LAMMPS (23 Jun 2022) 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 = 5.4270925 5.4270925 5.4270925 Created orthogonal box = (0 0 0) to (54.270925 54.270925 54.270925) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.270925 54.270925 54.270925) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 159845.963304675 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_774917820956_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.677 | 4.677 | 4.677 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36736.897 -36736.897 -37040 -37040 293.15 293.15 159845.96 159845.96 2025.3811 2025.3811 1000 -36407.43 -36407.43 -36731.111 -36731.111 313.05228 313.05228 160421.32 160421.32 546.10313 546.10313 Loop time of 150.034 on 1 procs for 1000 steps with 8000 atoms Performance: 0.576 ns/day, 41.676 hours/ns, 6.665 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 | 148.25 | 148.25 | 148.25 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21517 | 0.21517 | 0.21517 | 0.0 | 0.14 Output | 0.00030294 | 0.00030294 | 0.00030294 | 0.0 | 0.00 Modify | 1.3966 | 1.3966 | 1.3966 | 0.0 | 0.93 Other | | 0.1668 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36407.43 -36407.43 -36731.111 -36731.111 313.05228 313.05228 160421.32 160421.32 546.10313 546.10313 2000 -36439.847 -36439.847 -36727.937 -36727.937 278.62954 278.62954 160398.09 160398.09 648.38411 648.38411 Loop time of 166.878 on 1 procs for 1000 steps with 8000 atoms Performance: 0.518 ns/day, 46.355 hours/ns, 5.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.87 | 164.87 | 164.87 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2325 | 0.2325 | 0.2325 | 0.0 | 0.14 Output | 0.00042027 | 0.00042027 | 0.00042027 | 0.0 | 0.00 Modify | 1.5962 | 1.5962 | 1.5962 | 0.0 | 0.96 Other | | 0.1826 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373548 ave 373548 max 373548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373548 Ave neighs/atom = 46.6935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36439.847 -36439.847 -36727.937 -36727.937 278.62954 278.62954 160398.09 160398.09 648.38411 648.38411 3000 -36423.907 -36423.907 -36729.953 -36729.953 295.99638 295.99638 160404.52 160404.52 661.64896 661.64896 Loop time of 166.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.518 ns/day, 46.369 hours/ns, 5.991 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.91 | 164.91 | 164.91 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23156 | 0.23156 | 0.23156 | 0.0 | 0.14 Output | 0.00034456 | 0.00034456 | 0.00034456 | 0.0 | 0.00 Modify | 1.6023 | 1.6023 | 1.6023 | 0.0 | 0.96 Other | | 0.1827 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373320 ave 373320 max 373320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373320 Ave neighs/atom = 46.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36508.836 -36508.836 -36768.062 -36768.062 250.71319 250.71319 160513.86 160513.86 -547.62046 -547.62046 4000 -36514.689 -36514.689 -36778.564 -36778.564 255.21029 255.21029 160351.24 160351.24 329.64101 329.64101 Loop time of 166.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.518 ns/day, 46.375 hours/ns, 5.990 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.93 | 164.93 | 164.93 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23242 | 0.23242 | 0.23242 | 0.0 | 0.14 Output | 0.00028488 | 0.00028488 | 0.00028488 | 0.0 | 0.00 Modify | 1.6021 | 1.6021 | 1.6021 | 0.0 | 0.96 Other | | 0.1829 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371842 ave 371842 max 371842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371842 Ave neighs/atom = 46.48025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36514.689 -36514.689 -36778.564 -36778.564 255.21029 255.21029 160351.24 160351.24 329.64101 329.64101 5000 -36514.732 -36514.732 -36777.799 -36777.799 254.42878 254.42878 160403.94 160403.94 -73.840557 -73.840557 Loop time of 156.216 on 1 procs for 1000 steps with 8000 atoms Performance: 0.553 ns/day, 43.393 hours/ns, 6.401 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 | 154.36 | 154.36 | 154.36 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.219 | 0.219 | 0.219 | 0.0 | 0.14 Output | 0.0002355 | 0.0002355 | 0.0002355 | 0.0 | 0.00 Modify | 1.4607 | 1.4607 | 1.4607 | 0.0 | 0.94 Other | | 0.1714 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371736 ave 371736 max 371736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371736 Ave neighs/atom = 46.