 43000 -8596.8778 -8596.8778 -8668.434 -8668.434 276.92968 276.92968 23630.925 23630.925 1706.6817 1706.6817 Loop time of 31.8759 on 1 procs for 1000 steps with 2000 atoms Performance: 2.711 ns/day, 8.854 hours/ns, 31.372 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 | 31.295 | 31.295 | 31.295 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12836 | 0.12836 | 0.12836 | 0.0 | 0.40 Output | 0.00021319 | 0.00021319 | 0.00021319 | 0.0 | 0.00 Modify | 0.38651 | 0.38651 | 0.38651 | 0.0 | 1.21 Other | | 0.06563 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328490.0 ave 328490 max 328490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328490 Ave neighs/atom = 164.24500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.908720487383, Press = -2.26186531639682 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8596.8778 -8596.8778 -8668.434 -8668.434 276.92968 276.92968 23630.925 23630.925 1706.6817 1706.6817 44000 -8596.8628 -8596.8628 -8669.2854 -8669.2854 280.28311 280.28311 23682.334 23682.334 -3380.4277 -3380.4277 Loop time of 31.7334 on 1 procs for 1000 steps with 2000 atoms Performance: 2.723 ns/day, 8.815 hours/ns, 31.513 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 | 31.165 | 31.165 | 31.165 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12628 | 0.12628 | 0.12628 | 0.0 | 0.40 Output | 0.00015798 | 0.00015798 | 0.00015798 | 0.0 | 0.00 Modify | 0.37619 | 0.37619 | 0.37619 | 0.0 | 1.19 Other | | 0.06548 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393.00 ave 5393 max 5393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327912.0 ave 327912 max 327912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327912 Ave neighs/atom = 163.95600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.922418918009, Press = -0.212143114101334 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8596.8628 -8596.8628 -8669.2854 -8669.2854 280.28311 280.28311 23682.334 23682.334 -3380.4277 -3380.4277 45000 -8602.372 -8602.372 -8670.7396 -8670.7396 264.58951 264.58951 23647.276 23647.276 -726.42952 -726.42952 Loop time of 31.1277 on 1 procs for 1000 steps with 2000 atoms Performance: 2.776 ns/day, 8.647 hours/ns, 32.126 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 | 30.57 | 30.57 | 30.57 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1249 | 0.1249 | 0.1249 | 0.0 | 0.40 Output | 0.00015561 | 0.00015561 | 0.00015561 | 0.0 | 0.00 Modify | 0.36813 | 0.36813 | 0.36813 | 0.0 | 1.18 Other | | 0.06481 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5389.00 ave 5389 max 5389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327044.0 ave 327044 max 327044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327044 Ave neighs/atom = 163.52200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895427261882, Press = 1.16490938052759 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8602.372 -8602.372 -8670.7396 -8670.7396 264.58951 264.58951 23647.276 23647.276 -726.42952 -726.42952 46000 -8599.0579 -8599.0579 -8671.4249 -8671.4249 280.06756 280.06756 23650.774 23650.774 -763.89396 -763.89396 Loop time of 31.7659 on 1 procs for 1000 steps with 2000 atoms Performance: 2.720 ns/day, 8.824 hours/ns, 31.480 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 | 31.19 | 31.19 | 31.19 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12649 | 0.12649 | 0.12649 | 0.0 | 0.40 Output | 0.00019866 | 0.00019866 | 0.00019866 | 0.0 | 0.00 Modify | 0.38362 | 0.38362 | 0.38362 | 0.0 | 1.21 Other | | 0.06602 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327730.0 ave 327730 max 327730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327730 Ave neighs/atom = 163.86500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.863386060546, Press = 0.618132875303202 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8599.0579 -8599.0579 -8671.4249 -8671.4249 280.06756 280.06756 23650.774 23650.774 -763.89396 -763.89396 47000 -8596.838 -8596.838 -8667.8316 -8667.8316 274.75276 274.75276 23641.777 23641.777 1094.2103 1094.2103 Loop time of 31.3361 on 1 procs for 1000 steps with 2000 atoms Performance: 2.757 ns/day, 8.704 hours/ns, 31.912 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 | 30.771 | 30.771 | 30.771 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1249 | 0.1249 | 0.1249 | 0.0 | 0.40 Output | 0.00015734 | 0.00015734 | 0.00015734 | 0.0 | 0.00 Modify | 0.3747 | 0.3747 | 0.3747 | 0.0 | 1.20 Other | | 0.06553 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327840.0 ave 327840 max 327840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327840 Ave neighs/atom = 163.92000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.862835351952, Press = 1.14691200856837 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8596.838 -8596.838 -8667.8316 -8667.8316 274.75276 274.75276 23641.777 23641.777 1094.2103 1094.2103 48000 -8598.6057 -8598.6057 -8670.2154 -8670.2154 277.13665 277.13665 23636.72 23636.72 1622.4223 1622.4223 Loop time of 31.5407 on 1 procs for 1000 steps with 2000 atoms Performance: 2.739 ns/day, 8.761 hours/ns, 31.705 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 | 30.97 | 30.97 | 30.97 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12624 | 0.12624 | 0.12624 | 0.0 | 0.40 Output | 0.00015613 | 0.00015613 | 0.00015613 | 0.0 | 0.00 Modify | 0.37837 | 0.37837 | 0.37837 | 0.0 | 1.20 Other | | 0.0659 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5391.00 ave 5391 max 5391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327922.0 ave 327922 max 327922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327922 Ave neighs/atom = 163.96100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.920837180147, Press = 0.17385178085096 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8598.6057 -8598.6057 -8670.2154 -8670.2154 277.13665 277.13665 23636.72 23636.72 1622.4223 1622.4223 49000 -8595.069 -8595.069 -8666.9251 -8666.9251 278.09034 278.09034 23633.28 23633.28 2642.9444 2642.9444 Loop time of 31.3281 on 1 procs for 1000 steps with 2000 atoms Performance: 2.758 ns/day, 8.702 hours/ns, 31.920 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 | 30.767 | 30.767 | 30.767 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12457 | 0.12457 | 0.12457 | 0.0 | 0.40 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.371 | 0.371 | 0.371 | 0.0 | 1.18 Other | | 0.06502 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388.00 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327858.0 ave 327858 max 327858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327858 Ave neighs/atom = 163.92900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.947535309753, Press = -0.670103274375194 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8595.069 -8595.069 -8666.9251 -8666.9251 278.09034 278.09034 23633.28 23633.28 2642.9444 2642.9444 50000 -8599.0689 -8599.0689 -8669.225 -8669.225 271.51123 271.51123 23641 23641 747.36325 747.36325 Loop time of 32.2983 on 1 procs for 1000 steps with 2000 atoms Performance: 2.675 ns/day, 8.972 hours/ns, 30.961 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 | 31.704 | 31.704 | 31.704 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13103 | 0.13103 | 0.13103 | 0.0 | 0.41 Output | 0.00015523 | 0.00015523 | 0.00015523 | 0.0 | 0.00 Modify | 0.39665 | 0.39665 | 0.39665 | 0.0 | 1.23 Other | | 0.06632 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327926.0 ave 327926 max 327926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327926 Ave neighs/atom = 163.96300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.978331579548, Press = -1.62363630809953 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8599.0689 -8599.0689 -8669.225 -8669.225 271.51123 271.51123 23641 23641 747.36325 747.36325 51000 -8596.7115 -8596.7115 -8666.0898 -8666.0898 268.50128 268.50128 23663.07 23663.07 -1682.7694 -1682.7694 Loop time of 31.5348 on 1 procs for 1000 steps with 2000 atoms Performance: 2.740 ns/day, 8.760 hours/ns, 31.711 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 | 30.97 | 30.97 | 30.97 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12574 | 0.12574 | 0.12574 | 0.0 | 0.40 Output | 0.00015146 | 0.00015146 | 0.00015146 | 0.0 | 0.00 Modify | 0.37413 | 0.37413 | 0.37413 | 0.0 | 1.19 Other | | 0.06526 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388.00 ave 5388 max 5388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327630.0 ave 327630 max 327630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327630 Ave neighs/atom = 163.81500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.01396834499, Press = -0.882491872468843 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8596.7115 -8596.7115 -8666.0898 -8666.0898 268.50128 268.50128 23663.07 23663.07 -1682.7694 -1682.7694 52000 -8598.7953 -8598.7953 -8669.3242 -8669.3242 272.95435 272.95435 23659.822 23659.822 -1824.5022 -1824.5022 Loop time of 30.7146 on 1 procs for 1000 steps with 2000 atoms Performance: 2.813 ns/day, 8.532 hours/ns, 32.558 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 | 30.162 | 30.162 | 30.162 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12246 | 0.12246 | 0.12246 | 0.0 | 0.40 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.36444 | 0.36444 | 0.36444 | 0.0 | 1.19 Other | | 0.066 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327572.0 ave 327572 max 327572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327572 Ave neighs/atom = 163.78600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.015768965782, Press = 0.246153808577489 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8598.7953 -8598.7953 -8669.3242 -8669.3242 272.95435 272.95435 23659.822 23659.822 -1824.5022 -1824.5022 53000 -8596.8629 -8596.8629 -8668.8154 -8668.8154 278.46358 278.46358 23636.592 23636.592 1730.8317 1730.8317 Loop time of 31.5741 on 1 procs for 1000 steps with 2000 atoms Performance: 2.736 ns/day, 8.771 hours/ns, 31.671 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 | 31.001 | 31.001 | 31.001 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12594 | 0.12594 | 0.12594 | 0.0 | 0.40 Output | 0.00015625 | 0.00015625 | 0.00015625 | 0.0 | 0.00 Modify | 0.38001 | 0.38001 | 0.38001 | 0.0 | 1.20 Other | | 0.06666 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5363.00 ave 5363 max 5363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327638.0 ave 327638 max 