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.90093551213, Press = 70.7386011395628 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36514.732 -36514.732 -36777.799 -36777.799 254.42878 254.42878 160403.94 160403.94 -73.840557 -73.840557 6000 -36509.991 -36509.991 -36772.186 -36772.186 253.58543 253.58543 160427.53 160427.53 -163.41357 -163.41357 Loop time of 152.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.567 ns/day, 42.317 hours/ns, 6.564 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 | 150.52 | 150.52 | 150.52 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21358 | 0.21358 | 0.21358 | 0.0 | 0.14 Output | 0.0002429 | 0.0002429 | 0.0002429 | 0.0 | 0.00 Modify | 1.4367 | 1.4367 | 1.4367 | 0.0 | 0.94 Other | | 0.168 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371876 ave 371876 max 371876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371876 Ave neighs/atom = 46.4845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.772320208018, Press = -2.31389750181761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36509.991 -36509.991 -36772.186 -36772.186 253.58543 253.58543 160427.53 160427.53 -163.41357 -163.41357 7000 -36516.876 -36516.876 -36774.193 -36774.193 248.86754 248.86754 160436.56 160436.56 -164.82117 -164.82117 Loop time of 144.415 on 1 procs forcs for 1000 steps with 8000 atoms Performance: 0.521 ns/day, 46.060 hours/ns, 6.031 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.77 | 163.77 | 163.77 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22871 | 0.22871 | 0.22871 | 0.0 | 0.14 Output | 0.00025469 | 0.00025469 | 0.00025469 | 0.0 | 0.00 Modify | 1.6398 | 1.6398 | 1.6398 | 0.0 | 0.99 Other | | 0.1794 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375292 ave 375292 max 375292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375292 Ave neighs/atom = 46.9115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.117155238959, Press = 18.3341539947994 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36349.93 -36349.93 -36686.622 -36686.622 325.63522 325.63522 160648.69 160648.69 -423.29161 -423.29161 8000 -36338.914 -36338.914 -36686.872 -36686.872 336.53183 336.53183 160533.97 160533.97 394.17437 394.17437 Loop time of 161.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.536 ns/day, 44.806 hours/ns, 6.200 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 | 159.32 | 159.32 | 159.32 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22429 | 0.22429 | 0.22429 | 0.0 | 0.14 Output | 0.00039936 | 0.00039936 | 0.00039936 | 0.0 | 0.00 Modify | 1.5799 | 1.5799 | 1.5799 | 0.0 | 0.98 Other | | 0.1776 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374778 ave 374778 max 374778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374778 Ave neighs/atom = 46.84725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.070943870207, Press = 11.8233670324268 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36338.914 -36338.914 -36686.872 -36686.872 336.53183 336.53183 160533.97 160533.97 394.17437 394.17437 9000 -36350.058 -36350.058 -36689.209 -36689.209 328.01429 328.01429 160633.55 160633.55 -237.10442 -237.10442 Loop time of 148.889 on 1 procs for 1000 steps with 8000 atoms Performance: 0.580 ns/day, 41.358 hours/ns, 6.716 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 | 147.11 | 147.11 | 147.11 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20808 | 0.20808 | 0.20808 | 0.0 | 0.14 Output | 0.00025692 | 0.00025692 | 0.00025692 | 0.0 | 0.00 Modify | 1.4051 | 1.4051 | 1.4051 | 0.0 | 0.94 Other | | 0.1638 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374778 ave 374778 max 374778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374778 Ave neighs/atom = 46.84725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035697821178, Press = 