327638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327638 Ave neighs/atom = 163.81900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.038649826013, Press = 0.51625861765182 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8596.8629 -8596.8629 -8668.8154 -8668.8154 278.46358 278.46358 23636.592 23636.592 1730.8317 1730.8317 54000 -8598.5038 -8598.5038 -8668.5809 -8668.5809 271.2053 271.2053 23630.037 23630.037 1654.1638 1654.1638 Loop time of 31.3726 on 1 procs for 1000 steps with 2000 atoms Performance: 2.754 ns/day, 8.715 hours/ns, 31.875 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 | 30.807 | 30.807 | 30.807 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12498 | 0.12498 | 0.12498 | 0.0 | 0.40 Output | 0.00015699 | 0.00015699 | 0.00015699 | 0.0 | 0.00 Modify | 0.37437 | 0.37437 | 0.37437 | 0.0 | 1.19 Other | | 0.0663 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5383.00 ave 5383 max 5383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327908.0 ave 327908 max 327908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327908 Ave neighs/atom = 163.95400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.036557216281, Press = -1.33064400559228 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8598.5038 -8598.5038 -8668.5809 -8668.5809 271.2053 271.2053 23630.037 23630.037 1654.1638 1654.1638 55000 -8597.3552 -8597.3552 -8669.2046 -8669.2046 278.06455 278.06455 23674.641 23674.641 -2939.3195 -2939.3195 Loop time of 31.832 on 1 procs for 1000 steps with 2000 atoms Performance: 2.714 ns/day, 8.842 hours/ns, 31.415 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 | 31.256 | 31.256 | 31.256 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12721 | 0.12721 | 0.12721 | 0.0 | 0.40 Output | 0.00019833 | 0.00019833 | 0.00019833 | 0.0 | 0.00 Modify | 0.38299 | 0.38299 | 0.38299 | 0.0 | 1.20 Other | | 0.0655 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5397.00 ave 5397 max 5397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327900.0 ave 327900 max 327900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327900 Ave neighs/atom = 163.43500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.682882103923, Press = 0.0314999902142796 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8578.472 -8578.472 -8658.2474 -8658.2474 308.73894 308.73894 23672.753 23672.753 -2032.737 -2032.737 56000 -8573.8128 -8573.8128 -8657.2232 -8657.2232 322.80692 322.80692 23654.546 23654.546 803.46631 803.46631 Loop time of 31.9395 on 1 procs for 1000 steps with 2000 atoms Performance: 2.705 ns/day, 8.872 hours/ns, 31.309 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 | 31.36 | 31.36 | 31.36 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12831 | 0.12831 | 0.12831 | 0.0 | 0.40 Output | 0.0001579 | 0.0001579 | 0.0001579 | 0.0 | 0.00 Modify | 0.38511 | 0.38511 | 0.38511 | 0.0 | 1.21 Other | | 0.06569 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326862.0 ave 326862 max 326862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326862 Ave neighs/atom = 163.43100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.726181232592, Press = -1.59880436663665 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8573.8128 -8573.8128 -8657.2232 -8657.2232 322.80692 322.80692 23654.546 23654.546 803.46631 803.46631 57000 -8578.6775 -8578.6775 -8660.8056 -8660.8056 317.84428 317.84428 23669.861 23669.861 424.36087 424.36087 Loop time of 31.7488 on 1 procs for 1000 steps with 2000 atoms Performance: 2.721 ns/day, 8.819 hours/ns, 31.497 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 | 31.172 | 31.172 | 31.172 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 0.40 Output | 0.0001548 | 0.0001548 | 0.0001548 | 0.0 | 0.00 Modify | 0.38448 | 0.38448 | 0.38448 | 0.0 | 1.21 Other | | 0.06586 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327186.0 ave 327186 max 327186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327186 Ave neighs/atom = 163.59300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.739245681034, Press = -1.69635652006945 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8578.6775 -8578.6775 -8660.8056 -8660.8056 317.84428 317.84428 23669.861 23669.861 424.36087 424.36087 58000 -8578.9675 -8578.9675 -8657.8198 -8657.8198 305.16654 305.16654 23673.093 23673.093 98.193601 98.193601 Loop time of 30.8767 on 1 procs for 1000 steps with 2000 atoms Performance: 2.798 ns/day, 8.577 hours/ns, 32.387 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 | 30.318 | 30.318 | 30.318 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12367 | 0.12367 | 0.12367 | 0.0 | 0.40 Output | 0.00019683 | 0.00019683 | 0.00019683 | 0.0 | 0.00 Modify | 0.36911 | 0.36911 | 0.36911 | 0.0 | 1.20 Other | | 0.06556 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371.00 ave 5371 max 5371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327434.0 ave 327434 max 327434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327434 Ave neighs/atom = 163.71700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.801859764885, Press = -0.723279845655575 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8578.9675 -8578.9675 -8657.8198 -8657.8198 305.16654 305.16654 23673.093 23673.093 98.193601 98.193601 59000 -8576.9473 -8576.9473 -8658.884 -8658.884 317.10354 317.10354 23688.285 23688.285 -1057.3853 -1057.3853 Loop time of 31.4395 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.733 hours/ns, 31.807 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 | 30.868 | 30.868 | 30.868 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12593 | 0.12593 | 0.12593 | 0.0 | 0.40 Output | 0.00016307 | 0.00016307 | 0.00016307 | 0.0 | 0.00 Modify | 0.37897 | 0.37897 | 0.37897 | 0.0 | 1.21 Other | | 0.06622 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376.00 ave 5376 max 5376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327574.0 ave 327574 max 327574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327574 Ave neighs/atom = 163.78700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.804271965069, Press = -2.74776499230907 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8576.9473 -8576.9473 -8658.884 -8658.884 317.10354 317.10354 23688.285 23688.285 -1057.3853 -1057.3853 60000 -8578.8236 -8578.8236 -8657.2829 -8657.2829 303.64563 303.64563 23648.175 23648.175 2650.3564 2650.3564 Loop time of 30.6819 on 1 procs for 1000 steps with 2000 atoms Performance: 2.816 ns/day, 8.523 hours/ns, 32.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.126 | 30.126 | 30.126 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12353 | 0.12353 | 0.12353 | 0.0 | 0.40 Output | 0.00015728 | 0.00015728 | 0.00015728 | 0.0 | 0.00 Modify | 0.36714 | 0.36714 | 0.36714 | 0.0 | 1.20 Other | | 0.06547 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366.00 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326948.0 ave 326948 max 326948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326948 Ave neighs/atom = 163.47400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838930905297, Press = 0.192207055071504 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8578.8236 -8578.8236 -8657.2829 -8657.2829 303.64563 303.64563 23648.175 23648.175 2650.3564 2650.3564 61000 -8577.2821 -8577.2821 -8657.5078 -8657.5078 310.48172 310.48172 23705.611 23705.611 -2192.9913 -2192.9913 Loop time of 31.7217 on 1 procs for 1000 steps with 2000 atoms Performance: 2.724 ns/day, 8.812 hours/ns, 31.524 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 | 31.14 | 31.14 | 31.14 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 0.40 Output | 0.00015494 | 0.00015494 | 0.00015494 | 0.0 | 0.00 Modify | 0.38774 | 0.38774 | 0.38774 | 0.0 | 1.22 Other | | 0.06577 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327844.0 ave 327844 max 327844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327844 Ave neighs/atom = 163.92200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900426008847, Press = -1.58363328300061 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8577.2821 -8577.2821 -8657.5078 -8657.5078 310.48172 310.48172 23705.611 23705.611 -2192.9913 -2192.9913 62000 -8577.6099 -8577.6099 -8660.9092 -8660.9092 322.37698 322.37698 23661.715 23661.715 926.53889 926.53889 Loop time of 30.728 on 1 procs for 1000 steps with 2000 atoms Performance: 2.812 ns/day, 8.536 hours/ns, 32.544 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 | 30.169 | 30.169 | 30.169 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12366 | 0.12366 | 0.12366 | 0.0 | 0.40 Output | 0.00015589 | 0.00015589 | 0.00015589 | 0.0 | 0.00 Modify | 0.36949 | 0.36949 | 0.36949 | 0.0 | 1.20 Other | | 0.06521 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376.00 ave 5376 max 5376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327026.0 ave 327026 max 327026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327026 Ave neighs/atom = 163.51300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910775946239, Press = -1.37045765105027 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8577.6099 -8577.6099 -8660.9092 -8660.9092 322.37698 322.37698 23661.715 23661.715 926.53889 926.53889 63000 -8582.5346 -8582.5346 -8662.1889 -8662.1889 308.27049 308.27049 23638.86 23638.86 2566.8396 2566.8396 Loop time of 31.2122 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.670 hours/ns, 32.039 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 | 30.643 | 30.643 | 30.643 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12584 | 0.12584 | 0.12584 | 0.0 | 0.40 Output | 0.00015166 | 0.00015166 | 0.00015166 | 0.0 | 0.00 Modify | 0.3775 | 0.3775 | 0.3775 | 0.0 | 1.21 Other | | 0.06572 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327466.0 ave 327466 max 327466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327466 Ave neighs/atom = 163.73300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88758070394, Press = 0.0475170168963198 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8582.5346 -8582.5346 -8662.1889 -8662.1889 308.27049 308.27049 23638.86 23638.86 2566.8396 2566.8396 64000 -8577.8843 -8577.8843 -8659.0789 -8659.0789 314.23187 314.23187 23681.667 23681.667 -1112.4339 -1112.4339 Loop time of 31.0714 on 1 procs for 1000 steps with 2000 atoms Performance: 2.781 ns/day, 8.631 hours/ns, 32.184 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 | 30.51 | 30.51 | 30.51 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12409 | 0.12409 | 0.12409 | 0.0 | 0.40 Output | 0.00015395 | 0.00015395 | 0.00015395 | 0.0 | 0.00 Modify | 0.37249 | 0.37249 | 0.37249 | 0.0 | 1.20 Other | | 0.06518 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379.00 ave 5379 max 5379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327792.0 ave 327792 max 327792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327792 Ave neighs/atom = 163.89600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88230642432, Press = -0.301386661969297 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8577.8843 -8577.8843 -8659.0789 -8659.0789 314.23187 314.23187 23681.667 23681.667 -1112.4339 -1112.4339 65000 -8577.6142 -8577.6142 -8658.4436 -8658.4436 312.81819 312.81819 23687.743 23687.743 -1828.2232 -1828.2232 Loop time of 30.8975 on 1 procs for 1000 steps with 2000 atoms Performance: 2.796 ns/day, 8.583 hours/ns, 32.365 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 | 30.338 | 30.338 | 30.338 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12416 | 0.12416 | 0.12416 | 0.0 | 0.40 Output | 0.00020716 | 0.00020716 | 0.00020716 | 0.0 | 0.00 Modify | 0.36985 | 0.36985 | 0.36985 | 0.0 | 1.20 Other | | 0.06531 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327076.0 ave 327076 max 327076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327076 Ave neighs/atom = 163.53800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.86627300393, Press = -1.00932268083897 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8577.6142 -8577.6142 -8658.4436 -8658.4436 312.81819 312.81819 23687.743 23687.743 -1828.2232 -1828.2232 66000 -8579.4333 -8579.4333 -8659.8884 -8659.8884 311.36931 311.36931 23669.992 23669.992 483.22387 483.22387 Loop time of 31.9101 on 1 procs for 1000 steps with 2000 atoms Performance: 2.708 ns/day, 8.864 hours/ns, 31.338 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 | 31.331 | 31.331 | 31.331 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12781 | 0.12781 | 0.12781 | 0.0 | 0.40 Output | 0.00015471 | 0.00015471 | 0.00015471 | 0.0 | 0.00 Modify | 0.38483 | 0.38483 | 0.38483 | 0.0 | 1.21 Other | | 0.06609 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5360.00 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327138.0 ave 327138 max 327138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327138 Ave neighs/atom = 163.56900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869892612097, Press = -2.2788148086404 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8579.4333 -8579.4333 -8659.8884 -8659.8884 311.36931 311.36931 23669.992 23669.992 483.22387 483.22387 67000 -8577.2754 -8577.2754 -8660.1103 -8660.1103 320.57941 320.57941 23676.439 23676.439 247.78553 247.78553 Loop time of 31.2739 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.687 hours/ns, 31.975 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 | 30.704 | 30.704 | 30.704 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12578 | 0.12578 | 0.12578 | 0.0 | 0.40 Output | 0.00015313 | 0.00015313 | 0.00015313 | 0.0 | 0.00 Modify | 0.37861 | 0.37861 | 0.37861 | 0.0 | 1.21 Other | | 0.06552 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356.00 ave 5356 max 5356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327258.0 ave 327258 max 327258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327258 Ave neighs/atom = 163.62900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852708074852, Press = -0.212524783987882 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8577.2754 -8577.2754 -8660.1103 -8660.1103 320.57941 320.57941 23676.439 23676.439 247.78553 247.78553 68000 -8582.849 -8582.849 -8661.9776 -8661.9776 306.23599 306.23599 23697.345 23697.345 -3273.7835 -3273.7835 Loop time of 31.0955 on 1 procs for 1000 steps with 2000 atoms Performance: 2.779 ns/day, 8.638 hours/ns, 32.159 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 | 30.526 | 30.526 | 30.526 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.40 Output | 0.00019865 | 0.00019865 | 0.00019865 | 0.0 | 0.00 Modify | 0.37854 | 0.37854 | 0.37854 | 0.0 | 1.22 Other | | 0.06539 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327342.0 ave 327342 max 327342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327342 Ave neighs/atom = 163.67100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.81771466975, Press = 0.27606176061748 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8582.849 -8582.849 -8661.9776 -8661.9776 306.23599 306.23599 23697.345 23697.345 -3273.7835 -3273.7835 69000 -8577.6967 -8577.6967 -8658.7211 -8658.7211 313.57292 313.57292 23691.035 23691.035 -1249.3721 -1249.3721 Loop time of 31.8718 on 1 procs for 1000 steps with 2000 atoms Performance: 2.711 ns/day, 8.853 hours/ns, 31.376 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 | 31.286 | 31.286 | 31.286 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12822 | 0.12822 | 0.12822 | 0.0 | 0.40 Output | 0.00019196 | 0.00019196 | 0.00019196 | 0.0 | 0.00 Modify | 0.39137 | 0.39137 | 0.39137 | 0.0 | 1.23 Other | | 0.06604 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361.00 ave 5361 max 5361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326822.0 ave 326822 max 326822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326822 Ave neighs/atom = 163.41100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.812793678714, Press = -1.08696440105438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8577.6967 -8577.6967 -8658.7211 -8658.7211 313.57292 313.57292 23691.035 23691.035 -1249.3721 -1249.3721 70000 -8576.7565 -8576.7565 -8658.8201 -8658.8201 317.59425 317.59425 23649.471 23649.471 2666.0644 2666.0644 Loop time of 31.7054 on 1 procs for 1000 steps with 2000 atoms Performance: 2.725 ns/day, 8.807 hours/ns, 31.540 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.128 | 31.128 | 31.128 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 0.40 Output | 0.00015852 | 0.00015852 | 0.00015852 | 0.0 | 0.00 Modify | 0.38397 | 0.38397 | 0.38397 | 0.0 | 1.21 Other | | 0.06634 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327042.0 ave 327042 max 327042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327042 Ave neighs/atom = 163.52100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.805483286798, Press = -0.683411315927271 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8576.7565 -8576.7565 -8658.8201 -8658.8201 317.59425 317.59425 23649.471 23649.471 2666.0644 2666.0644 71000 -8581.6018 -8581.6018 -8660.0725 -8660.0725 303.6897 303.6897 23676.897 23676.897 -1491.2449 -1491.2449 Loop time of 30.6967 on 1 procs for 1000 steps with 2000 atoms Performance: 2.815 ns/day, 8.527 hours/ns, 32.577 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 | 30.141 | 30.141 | 30.141 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12382 | 0.12382 | 0.12382 | 0.0 | 0.40 Output | 0.00019583 | 0.00019583 | 0.00019583 | 0.0 | 0.00 Modify | 0.36665 | 0.36665 | 0.36665 | 0.0 | 1.19 Other | | 0.06519 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327736.0 ave 327736 max 327736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327736 Ave neighs/atom = 163.86800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.787047134477, Press = -1.30097462750261 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8581.6018 -8581.6018 -8660.0725 -8660.0725 303.6897 303.6897 23676.897 23676.897 -1491.2449 -1491.2449 72000 -8578.9462 -8578.9462 -8659.2181 -8659.2181 310.66054 310.66054 23675.512 23675.512 -662.01345 -662.01345 Loop time of 30.6747 on 1 procs for 1000 steps with 2000 atoms Performance: 2.817 ns/day, 8.521 hours/ns, 32.600 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 | 30.118 | 30.118 | 30.118 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12391 | 0.12391 | 0.12391 | 0.0 | 0.40 Output | 0.00015393 | 0.00015393 | 0.00015393 | 0.0 | 0.00 Modify | 0.36774 | 0.36774 | 0.36774 | 0.0 | 1.20 Other | | 0.06521 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327088.0 ave 327088 max 327088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327088 Ave neighs/atom = 163.54400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.750686037426, Press = -1.06278151475299 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8578.9462 -8578.9462 -8659.2181 -8659.2181 310.66054 310.66054 23675.512 23675.512 -662.01345 -662.01345 73000 -8580.1766 -8580.1766 -8659.2188 -8659.2188 305.9017 305.9017 23685.363 23685.363 -1300.5758 -1300.5758 Loop time of 31.0168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.786 ns/day, 8.616 hours/ns, 32.241 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 | 30.453 | 30.453 | 30.453 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12515 | 0.12515 | 0.12515 | 0.0 | 0.40 Output | 0.00015479 | 0.00015479 | 0.00015479 | 0.0 | 0.00 Modify | 0.37294 | 0.37294 | 0.37294 | 0.0 | 1.20 Other | | 0.06589 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327152.0 ave 327152 max 327152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327152 Ave neighs/atom = 163.57600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.751961092782, Press = -0.385215118607846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8580.1766 -8580.1766 -8659.2188 -8659.2188 305.9017 305.9017 23685.363 23685.363 -1300.5758 -1300.5758 74000 -8576.6252 -8576.6252 -8658.6671 -8658.6671 317.51068 317.51068 23701.707 23701.707 -2363.1494 -2363.1494 Loop time of 30.8906 on 1 procs for 1000 steps with 2000 atoms Performance: 2.797 ns/day, 8.581 hours/ns, 32.372 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 | 30.334 | 30.334 | 30.334 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12282 | 0.12282 | 0.12282 | 0.0 | 0.40 Output | 0.00045122 | 0.00045122 | 0.00045122 | 0.0 | 0.00 Modify | 0.36721 | 0.36721 | 0.36721 | 0.0 | 1.19 Other | | 0.06597 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357.00 ave 5357 max 5357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327136.0 ave 327136 max 327136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327136 Ave neighs/atom = 163.56800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.726484053364, Press = -1.51796843885785 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8576.6252 -8576.6252 -8658.6671 -8658.6671 317.51068 317.51068 23701.707 23701.707 -2363.1494 -2363.1494 75000 -8579.5092 -8579.5092 -8658.8382 -8658.8382 307.01149 