3.35263885436439 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36350.058 -36350.058 -36689.209 -36689.209 328.01429 328.01429 160633.55 160633.55 -237.10442 -237.10442 10000 -36341.698 -36341.698 -36690.28 -36690.28 337.13589 337.13589 160656.71 160656.71 -238.76279 -238.76279 Loop time of 164.106 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.585 hours/ns, 6.094 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 | 162.09 | 162.09 | 162.09 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22691 | 0.22691 | 0.22691 | 0.0 | 0.14 Output | 0.00029043 | 0.00029043 | 0.00029043 | 0.0 | 0.00 Modify | 1.6072 | 1.6072 | 1.6072 | 0.0 | 0.98 Other | | 0.18 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374690 ave 374690 max 374690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374690 Ave neighs/atom = 46.83625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.156312469057, Press = 12.701340465916 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36341.698 -36341.698 -36690.28 -36690.28 337.13589 337.13589 160656.71 160656.71 -238.76279 -238.76279 11000 -36344.822 -36344.822 -36688.341 -36688.341 332.23867 332.23867 160428.52 160428.52 1005.3895 1005.3895 Loop time of 164.892 on 1 procs for 1000 steps with 8000 atoms Performance: 0.524 ns/day, 45.803 hours/ns, 6.065 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 | 162.86 | 162.86 | 162.86 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22664 | 0.22664 | 0.22664 | 0.0 | 0.14 Output | 0.00024225 | 0.00024225 | 0.00024225 | 0.0 | 0.00 Modify | 1.6246 | 1.6246 | 1.6246 | 0.0 | 0.99 Other | | 0.1805 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374304 ave 374304 max 374304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374304 Ave neighs/atom = 46.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.205027782076, Press = 3.35279882312471 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36344.822 -36344.822 -36688.341 -36688.341 332.23867 332.23867 160428.52 160428.52 1005.3895 1005.3895 12000 -36339.417 -36339.417 -36697.465 -36697.465 346.29057 346.29057 160707.32 160707.32 -525.02128 -525.02128 Loop time of 163.573 on 1 procs for 1000 steps with 8000 atoms Performance: 0.528 ns/day, 45.437 hours/ns, 6.113 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 | 161.57 | 161.57 | 161.57 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22477 | 0.22477 | 0.22477 | 0.0 | 0.14 Output | 0.00033059 | 0.00033059 | 0.00033059 | 0.0 | 0.00 Modify | 1.5934 | 1.5934 | 1.5934 | 0.0 | 0.97 Other | | 0.1797 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374840 ave 374840 max 374840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374840 Ave neighs/atom = 46.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.469395069492, Press = 3.26611338429492 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36339.417 -36339.417 -36697.465 -36697.465 346.29057 346.29057 160707.32 160707.32 -525.02128 -525.02128 13000 -36344.812 -36344.812 -36694.283 -36694.283 337.99519 337.99519 160555.47 160555.47 308.24359 308.24359 Loop time of 165.734 on 1 procs for 1000 steps with 8000 atoms Performance: 0.521 ns/day, 46.037 hours/ns, 6.034 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.69 | 163.69 | 163.69 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22677 | 0.22677 | 0.22677 | 0.0 | 0.14 Output | 0.00024766 | 0.00024766 | 0.00024766 | 0.0 | 0.00 Modify | 1.6368 | 1.6368 | 1.6368 | 0.0 | 0.99 Other | | 0.1825 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373632 ave 373632 max 373632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373632 Ave neighs/atom = 46.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446847514614, Press = 6.45369563319612 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36344.812 -36344.812 -36694.283 -36694.283 337.99519 337.99519 160555.47 160555.47 308.24359 308.24359 14000 -36351.599 -36351.599 -36694.278 -36694.278 331.42669 331.42669 160540.47 160540.47 369.09742 369.09742 Loop time of 143.903 on 1 procs for 1000 steps with 8000 atoms Performance: 0.600 ns/day, 39.973 hours/ns, 6.949 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.21 | 142.21 | 142.21 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20571 | 0.20571 | 0.20571 | 0.0 | 0.14 Output | 0.00024923 | 0.00024923 | 0.00024923 | 0.0 | 0.00 Modify | 1.3313 | 1.3313 | 1.3313 | 0.0 | 0.93 Other | | 0.1584 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374328 ave 374328 max 374328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374328 Ave neighs/atom = 46.