307.01149 23664.992 23664.992 1848.2679 1848.2679 Loop time of 31.0384 on 1 procs for 1000 steps with 2000 atoms Performance: 2.784 ns/day, 8.622 hours/ns, 32.218 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 | 30.479 | 30.479 | 30.479 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12355 | 0.12355 | 0.12355 | 0.0 | 0.40 Output | 0.00015377 | 0.00015377 | 0.00015377 | 0.0 | 0.00 Modify | 0.37034 | 0.37034 | 0.37034 | 0.0 | 1.19 Other | | 0.06514 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5351.00 ave 5351 max 5351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326892.0 ave 326892 max 326892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326892 Ave neighs/atom = 163.44600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.731597469917, Press = -1.61899888793421 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8579.5092 -8579.5092 -8658.8382 -8658.8382 307.01149 307.01149 23664.992 23664.992 1848.2679 1848.2679 76000 -8576.2232 -8576.2232 -8657.9753 -8657.9753 316.38891 316.38891 23668.168 23668.168 1898.495 1898.495 Loop time of 31.1742 on 1 procs for 1000 steps with 2000 atoms Performance: 2.772 ns/day, 8.659 hours/ns, 32.078 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 | 30.609 | 30.609 | 30.609 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12536 | 0.12536 | 0.12536 | 0.0 | 0.40 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.37445 | 0.37445 | 0.37445 | 0.0 | 1.20 Other | | 0.06514 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327530.0 ave 327530 max 327530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327530 Ave neighs/atom = 163.76500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.737210562797, Press = 0.20871193504566 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8576.2232 -8576.2232 -8657.9753 -8657.9753 316.38891 316.38891 23668.168 23668.168 1898.495 1898.495 77000 -8579.6624 -8579.6624 -8657.3621 -8657.3621 300.70603 300.70603 23698.42 23698.42 -1312.31 -1312.31 Loop time of 31.5687 on 1 procs for 1000 steps with 2000 atoms Performance: 2.737 ns/day, 8.769 hours/ns, 31.677 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 | 30.994 | 30.994 | 30.994 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12655 | 0.12655 | 0.12655 | 0.0 | 0.40 Output | 0.00019363 | 0.00019363 | 0.00019363 | 0.0 | 0.00 Modify | 0.3817 | 0.3817 | 0.3817 | 0.0 | 1.21 Other | | 0.06626 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327438.0 ave 327438 max 327438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327438 Ave neighs/atom = 163.71900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.741004350982, Press = 0.00635447990087782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8579.6624 -8579.6624 -8657.3621 -8657.3621 300.70603 300.70603 23698.42 23698.42 -1312.31 -1312.31 78000 -8578.9951 -8578.9951 -8657.5275 -8657.5275 303.92838 303.92838 23676.168 23676.168 -437.00468 -437.00468 Loop time of 31.6157 on 1 procs for 1000 steps with 2000 atoms Performance: 2.733 ns/day, 8.782 hours/ns, 31.630 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 | 31.039 | 31.039 | 31.039 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1271 | 0.1271 | 0.1271 | 0.0 | 0.40 Output | 0.00015845 | 0.00015845 | 0.00015845 | 0.0 | 0.00 Modify | 0.38289 | 0.38289 | 0.38289 | 0.0 | 1.21 Other | | 0.06614 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326914.0 ave 326914 max 326914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326914 Ave neighs/atom = 163.45700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.701598418188, Press = -1.39028711856898 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8578.9951 -8578.9951 -8657.5275 -8657.5275 303.92838 303.92838 23676.168 23676.168 -437.00468 -437.00468 79000 -8579.5561 -8579.5561 -8661.5524 -8661.5524 317.33402 317.33402 23678.614 23678.614 -544.31995 -544.31995 Loop time of 31.4423 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.734 hours/ns, 31.804 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 | 30.866 | 30.866 | 30.866 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12853 | 0.12853 | 0.12853 | 0.0 | 0.41 Output | 0.00015639 | 0.00015639 | 0.00015639 | 0.0 | 0.00 Modify | 0.38161 | 0.38161 | 0.38161 | 0.0 | 1.21 Other | | 0.06554 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5363.00 ave 5363 max 5363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327518.0 ave 327518 max 327518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327518 Ave neighs/atom = 163.75900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.700448847227, Press = -0.4205847333728 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8579.5561 -8579.5561 -8661.5524 -8661.5524 317.33402 317.33402 23678.614 23678.614 -544.31995 -544.31995 80000 -8575.991 -8575.991 -8657.9317 -8657.9317 317.11902 317.11902 23700.971 23700.971 -2496.6986 -2496.6986 Loop time of 31.0214 on 1 procs for 1000 steps with 2000 atoms Performance: 2.785 ns/day, 8.617 hours/ns, 32.236 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 | 30.462 | 30.462 | 30.462 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12471 | 0.12471 | 0.12471 | 0.0 | 0.40 Output | 0.0001973 | 0.0001973 | 0.0001973 | 0.0 | 0.00 Modify | 0.36886 | 0.36886 | 0.36886 | 0.0 | 1.19 Other | | 0.06539 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327080.0 ave 327080 max 327080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327080 Ave neighs/atom = 163.54000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.68820189599, Press = -0.429095892641749 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8575.991 -8575.991 -8657.9317 -8657.9317 317.11902 317.11902 23700.971 23700.971 -2496.6986 -2496.6986 81000 -8579.3728 -8579.3728 -8661.2321 -8661.2321 316.80391 316.80391 23703.58 23703.58 -2932.0376 -2932.0376 Loop time of 30.5637 on 1 procs for 1000 steps with 2000 atoms Performance: 2.827 ns/day, 8.490 hours/ns, 32.719 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 | 30.009 | 30.009 | 30.009 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12269 | 0.12269 | 0.12269 | 0.0 | 0.40 Output | 0.00015418 | 0.00015418 | 0.00015418 | 0.0 | 0.00 Modify | 0.36562 | 0.36562 | 0.36562 | 0.0 | 1.20 Other | | 0.06609 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5373.00 ave 5373 max 5373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327018.0 ave 327018 max 327018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327018 Ave neighs/atom = 163.50900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.693426794024, Press = -0.831468431802351 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8579.3728 -8579.3728 -8661.2321 -8661.2321 316.80391 316.80391 23703.58 23703.58 -2932.0376 -2932.0376 82000 -8576.1666 -8576.1666 -8657.8696 -8657.8696 316.19891 316.19891 23649.033 23649.033 3246.5676 3246.5676 Loop time of 31.605 on 1 procs for 1000 steps with 2000 atoms Performance: 2.734 ns/day, 8.779 hours/ns, 31.641 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 | 31.023 | 31.023 | 31.023 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12723 | 0.12723 | 0.12723 | 0.0 | 0.40 Output | 0.00015377 | 0.00015377 | 0.00015377 | 0.0 | 0.00 Modify | 0.3881 | 0.3881 | 0.3881 | 0.0 | 1.23 Other | | 0.06694 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326586.0 ave 326586 max 326586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326586 Ave neighs/atom = 163.29300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.729143008445, Press = -1.4041041561728 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8576.1666 -8576.1666 -8657.8696 -8657.8696 316.19891 316.19891 23649.033 23649.033 3246.5676 3246.5676 83000 -8580.5636 -8580.5636 -8661.9441 -8661.9441 314.95072 314.95072 23660.14 23660.14 1111.0022 1111.0022 Loop time of 31.3265 on 1 procs for 1000 steps with 2000 atoms Performance: 2.758 ns/day, 8.702 hours/ns, 31.922 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 | 30.754 | 30.754 | 30.754 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12514 | 0.12514 | 0.12514 | 0.0 | 0.40 Output | 0.00015708 | 0.00015708 | 0.00015708 | 0.0 | 0.00 Modify | 0.38088 | 0.38088 | 0.38088 | 0.0 | 1.22 Other | | 0.06593 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327678.0 ave 327678 max 327678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327678 Ave neighs/atom = 163.83900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.762016047674, Press = 0.235275811747934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8580.5636 -8580.5636 -8661.9441 -8661.9441 314.95072 314.95072 23660.14 23660.14 1111.0022 1111.0022 84000 -8577.9708 -8577.9708 -8658.6115 -8658.6115 312.08761 312.08761 23678.484 23678.484 -854.67106 -854.67106 Loop time of 31.8222 on 1 procs for 1000 steps with 2000 atoms Performance: 2.715 ns/day, 8.840 hours/ns, 31.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.237 | 31.237 | 31.237 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.129 | 0.129 | 0.129 | 0.0 | 0.41 Output | 0.00015346 | 0.00015346 | 0.00015346 | 0.0 | 0.00 Modify | 0.39045 | 0.39045 | 0.39045 | 0.0 | 1.23 Other | | 0.06609 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327300.0 ave 327300 max 327300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327300 Ave neighs/atom = 163.65000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.769406077072, Press = -0.342834858056813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8577.9708 -8577.9708 -8658.6115 -8658.6115 312.08761 312.08761 23678.484 23678.484 -854.67106 -854.67106 85000 -8579.2051 -8579.2051 -8658.7411 -8658.7411 307.8129 307.8129 23690.987 23690.987 -400.83881 -400.83881 Loop time of 30.6435 on 1 procs for 1000 steps with 2000 atoms Performance: 2.820 ns/day, 8.512 hours/ns, 32.633 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 | 30.09 | 30.09 | 30.09 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12227 | 0.12227 | 0.12227 | 0.0 | 0.40 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.36566 | 0.36566 | 0.36566 | 0.0 | 1.19 Other | | 0.06533 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327358.0 ave 327358 max 327358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327358 Ave neighs/atom = 163.67900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.741117990472, Press = -0.917972126343728 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8579.2051 -8579.2051 -8658.7411 -8658.7411 