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474736885899, Press = 2.27617445849372 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36351.599 -36351.599 -36694.278 -36694.278 331.42669 331.42669 160540.47 160540.47 369.09742 369.09742 15000 -36340.695 -36340.695 -36690.865 -36690.865 338.67162 338.67162 160635.92 160635.92 -184.33104 -184.33104 Loop time of 146.307 on 1 procs for 1000 steps with 8000 atoms Performance: 0.591 ns/day, 40.641 hours/ns, 6.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.58 | 144.58 | 144.58 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20647 | 0.20647 | 0.20647 | 0.0 | 0.14 Output | 0.00037203 | 0.00037203 | 0.00037203 | 0.0 | 0.00 Modify | 1.3621 | 1.3621 | 1.3621 | 0.0 | 0.93 Other | | 0.1622 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374402 ave 374402 max 374402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374402 Ave neighs/atom = 46.80025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.45822252832, Press = 3.24684393081814 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36340.695 -36340.695 -36690.865 -36690.865 338.67162 338.67162 160635.92 160635.92 -184.33104 -184.33104 16000 -36348.814 -36348.814 -36688.475 -36688.475 328.50776 328.50776 160589.67 160589.67 8.2732282 8.2732282 Loop time of 167.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.516 ns/day, 46.467 hours/ns, 5.978 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 | 165.21 | 165.21 | 165.21 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23152 | 0.23152 | 0.23152 | 0.0 | 0.14 Output | 0.00036587 | 0.00036587 | 0.00036587 | 0.0 | 0.00 Modify | 1.6497 | 1.6497 | 1.6497 | 0.0 | 0.99 Other | | 0.1834 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374374 ave 374374 max 374374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374374 Ave neighs/atom = 46.79675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.529211728958, Press = 3.07595500701362 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36348.814 -36348.814 -36688.475 -36688.475 328.50776 328.50776 160589.67 160589.67 8.2732282 8.2732282 17000 -36343.928 -36343.928 -36689.291 -36689.291 334.02284 334.02284 160613.94 160613.94 -94.279177 -94.279177 Loop time of 161.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.536 ns/day, 44.778 hours/ns, 6.203 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.23 | 159.23 | 159.23 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22121 | 0.22121 | 0.22121 | 0.0 | 0.14 Output | 0.0002457 | 0.0002457 | 0.0002457 | 0.0 | 0.00 Modify | 1.5734 | 1.5734 | 1.5734 | 0.0 | 0.98 Other | | 0.1784 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374894 ave 374894 max 374894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374894 Ave neighs/atom = 46.86175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.533533486967, Press = 2.20704289998064 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36343.928 -36343.928 -36689.291 -36689.291 334.02284 334.02284 160613.94 160613.94 -94.279177 -94.279177 18000 -36343.998 -36343.998 -36690.304 -36690.304 334.93439 334.93439 160657.26 160657.26 -398.00461 -398.00461 Loop time of 165.532 on 1 procs for 1000 steps with 8000 atoms Performance: 0.522 ns/day, 45.981 hours/ns, 6.041 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 | 163.49 | 163.49 | 163.49 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22854 | 0.22854 | 0.22854 | 0.0 | 0.14 Output | 0.00025633 | 0.00025633 | 0.00025633 | 0.0 | 0.00 Modify | 1.6273 | 1.6273 | 1.6273 | 0.0 | 0.98 Other | | 0.1824 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374410 ave 374410 max 374410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374410 Ave neighs/atom = 46.80125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.509683632507, Press = 2.78450501034814 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36343.998 -36343.998 -36690.304 -36690.304 334.93439 334.93439 160657.26 160657.26 -398.00461 -398.00461 19000 -36346.638 -36346.638 -36689.016 -36689.016 331.1355 331.1355 160416.55 160416.55 1090.3097 1090.3097 Loop time of 167.372 on 1 procs for 1000 steps with 8000 atoms Performance: 0.516 ns/day, 46.492 hours/ns, 5.975 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 | 165.3 | 165.3 | 165.3 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23138 | 0.23138 | 0.23138 | 0.0 | 0.14 Output | 0.00029537 | 0.00029537 | 0.00029537 | 0.0 | 0.00 Modify | 1.653 | 1.653 | 1.653 | 0.0 | 0.99 Other | | 0.1851 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374682 ave 374682 max 374682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374682 Ave neighs/atom = 46.83525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.459068335096, Press = 2.80402214334941 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36346.638 -36346.638 -36689.016 -36689.016 331.1355 331.1355 160416.55 160416.55 1090.3097 1090.3097 20000 -36349.122 -36349.122 -36693.974 -36693.974 333.52829 333.52829 160653.79 160653.79 -327.45371 -327.45371 Loop time of 167.743 on 1 procs for 1000 steps with 8000 atoms Performance: 0.515 ns/day, 46.595 hours/ns, 5.961 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 | 165.67 | 165.67 | 165.67 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23314 | 0.23314 | 0.23314 | 0.0 | 0.14 Output | 0.00025014 | 0.00025014 | 0.00025014 | 0.0 | 0.00 Modify | 1.6593 | 1.6593 | 1.6593 | 0.0 | 0.99 Other | | 0.1838 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374992 ave 374992 max 374992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374992 Ave neighs/atom = 46.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44111531189, Press = 0.849782192544608 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36349.122 -36349.122 -36693.974 -36693.974 333.52829 333.52829 160653.79 160653.79 -327.45371 -327.45371 21000 -36345.061 -36345.061 -36689.612 -36689.612 333.23666 333.23666 160602.68 160602.68 -54.801158 -54.801158 Loop time of 159.731 on 1 procs for 1000 steps with 8000 atoms Performance: 0.541 ns/day, 44.370 hours/ns, 6.261 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 | 157.79 | 157.79 | 157.79 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22307 | 0.22307 | 0.22307 | 0.0 | 0.14 Output | 0.00028846 | 0.00028846 | 0.00028846 | 0.0 | 0.00 Modify | 1.5442 | 1.5442 | 1.5442 | 0.0 | 0.97 Other | | 0.1767 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374296 ave 374296 max 374296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374296 Ave neighs/atom = 46.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46156179183, Press = 2.87292742566685 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36345.061 -36345.061 -36689.612 -36689.612 333.23666 333.23666 160602.68 160602.68 -54.801158 -54.801158 22000 -36345.203 -36345.203 -36690.115 -36690.115 333.58661 333.58661 160508.26 160508.26 517.59211 517.59211 Loop time of 167.426 on 1 procs for 1000 steps with 8000 atoms Performance: 0.516 ns/day, 46.507 hours/ns, 5.973 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.36 | 165.36 | 165.36 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23199 | 0.23199 | 0.23199 | 0.0 | 0.14 Output | 0.00030326 | 0.00030326 | 0.00030326 | 0.0 | 0.00 Modify | 1.6496 | 1.6496 | 1.6496 | 0.0 | 0.99 Other | | 0.1862 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374552 ave 374552 max 374552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374552 Ave neighs/atom = 46.