307.8129 307.8129 23690.987 23690.987 -400.83881 -400.83881 86000 -8581.1409 -8581.1409 -8661.4139 -8661.4139 310.66487 310.66487 23639.829 23639.829 2673.7392 2673.7392 Loop time of 30.6689 on 1 procs for 1000 steps with 2000 atoms Performance: 2.817 ns/day, 8.519 hours/ns, 32.606 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 | 30.111 | 30.111 | 30.111 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12231 | 0.12231 | 0.12231 | 0.0 | 0.40 Output | 0.00019354 | 0.00019354 | 0.00019354 | 0.0 | 0.00 Modify | 0.36631 | 0.36631 | 0.36631 | 0.0 | 1.19 Other | | 0.06867 | | | 0.22 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5358.00 ave 5358 max 5358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326816.0 ave 326816 max 326816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326816 Ave neighs/atom = 163.40800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.73799297626, Press = -1.09795985466232 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8581.1409 -8581.1409 -8661.4139 -8661.4139 310.66487 310.66487 23639.829 23639.829 2673.7392 2673.7392 87000 -8578.6814 -8578.6814 -8659.7247 -8659.7247 313.64583 313.64583 23652.86 23652.86 2506.1015 2506.1015 Loop time of 31.4829 on 1 procs for 1000 steps with 2000 atoms Performance: 2.744 ns/day, 8.745 hours/ns, 31.763 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 | 30.91 | 30.91 | 30.91 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12772 | 0.12772 | 0.12772 | 0.0 | 0.41 Output | 0.00015281 | 0.00015281 | 0.00015281 | 0.0 | 0.00 Modify | 0.37859 | 0.37859 | 0.37859 | 0.0 | 1.20 Other | | 0.06658 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5392.00 ave 5392 max 5392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327924.0 ave 327924 max 327924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327924 Ave neighs/atom = 163.96200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.728750365444, Press = 0.133647229927998 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8578.6814 -8578.6814 -8659.7247 -8659.7247 313.64583 313.64583 23652.86 23652.86 2506.1015 2506.1015 88000 -8578.3697 -8578.3697 -8658.5708 -8658.5708 310.38641 310.38641 23681.455 23681.455 -478.24294 -478.24294 Loop time of 30.6441 on 1 procs for 1000 steps with 2000 atoms Performance: 2.819 ns/day, 8.512 hours/ns, 32.633 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 | 30.092 | 30.092 | 30.092 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12276 | 0.12276 | 0.12276 | 0.0 | 0.40 Output | 0.00015818 | 0.00015818 | 0.00015818 | 0.0 | 0.00 Modify | 0.3642 | 0.3642 | 0.3642 | 0.0 | 1.19 Other | | 0.06503 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5360.00 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327598.0 ave 327598 max 327598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327598 Ave neighs/atom = 163.79900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.767376294963, Press = -0.630305489781679 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8578.3697 -8578.3697 -8658.5708 -8658.5708 310.38641 310.38641 23681.455 23681.455 -478.24294 -478.24294 89000 -8579.5284 -8579.5284 -8659.7631 -8659.7631 310.51658 310.51658 23674.476 23674.476 -920.98541 -920.98541 Loop time of 32.2335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.680 ns/day, 8.954 hours/ns, 31.024 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.645 | 31.645 | 31.645 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12935 | 0.12935 | 0.12935 | 0.0 | 0.40 Output | 0.00020185 | 0.00020185 | 0.00020185 | 0.0 | 0.00 Modify | 0.39236 | 0.39236 | 0.39236 | 0.0 | 1.22 Other | | 0.06638 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327116.0 ave 327116 max 327116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327116 Ave neighs/atom = 163.55800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.778918055242, Press = -0.94690024657335 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8579.5284 -8579.5284 -8659.7631 -8659.7631 310.51658 310.51658 23674.476 23674.476 -920.98541 -920.98541 90000 -8577.2045 -8577.2045 -8658.7494 -8658.7494 315.58718 315.58718 23659.897 23659.897 1595.3195 1595.3195 Loop time of 31.8752 on 1 procs for 1000 steps with 2000 atoms Performance: 2.711 ns/day, 8.854 hours/ns, 31.372 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 | 31.298 | 31.298 | 31.298 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12751 | 0.12751 | 0.12751 | 0.0 | 0.40 Output | 0.00015478 | 0.00015478 | 0.00015478 | 0.0 | 0.00 Modify | 0.38316 | 0.38316 | 0.38316 | 0.0 | 1.20 Other | | 0.06648 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327286.0 ave 327286 max 327286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327286 Ave neighs/atom = 163.64300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.774275682429, Press = -1.31464821661672 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8577.2045 -8577.2045 -8658.7494 -8658.7494 315.58718 315.58718 23659.897 23659.897 1595.3195 1595.3195 91000 -8580.2894 -8580.2894 -8661.4194 -8661.4194 313.98181 313.98181 23650.315 23650.315 2631.9851 2631.9851 Loop time of 30.9642 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.601 hours/ns, 32.295 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 | 30.4 | 30.4 | 30.4 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12418 | 0.12418 | 0.12418 | 0.0 | 0.40 Output | 0.00019302 | 0.00019302 | 0.00019302 | 0.0 | 0.00 Modify | 0.37346 | 0.37346 | 0.37346 | 0.0 | 1.21 Other | | 0.0663 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327404.0 ave 327404 max 327404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327404 Ave neighs/atom = 163.70200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.771872666891, Press = 0.201527565613717 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8580.2894 -8580.2894 -8661.4194 -8661.4194 313.98181 313.98181 23650.315 23650.315 2631.9851 2631.9851 92000 -8578.435 -8578.435 -8658.2834 -8658.2834 309.02182 309.02182 23678.588 23678.588 30.903886 30.903886 Loop time of 31.2455 on 1 procs for 1000 steps with 2000 atoms Performance: 2.765 ns/day, 8.679 hours/ns, 32.005 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.674 | 30.674 | 30.674 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12561 | 0.12561 | 0.12561 | 0.0 | 0.40 Output | 0.00015421 | 0.00015421 | 0.00015421 | 0.0 | 0.00 Modify | 0.37988 | 0.37988 | 0.37988 | 0.0 | 1.22 Other | | 0.06567 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327592.0 ave 327592 max 327592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327592 Ave neighs/atom = 163.79600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.776528406482, Press = -0.652375323982443 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8578.435 -8578.435 -8658.2834 -8658.2834 309.02182 309.02182 23678.588 23678.588 30.903886 30.903886 93000 -8578.6453 -8578.6453 -8661.1716 -8661.1716 319.38542 319.38542 23709.152 23709.152 -3480.6497 -3480.6497 Loop time of 31.6779 on 1 procs for 1000 steps with 2000 atoms Performance: 2.727 ns/day, 8.799 hours/ns, 31.568 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 | 31.098 | 31.098 | 31.098 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12768 | 0.12768 | 0.12768 | 0.0 | 0.40 Output | 0.00015463 | 0.00015463 | 0.00015463 | 0.0 | 0.00 Modify | 0.38567 | 0.38567 | 0.38567 | 0.0 | 1.22 Other | | 0.06617 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327178.0 ave 327178 max 327178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327178 Ave neighs/atom = 163.58900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.773572969918, Press = -1.0669026161934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8578.6453 -8578.6453 -8661.1716 -8661.1716 319.38542 319.38542 23709.152 23709.152 -3480.6497 -3480.6497 94000 -8579.0819 -8579.0819 -8661.7713 -8661.7713 320.01652 320.01652 23666.374 23666.374 706.13556 706.13556 Loop time of 30.4754 on 1 procs for 1000 steps with 2000 atoms Performance: 2.835 ns/day, 8.465 hours/ns, 32.813 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 | 29.924 | 29.924 | 29.924 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12271 | 0.12271 | 0.12271 | 0.0 | 0.40 Output | 0.00015507 | 0.00015507 | 0.00015507 | 0.0 | 0.00 Modify | 0.36296 | 0.36296 | 0.36296 | 0.0 | 1.19 Other | | 0.06544 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326958.0 ave 326958 max 326958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326958 Ave neighs/atom = 163.47900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.745765128534, Press = -0.73788541642671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8579.0819 -8579.0819 -8661.7713 -8661.7713 320.01652 320.01652 23666.374 23666.374 706.13556 706.13556 95000 -8577.429 -8577.429 -8658.7535 -8658.7535 314.73422 314.73422 23678.89 23678.89 -605.34603 -605.34603 Loop time of 30.9869 on 1 procs for 1000 steps with 2000 atoms Performance: 2.788 ns/day, 8.607 hours/ns, 32.272 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 | 30.428 | 30.428 | 30.428 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12464 | 0.12464 | 0.12464 | 0.0 | 0.40 Output | 0.00017349 | 0.00017349 | 0.00017349 | 0.0 | 0.00 Modify | 0.36877 | 0.36877 | 0.36877 | 0.0 | 1.19 Other | | 0.06573 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327382.0 ave 327382 max 327382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327382 Ave neighs/atom = 163.69100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.755246029255, Press = -0.46301436969978 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8577.429 -8577.429 -8658.7535 -8658.7535 314.73422 314.73422 23678.89 23678.89 -605.34603 -605.34603 96000 -8579.5669 -8579.5669 -8658.8569 -8658.8569 306.8605 306.8605 23682.857 23682.857 -880.1059 -880.1059 Loop time of 31.3405 on 1 procs for 1000 steps with 2000 atoms Performance: 2.757 ns/day, 8.706 hours/ns, 31.908 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.767 | 30.767 | 30.767 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12588 | 0.12588 | 0.12588 | 0.0 | 0.40 Output | 0.00020511 | 0.00020511 | 0.00020511 | 0.0 | 0.00 Modify | 0.38197 | 0.38197 | 0.38197 | 0.0 | 1.22 Other | | 0.06518 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361.00 ave 5361 max 5361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327156.0 ave 327156 max 327156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327156 