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.484470335778, Press = 1.06533925328868 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36345.203 -36345.203 -36690.115 -36690.115 333.58661 333.58661 160508.26 160508.26 517.59211 517.59211 23000 -36351.388 -36351.388 -36698.604 -36698.604 335.81409 335.81409 160731.65 160731.65 -828.52279 -828.52279 Loop time of 155.011 on 1 procs for 1000 steps with 8000 atoms Performance: 0.557 ns/day, 43.058 hours/ns, 6.451 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 | 153.13 | 153.13 | 153.13 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21949 | 0.21949 | 0.21949 | 0.0 | 0.14 Output | 0.00025454 | 0.00025454 | 0.00025454 | 0.0 | 0.00 Modify | 1.4877 | 1.4877 | 1.4877 | 0.0 | 0.96 Other | | 0.1723 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374624 ave 374624 max 374624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374624 Ave neighs/atom = 46.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.507613842524, Press = 1.26096890955861 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36351.388 -36351.388 -36698.604 -36698.604 335.81409 335.81409 160731.65 160731.65 -828.52279 -828.52279 24000 -36343.359 -36343.359 -36685.843 -36685.843 331.23777 331.23777 160531.6 160531.6 393.94247 393.94247 Loop time of 166.311 on 1 procs for 1000 steps with 8000 atoms Performance: 0.520 ns/day, 46.198 hours/ns, 6.013 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 | 164.27 | 164.27 | 164.27 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23 | 0.23 | 0.23 | 0.0 | 0.14 Output | 0.0003792 | 0.0003792 | 0.0003792 | 0.0 | 0.00 Modify | 1.6271 | 1.6271 | 1.6271 | 0.0 | 0.98 Other | | 0.182 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373976 ave 373976 max 373976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373976 Ave neighs/atom = 46.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446220959374, Press = 2.87701426979906 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36343.359 -36343.359 -36685.843 -36685.843 331.23777 331.23777 160531.6 160531.6 393.94247 393.94247 25000 -36348.18 -36348.18 -36691.808 -36691.808 332.3437 332.3437 160532.68 160532.68 321.6358 321.6358 Loop time of 161.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.534 ns/day, 44.917 hours/ns, 6.184 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 | 159.72 | 159.72 | 159.72 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22587 | 0.22587 | 0.22587 | 0.0 | 0.14 Output | 0.00029105 | 0.00029105 | 0.00029105 | 0.0 | 0.00 Modify | 1.5756 | 1.5756 | 1.5756 | 0.0 | 0.97 Other | | 0.1791 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374946 ave 374946 max 374946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374946 Ave neighs/atom = 46.86825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.386996885572, Press = 0.164335676334474 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36348.18 -36348.18 -36691.808 -36691.808 332.3437 332.3437 160532.68 160532.68 321.6358 321.6358 26000 -36341.193 -36341.193 -36689.966 -36689.966 337.32098 337.32098 160698.83 160698.83 -529.14375 -529.14375 Loop time of 142.791 on 1 procs for 1000 steps with 8000 atoms Performance: 0.605 ns/day, 39.664 hours/ns, 7.003 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.11 | 141.11 | 141.11 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19691 | 0.19691 | 0.19691 | 0.0 | 0.14 Output | 0.00024124 | 0.00024124 | 0.00024124 | 0.0 | 0.00 Modify | 1.3254 | 1.3254 | 1.3254 | 0.0 | 0.93 Other | | 0.1592 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374468 ave 374468 max 374468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374468 Ave neighs/atom = 46.8085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.324543496707, Press = 1.99829088483614 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36341.193 -36341.193 -36689.966 -36689.966 337.32098 337.32098 160698.83 160698.83 -529.14375 -529.14375 27000 -36346.657 -36346.657 -36691.616 -36691.616 333.63225 333.63225 160522.58 160522.58 432.21354 432.21354 Loop time of 142.944 on 1 procs for 1000 steps with 8000 atoms Performance: 0.604 ns/day, 39.707 hours/ns, 6.996 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 | 141.26 | 141.26 | 141.26 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19962 | 0.19962 | 0.19962 | 0.0 | 0.14 Output | 0.00028803 | 0.00028803 | 0.00028803 | 0.0 | 0.00 Modify | 1.3283 | 1.3283 | 1.3283 | 0.0 | 0.93 Other | | 0.1596 