Ave neighs/atom = 163.57800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.758061816305, Press = -1.46151212035445 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8579.5669 -8579.5669 -8658.8569 -8658.8569 306.8605 306.8605 23682.857 23682.857 -880.1059 -880.1059 97000 -8578.4387 -8578.4387 -8659.2153 -8659.2153 312.61399 312.61399 23676.544 23676.544 890.29628 890.29628 Loop time of 32.1101 on 1 procs for 1000 steps with 2000 atoms Performance: 2.691 ns/day, 8.919 hours/ns, 31.143 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 | 31.527 | 31.527 | 31.527 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.40 Output | 0.00015546 | 0.00015546 | 0.00015546 | 0.0 | 0.00 Modify | 0.38818 | 0.38818 | 0.38818 | 0.0 | 1.21 Other | | 0.06596 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381.00 ave 5381 max 5381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327122.0 ave 327122 max 327122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327122 Ave neighs/atom = 163.56100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.747798413425, Press = -1.35689809474056 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8578.4387 -8578.4387 -8659.2153 -8659.2153 312.61399 312.61399 23676.544 23676.544 890.29628 890.29628 98000 -8580.3019 -8580.3019 -8661.379 -8661.379 313.77692 313.77692 23664.94 23664.94 618.63402 618.63402 Loop time of 30.9452 on 1 procs for 1000 steps with 2000 atoms Performance: 2.792 ns/day, 8.596 hours/ns, 32.315 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 | 30.387 | 30.387 | 30.387 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12329 | 0.12329 | 0.12329 | 0.0 | 0.40 Output | 0.00015483 | 0.00015483 | 0.00015483 | 0.0 | 0.00 Modify | 0.36952 | 0.36952 | 0.36952 | 0.0 | 1.19 Other | | 0.06527 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381.00 ave 5381 max 5381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327408.0 ave 327408 max 327408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327408 Ave neighs/atom = 163.70400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.725574875368, Press = 0.00570206075663551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8580.3019 -8580.3019 -8661.379 -8661.379 313.77692 313.77692 23664.94 23664.94 618.63402 618.63402 99000 -8575.6371 -8575.6371 -8658.1651 -8658.1651 319.39182 319.39182 23695.955 23695.955 -859.12969 -859.12969 Loop time of 30.6658 on 1 procs for 1000 steps with 2000 atoms Performance: 2.817 ns/day, 8.518 hours/ns, 32.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.111 | 30.111 | 30.111 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12328 | 0.12328 | 0.12328 | 0.0 | 0.40 Output | 0.00015532 | 0.00015532 | 0.00015532 | 0.0 | 0.00 Modify | 0.36675 | 0.36675 | 0.36675 | 0.0 | 1.20 Other | | 0.06454 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379.00 ave 5379 max 5379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327480.0 ave 327480 max 327480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327480 Ave neighs/atom = 163.74000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.750789451472, Press = -0.835600427661127 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8575.6371 -8575.6371 -8658.1651 -8658.1651 319.39182 319.39182 23695.955 23695.955 -859.12969 -859.12969 100000 -8581.3346 -8581.3346 -8660.7524 -8660.7524 307.35512 307.35512 23651.229 23651.229 3311.9512 3311.9512 Loop time of 31.6111 on 1 procs for 1000 steps with 2000 atoms Performance: 2.733 ns/day, 8.781 hours/ns, 31.634 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 | 31.031 | 31.031 | 31.031 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1281 | 0.1281 | 0.1281 | 0.0 | 0.41 Output | 0.00015429 | 0.00015429 | 0.00015429 | 0.0 | 0.00 Modify | 0.3855 | 0.3855 | 0.3855 | 0.0 | 1.22 Other | | 0.06586 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327048.0 ave 327048 max 327048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327048 Ave neighs/atom = 163.52400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.764372959281, Press = -0.314682072680858 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8581.3346 -8581.3346 -8660.7524 -8660.7524 307.35512 307.35512 23651.229 23651.229 3311.9512 3311.9512 101000 -8577.6975 -8577.6975 -8658.9199 -8658.9199 314.33923 314.33923 23693.23 23693.23 -2622.8101 -2622.8101 Loop time of 31.8427 on 1 procs for 1000 steps with 2000 atoms Performance: 2.713 ns/day, 8.845 hours/ns, 31.404 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 | 31.251 | 31.251 | 31.251 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13034 | 0.13034 | 0.13034 | 0.0 | 0.41 Output | 0.00019513 | 0.00019513 | 0.00019513 | 0.0 | 0.00 Modify | 0.39465 | 0.39465 | 0.39465 | 0.0 | 1.24 Other | | 0.06683 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327544.0 ave 327544 max 327544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327544 Ave neighs/atom = 163.77200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.758223753831, Press = -0.339382464599014 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8577.6975 -8577.6975 -8658.9199 -8658.9199 314.33923 314.33923 23693.23 23693.23 -2622.8101 -2622.8101 102000 -8581.0841 -8581.0841 -8659.8113 -8659.8113 304.68226 304.68226 23693.916 23693.916 -992.81948 -992.81948 Loop time of 30.9634 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.601 hours/ns, 32.296 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 | 30.402 | 30.402 | 30.402 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12403 | 0.12403 | 0.12403 | 0.0 | 0.40 Output | 0.00015434 | 0.00015434 | 0.00015434 | 0.0 | 0.00 Modify | 0.37211 | 0.37211 | 0.37211 | 0.0 | 1.20 Other | | 0.06558 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364.00 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327198.0 ave 327198 max 327198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327198 Ave neighs/atom = 163.59900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.735429945959, Press = -1.37349295852726 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8581.0841 -8581.0841 -8659.8113 -8659.8113 304.68226 304.68226 23693.916 23693.916 -992.81948 -992.81948 103000 -8577.3512 -8577.3512 -8659.8005 -8659.8005 319.08726 319.08726 23679.629 23679.629 -932.48524 -932.48524 Loop time of 30.756 on 1 procs for 1000 steps with 2000 atoms Performance: 2.809 ns/day, 8.543 hours/ns, 32.514 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 | 30.198 | 30.198 | 30.198 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 0.40 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.36849 | 0.36849 | 0.36849 | 0.0 | 1.20 Other | | 0.0656 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327042.0 ave 327042 max 327042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327042 Ave neighs/atom = 163.52100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.722546702496, Press = -0.449917395113059 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8577.3512 -8577.3512 -8659.8005 -8659.8005 319.08726 319.08726 23679.629 23679.629 -932.48524 -932.48524 104000 -8579.2557 -8579.2557 -8660.0198 -8660.0198 312.56554 312.56554 23705.971 23705.971 -3069.4372 -3069.4372 Loop time of 31.5193 on 1 procs for 1000 steps with 2000 atoms Performance: 2.741 ns/day, 8.755 hours/ns, 31.727 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 | 30.948 | 30.948 | 30.948 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12703 | 0.12703 | 0.12703 | 0.0 | 0.40 Output | 0.00015156 | 0.00015156 | 0.00015156 | 0.0 | 0.00 Modify | 0.37772 | 0.37772 | 0.37772 | 0.0 | 1.20 Other | | 0.06612 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327260.0 ave 327260 max 327260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327260 Ave neighs/atom = 163.63000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.749890955248, Press = -1.35574008917678 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8579.2557 -8579.2557 -8660.0198 -8660.0198 312.56554 312.56554 23705.971 23705.971 -3069.4372 -3069.4372 105000 -8573.5918 -8573.5918 -8657.6857 -8657.6857 325.45236 325.45236 23668.988 23668.988 1585.3221 1585.3221 Loop time of 31.6291 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.786 hours/ns, 31.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.053 | 31.053 | 31.053 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12687 | 0.12687 | 0.12687 | 0.0 | 0.40 Output | 0.00015075 | 0.00015075 | 0.00015075 | 0.0 | 0.00 Modify | 0.38338 | 0.38338 | 0.38338 | 0.0 | 1.21 Other | | 0.06568 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5363.00 ave 5363 max 5363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326812.0 ave 326812 max 326812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326812 Ave neighs/atom = 163.40600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.776829123852, Press = -1.2388079900057 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8573.5918 -8573.5918 -8657.6857 -8657.6857 325.45236 325.45236 23668.988 23668.988 1585.3221 1585.3221 106000 -8580.4787 -8580.4787 -8659.7698 -8659.7698 306.86474 306.86474 23663.547 23663.547 1286.8807 1286.8807 Loop time of 31.7606 on 1 procs for 1000 steps with 2000 atoms Performance: 2.720 ns/day, 8.822 hours/ns, 31.486 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.181 | 31.181 | 31.181 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12817 | 0.12817 | 0.12817 | 0.0 | 0.40 Output | 0.00015173 | 0.00015173 | 0.00015173 | 0.0 | 0.00 Modify | 0.38478 | 0.38478 | 0.38478 | 0.0 | 1.21 Other | | 0.06609 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327216.0 ave 327216 max 327216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327216 Ave neighs/atom = 163.60800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.791607623643, Press = -0.72864049228873 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8580.4787 -8580.4787 -8659.7698 -8659.7698 306.86474 306.86474 23663.547 23663.547 1286.8807 1286.8807 107000 -8579.1126 -8579.1126 -8658.8496 -8658.8496 308.59049 308.59049 23671.824 23671.824 1181.392 1181.392 Loop time of 31.0373 on 1 procs for 1000 steps with 2000 atoms Performance: 2.784 ns/day, 8.621 hours/ns, 32.219 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 | 30.471 | 30.471 | 30.471 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12444 | 0.12444 | 0.12444 | 0.0 | 0.40 Output | 0.00015405 | 0.00015405 | 0.00015405 | 0.0 | 0.00 Modify | 0.37552 | 0.37552 | 0.37552 | 0.0 | 1.21 Other | | 0.06571 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371.00 ave 5371 max 5371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327542.0 ave 327542 max 327542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327542 Ave neighs/atom = 163.77100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815387333264, Press = -0.128040252189521 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8579.1126 -8579.1126 -8658.8496 -8658.8496 308.59049 308.59049 23671.824 23671.824 1181.392 1181.392 108000 -8577.1813 -8577.1813 -8659.0274 -8659.0274 316.75293 316.75293 23734.183 23734.183 -6099.2504 -6099.2504 Loop time of 30.871 on 1 procs for 1000 steps with 2000 atoms Performance: 2.799 ns/day, 8.575 hours/ns, 32.393 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 | 30.313 | 30.313 | 30.313 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12381 | 0.12381 | 0.12381 | 0.0 | 0.40 Output | 0.00015574 | 0.00015574 | 0.00015574 | 0.0 | 0.00 Modify | 0.3683 | 0.3683 | 0.3683 | 0.0 | 1.19 Other | | 0.06546 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5369.00 ave 5369 max 5369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327720.0 ave 327720 max 327720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327720 Ave neighs/atom = 163.86000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.833665312326, Press = -0.726141062600851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8577.1813 -8577.1813 -8659.0274 -8659.0274 316.75293 316.75293 23734.183 23734.183 -6099.2504 -6099.2504 109000 -8580.2774 -8580.2774 -8660.2027 -8660.2027 309.31902 309.31902 23686.53 23686.53 -1693.2712 -1693.2712 Loop time of 31.3368 on 1 procs for 1000 steps with 2000 atoms Performance: 2.757 ns/day, 8.705 hours/ns, 31.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.763 | 30.763 | 30.763 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12648 | 0.12648 | 0.12648 | 0.0 | 0.40 Output | 0.0001571 | 0.0001571 | 0.0001571 | 0.0 | 0.00 Modify | 0.38073 | 0.38073 | 0.38073 | 0.0 | 1.21 Other | | 0.06658 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326336.0 ave 326336 max 326336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326336 Ave neighs/atom = 163.16800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.860881705015, Press = -1.1263941201203 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8580.2774 -8580.2774 -8660.2027 -8660.2027 309.31902 309.31902 23686.53 23686.53 -1693.2712 -1693.2712 110000 -8578.478 -8578.478 -8657.9305 -8657.9305 307.48953 307.48953 23666.986 23666.986 1660.5795 1660.5795 Loop time of 30.7111 on 1 procs for 1000 steps with 2000 atoms Performance: 2.813 ns/day, 8.531 hours/ns, 32.562 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 | 30.15 | 30.15 | 30.15 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12437 | 0.12437 | 0.12437 | 0.0 | 0.40 Output | 0.00015215 | 0.00015215 | 0.00015215 | 0.0 | 0.00 Modify | 0.37136 | 0.37136 | 0.37136 | 0.0 | 1.21 Other | | 0.06538 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326894.0 ave 326894 max 326894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326894 Ave neighs/atom = 163.44700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885072386286, Press = -1.06574242892943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8578.478 -8578.478 -8657.9305 -8657.9305 307.48953 307.48953 23666.986 23666.986 1660.5795 1660.5795 111000 -8575.0922 -8575.0922 -8655.7962 -8655.7962 312.33278 312.33278 23694.619 23694.619 -566.81139 -566.81139 Loop time of 31.304 on 1 procs for 1000 steps with 2000 atoms Performance: 2.760 ns/day, 8.696 hours/ns, 31.945 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.734 | 30.734 | 30.734 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12571 | 0.12571 | 0.12571 | 0.0 | 0.40 Output | 0.00015428 | 0.00015428 | 0.00015428 | 0.0 | 0.00 Modify | 0.37788 | 0.37788 | 0.37788 | 0.0 | 1.21 Other | | 0.06589 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327500.0 ave 327500 max 327500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327500 Ave neighs/atom = 163.75000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887642591304, Press = -0.560312793007343 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8575.0922 -8575.0922 -8655.7962 -8655.7962 312.33278 312.33278 23694.619 23694.619 -566.81139 -566.81139 112000 -8579.6775 -8579.6775 -8659.034 -8659.034 307.11782 307.11782 23680.223 23680.223 57.2051 57.2051 Loop time of 31.146 on 1 procs for 1000 steps with 2000 atoms Performance: 2.774 ns/day, 8.652 hours/ns, 32.107 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 | 30.579 | 30.579 | 30.579 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12574 | 0.12574 | 0.12574 | 0.0 | 0.40 Output | 0.00015158 | 0.00015158 | 0.00015158 | 0.0 | 0.00 Modify | 0.37545 | 0.37545 | 0.37545 | 0.0 | 1.21 Other | | 0.06532 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366.00 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327270.0 ave 327270 max 327270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327270 Ave neighs/atom = 163.63500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904921999426, Press = -0.775373836351163 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8579.6775 -8579.6775 -8659.034 -8659.034 307.11782 307.11782 23680.223 23680.223 57.2051 57.2051 113000 -8578.3501 -8578.3501 -8659.2256 -8659.2256 312.99668 312.99668 23663.643 23663.643 1829.2861 1829.2861 Loop time of 31.5745 on 1 procs for 1000 steps with 2000 atoms Performance: 2.736 ns/day, 8.771 hours/ns, 31.671 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 | 31.004 | 31.004 | 31.004 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12603 | 0.12603 | 0.12603 | 0.0 | 0.40 Output | 0.00015417 | 0.00015417 | 0.00015417 | 0.0 | 0.00 Modify | 0.37871 | 0.37871 | 0.37871 | 0.0 | 1.20 Other | | 0.06607 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327166.0 ave 327166 max 327166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327166 Ave neighs/atom = 163.58300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902730918587, Press = -0.720920836851231 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8578.3501 -8578.3501 -8659.2256 -8659.2256 312.99668 312.99668 23663.643 23663.643 1829.2861 1829.2861 114000 -8581.3832 -8581.3832 -8662.4202 -8662.4202 313.62154 313.62154 23662.441 23662.441 708.69776 708.69776 Loop time of 31.0149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.786 ns/day, 8.615 hours/ns, 32.243 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 | 30.455 | 30.455 | 30.455 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12394 | 0.12394 | 0.12394 | 0.0 | 0.40 Output | 0.00015315 | 0.00015315 | 0.00015315 | 0.0 | 0.00 Modify | 0.37086 | 0.37086 | 0.37086 | 0.0 | 1.20 Other | | 0.06522 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5382.00 ave 5382 max 5382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327428.0 ave 327428 max 327428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327428 Ave neighs/atom = 163.71400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899358119834, Press = -0.269495474946285 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8581.3832 -8581.3832 -8662.4202 -8662.4202 313.62154 313.62154 23662.441 23662.441 708.69776 708.69776 115000 -8577.2591 -8577.2591 -8660.4665 -8660.4665 322.02122 322.02122 23683.733 23683.733 -1502.0837 -1502.0837 Loop time of 31.0694 on 1 procs for 1000 steps with 2000 atoms Performance: 2.781 ns/day, 8.630 hours/ns, 32.186 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 | 30.504 | 30.504 | 30.504 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12536 | 0.12536 | 0.12536 | 0.0 | 0.40 Output | 0.00019482 | 0.00019482 | 0.00019482 | 0.0 | 0.00 Modify | 0.37473 | 0.37473 | 0.37473 | 0.0 | 1.21 Other | | 0.06534 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327344.0 ave 327344 max 327344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327344 Ave neighs/atom = 163.67200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893498124178, Press = -0.874423826521392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8577.2591 -8577.2591 -8660.4665 -8660.4665 322.02122 322.02122 23683.733 23683.733 -1502.0837 -1502.0837 116000 -8580.8314 -8580.8314 -8662.25 -8662.25 315.09851 315.09851 23655.517 23655.517 884.18499 884.18499 Loop time of 30.8716 on 1 procs for 1000 steps with 2000 atoms Performance: 2.799 ns/day, 8.575 hours/ns, 32.392 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 | 30.312 | 30.312 | 30.312 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12365 | 0.12365 | 0.12365 | 0.0 | 0.40 Output | 0.00019915 | 0.00019915 | 0.00019915 | 0.0 | 0.00 Modify | 0.37043 | 0.37043 | 0.37043 | 0.0 | 1.20 Other | | 0.06494 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327302.0 ave 327302 max 327302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327302 Ave neighs/atom = 163.65100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871164213544, Press = -0.623019079602941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8580.8314 -8580.8314 -8662.25 -8662.25 315.09851 315.09851 23655.517 23655.517 884.18499 884.18499 117000 -8580.8974 -8580.8974 -8660.8396 -8660.8396 309.38459 309.38459 23652.821 23652.821 1689.5617 1689.5617 Loop time of 31.3341 on 1 procs for 1000 steps with 2000 atoms Performance: 2.757 ns/day, 8.704 hours/ns, 31.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.769 | 30.769 | 30.769 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12553 | 0.12553 | 0.12553 | 0.0 | 0.40 Output | 0.00015214 | 0.00015214 | 0.00015214 | 0.0 | 0.00 Modify | 0.37479 | 0.37479 | 0.37479 | 0.0 | 1.20 Other | | 0.06485 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357.00 ave 5357 max 5357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327484.0 ave 327484 max 327484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327484 Ave neighs/atom = 163.74200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.865093696744, Press = -0.237139271435569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8580.8974 -8580.8974 -8660.8396 -8660.8396 309.38459 309.38459 23652.821 23652.821 1689.5617 1689.5617 118000 -8576.3186 -8576.3186 -8657.1305 -8657.1305 312.75061 312.75061 23690.798 23690.798 -621.27329 -621.27329 Loop time of 30.8212 on 1 procs for 1000 steps with 2000 atoms Performance: 2.803 ns/day, 8.561 hours/ns, 32.445 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 | 30.265 | 30.265 | 30.265 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12321 | 0.12321 | 0.12321 | 0.0 | 0.40 Output | 0.00015621 | 0.00015621 | 0.00015621 | 0.0 | 0.00 Modify | 0.36773 | 0.36773 | 0.36773 | 0.0 | 1.19 Other | | 0.06521 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327764.0 ave 327764 max 327764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327764 Ave neighs/atom = 163.88200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875959155785, Press = -1.15284689984853 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8576.3186 -8576.3186 -8657.1305 -8657.1305 312.75061 312.75061 23690.798 23690.798 -621.27329 -621.27329 119000 -8579.8561 -8579.8561 -8660.6668 -8660.6668 312.74577 312.74577 23654.411 23654.411 3032.0638 3032.0638 Loop time of 31.8911 on 1 procs for 1000 steps with 2000 atoms Performance: 2.709 ns/day, 8.859 hours/ns, 31.357 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 | 31.31 | 31.31 | 31.31 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12822 | 0.12822 | 0.12822 | 0.0 | 0.40 Output | 0.00025362 | 0.00025362 | 0.00025362 | 0.0 | 0.00 Modify | 0.38687 | 0.38687 | 0.38687 | 0.0 | 1.21 Other | | 0.06593 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5367.00 ave 5367 max 5367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327092.0 ave 327092 max 327092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327092 Ave neighs/atom = 163.54600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89013727372, Press = -0.402129899444583 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8579.8561 -8579.8561 -8660.6668 -8660.6668 312.74577 312.74577 23654.411 23654.411 3032.0638 3032.0638 120000 -8578.5489 -8578.5489 -8661.19 -8661.19 319.8296 319.8296 23674.033 23674.033 -958.45193 -958.45193 Loop time of 31.7358 on 1 procs for 1000 steps with 2000 atoms Performance: 2.722 ns/day, 8.815 hours/ns, 31.510 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.159 | 31.159 | 31.159 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12722 | 0.12722 | 0.12722 | 0.0 | 0.40 Output | 0.00015547 | 0.00015547 | 0.00015547 | 0.0 | 0.00 Modify | 0.38339 | 0.38339 | 0.38339 | 0.0 | 1.21 Other | | 0.06583 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394.00 ave 5394 max 5394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327538.0 ave 327538 max 327538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327538 Ave neighs/atom = 163.76900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909921224339, Press = -0.0772756629720602 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8578.5489 -8578.5489 -8661.19 -8661.19 319.8296 319.8296 23674.033 23674.033 -958.45193 -958.45193 121000 -8578.5917 -8578.5917 -8659.0195 -8659.0195 311.2637 311.2637 23706.224 23706.224 -2039.8754 -2039.8754 Loop time of 31.363 on 1 procs for 1000 steps with 2000 atoms Performance: 2.755 ns/day, 8.712 hours/ns, 31.885 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 | 30.79 | 30.79 | 30.79 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12663 | 0.12663 | 0.12663 | 0.0 | 0.40 Output | 0.00015325 | 0.00015325 | 0.00015325 | 0.0 | 0.00 Modify | 0.37944 | 0.37944 | 0.37944 | 0.0 | 1.21 Other | | 0.06669 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327368.0 ave 327368 max 327368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327368 Ave neighs/atom = 163.68400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907418804869, Press = -0.888372747541361 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8578.5917 -8578.5917 -8659.0195 -8659.0195 311.2637 311.2637 23706.224 23706.224 -2039.8754 -2039.8754 122000 -8580.8222 -8580.8222 -8660.7313 -8660.7313 309.25621 309.25621 23654.724 23654.724 625.50107 625.50107 Loop time of 31.5097 on 1 procs for 1000 steps with 2000 atoms Performance: 2.742 ns/day, 8.753 hours/ns, 31.736 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 | 30.935 | 30.935 | 30.935 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 0.40 Output | 0.00015605 | 0.00015605 | 0.00015605 | 0.0 | 0.00 Modify | 0.38125 | 0.38125 | 0.38125 | 0.0 | 1.21 Other | | 0.06614 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326652.0 ave 326652 max 326652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326652 Ave neighs/atom = 163.32600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908431887052, Press = -0.818797045483852 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8580.8222 -8580.8222 -8660.7313 -8660.7313 309.25621 309.25621 23654.724 23654.724 625.50107 625.50107 123000 -8579.1899 -8579.1899 -8661.3703 -8661.3703 318.04675 318.04675 23664.089 23664.089 1443.1788 1443.1788 Loop time of 31.4798 on 1 procs for 1000 steps with 2000 atoms Performance: 2.745 ns/day, 8.744 hours/ns, 31.766 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 | 30.906 | 30.906 | 30.906 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12658 | 0.12658 | 0.12658 | 0.0 | 0.40 Output | 0.00015399 | 0.00015399 | 0.00015399 | 0.0 | 0.00 Modify | 0.38188 | 0.38188 | 0.38188 | 0.0 | 1.21 Other | | 0.06557 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5364.00 ave 5364 max 5364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327666.0 ave 327666 max 327666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327666 Ave neighs/atom = 163.83300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926376516354, Press = -0.989759128744562 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8579.1899 -8579.1899 -8661.3703 -8661.3703 318.04675 318.04675 23664.089 23664.089 1443.1788 1443.1788 124000 -8574.4232 -8574.4232 -8657.207 -8657.207 320.38219 320.38219 23660.425 23660.425 2061.6994 2061.6994 Loop time of 31.2984 on 1 procs for 1000 steps with 2000 atoms Performance: 2.761 ns/day, 8.694 hours/ns, 31.950 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 | 30.73 | 30.73 | 30.73 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12685 | 0.12685 | 0.12685 | 0.0 | 0.41 Output | 0.00015853 | 0.00015853 | 0.00015853 | 0.0 | 0.00 Modify | 0.37521 | 0.37521 | 0.37521 | 0.0 | 1.20 Other | | 0.06588 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327298.0 ave 327298 max 327298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327298 Ave neighs/atom = 163.64900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944994188943, Press = 0.506753902951558 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8574.4232 -8574.4232 -8657.207 -8657.207 320.38219 320.38219 23660.425 23660.425 2061.6994 2061.6994 125000 -8580.4509 -8580.4509 -8659.4516 -8659.4516 305.74073 305.74073 23669.82 23669.82 203.3883 203.3883 Loop time of 31.5973 on 1 procs for 1000 steps with 2000 atoms Performance: 2.734 ns/day, 8.777 hours/ns, 31.648 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 | 31.015 | 31.015 | 31.015 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12746 | 0.12746 | 0.12746 | 0.0 | 0.40 Output | 0.00015623 | 0.00015623 | 0.00015623 | 0.0 | 0.00 Modify | 0.38812 | 0.38812 | 0.38812 | 0.0 | 1.23 Other | | 0.0664 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5363.00 ave 5363 max 5363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327488.0 ave 327488 max 327488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327488 Ave neighs/atom = 163.74400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.961007539962, Press = -0.731840125006146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8580.4509 -8580.4509 -8659.4516 -8659.4516 305.74073 305.74073 23669.82 23669.82 203.3883 203.3883 126000 -8578.2804 -8578.2804 -8659.4623 -8659.4623 314.18219 314.18219 23679.567 23679.567 -29.739634 -29.739634 Loop time of 30.7697 on 1 procs for 1000 steps with 2000 atoms Performance: 2.808 ns/day, 8.547 hours/ns, 32.500 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 | 30.212 | 30.212 | 30.212 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12415 | 0.12415 | 0.12415 | 0.0 | 0.40 Output | 0.00020086 | 0.00020086 | 0.00020086 | 0.0 | 0.00 Modify | 0.36783 | 0.36783 | 0.36783 | 0.0 | 1.20 Other | | 0.0654 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327472.0 ave 327472 max 327472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327472 Ave neighs/atom = 163.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.968789230463, Press = -0.737089363950457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8578.2804 -8578.2804 -8659.4623 -8659.4623 314.18219 314.18219 23679.567 23679.567 -29.739634 -29.739634 127000 -8575.9789 -8575.9789 -8658.5068 -8658.5068 319.39149 319.39149 23674.818 23674.818 390.13722 390.13722 Loop time of 30.916 on 1 procs for 1000 steps with 2000 atoms Performance: 2.795 ns/day, 8.588 hours/ns, 32.346 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.357 | 30.357 | 30.357 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12442 | 0.12442 | 0.12442 | 0.0 | 0.40 Output | 0.00015373 | 0.00015373 | 0.00015373 | 0.0 | 0.00 Modify | 0.36951 | 0.36951 | 0.36951 | 0.0 | 1.20 Other | | 0.0648 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327124.0 ave 327124 max 327124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327124 Ave neighs/atom = 163.56200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.96907077872, Press = -0.560857415483917 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8575.9789 -8575.9789 -8658.5068 -8658.5068 319.39149 319.39149 23674.818 23674.818 390.13722 390.13722 128000 -8576.5335 -8576.5335 -8658.0932 -8658.0932 315.64461 315.64461 23672.953 23672.953 542.08251 542.08251 Loop time of 30.8482 on 1 procs for 1000 steps with 2000 atoms Performance: 2.801 ns/day, 8.569 hours/ns, 32.417 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 | 30.292 | 30.292 | 30.292 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12337 | 0.12337 | 0.12337 | 0.0 | 0.40 Output | 0.00015506 | 0.00015506 | 0.00015506 | 0.0 | 0.00 Modify | 0.36758 | 0.36758 | 0.36758 | 0.0 | 1.19 Other | | 0.06529 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390.00 ave 5390 max 5390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327392.0 ave 327392 max 327392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327392 Ave neighs/atom = 163.69600 Neighbor list builds = 0 Dangerous builds = 0 23669.0869987513 LAMMPS calculation completed