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374172 ave 374172 max 374172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374172 Ave neighs/atom = 46.7715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.358872904733, Press = 1.72206034123673 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36346.657 -36346.657 -36691.616 -36691.616 333.63225 333.63225 160522.58 160522.58 432.21354 432.21354 28000 -36343.999 -36343.999 -36690.002 -36690.002 334.64138 334.64138 160615.56 160615.56 -83.018213 -83.018213 Loop time of 142.802 on 1 procs for 1000 steps with 8000 atoms Performance: 0.605 ns/day, 39.667 hours/ns, 7.003 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 | 141.12 | 141.12 | 141.12 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19756 | 0.19756 | 0.19756 | 0.0 | 0.14 Output | 0.00029042 | 0.00029042 | 0.00029042 | 0.0 | 0.00 Modify | 1.3249 | 1.3249 | 1.3249 | 0.0 | 0.93 Other | | 0.1614 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374704 ave 374704 max 374704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374704 Ave neighs/atom = 46.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.369814142337, Press = 0.868564533684798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36343.999 -36343.999 -36690.002 -36690.002 334.64138 334.64138 160615.56 160615.56 -83.018213 -83.018213 29000 -36350.519 -36350.519 -36687.992 -36687.992 326.39176 326.39176 160673.34 160673.34 -437.06431 -437.06431 Loop time of 142.314 on 1 procs for 1000 steps with 8000 atoms Performance: 0.607 ns/day, 39.532 hours/ns, 7.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.64 | 140.64 | 140.64 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19618 | 0.19618 | 0.19618 | 0.0 | 0.14 Output | 0.00029737 | 0.00029737 | 0.00029737 | 0.0 | 0.00 Modify | 1.3198 | 1.3198 | 1.3198 | 0.0 | 0.93 Other | | 0.1601 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374542 ave 374542 max 374542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374542 Ave neighs/atom = 46.81775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306426713987, Press = 1.89215436669355 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36350.519 -36350.519 -36687.992 -36687.992 326.39176 326.39176 160673.34 160673.34 -437.06431 -437.06431 30000 -36348.462 -36348.462 -36690.333 -36690.333 330.64528 330.64528 160327.14 160327.14 1617.8353 1617.8353 Loop time of 142.154 on 1 procs for 1000 steps with 8000 atoms Performance: 0.608 ns/day, 39.487 hours/ns, 7.035 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.48 | 140.48 | 140.48 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19452 | 0.19452 | 0.19452 | 0.0 | 0.14 Output | 0.00024024 | 0.00024024 | 0.00024024 | 0.0 | 0.00 Modify | 1.3151 | 1.3151 | 1.3151 | 0.0 | 0.93 Other | | 0.1608 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374258 ave 374258 max 374258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374258 Ave neighs/atom = 46.78225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.279012451571, Press = 1.85385122226787 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36348.462 -36348.462 -36690.333 -36690.333 330.64528 330.64528 160327.14 160327.14 1617.8353 1617.8353 31000 -36343.634 -36343.634 -36687.75 -36687.75 332.81628 332.81628 160684.97 160684.97 -518.42021 -518.42021 Loop time of 142.596 on 1 procs for 1000 steps with 8000 atoms Performance: 0.606 ns/day, 39.610 hours/ns, 7.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.92 | 140.92 | 140.92 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19551 | 0.19551 | 0.19551 | 0.0 | 0.14 Output | 0.00024269 | 0.00024269 | 0.00024269 | 0.0 | 0.00 Modify | 1.3238 | 1.3238 | 1.3238 | 0.0 | 0.93 Other | | 0.1595 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375106 ave 375106 max 375106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375106 Ave neighs/atom = 46.88825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.252773009071, Press = 0.308644092331543 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36343.634 -36343.634 -36687.75 -36687.75 332.81628 332.81628 160684.97 160684.97 -518.42021 -518.42021 32000 -36346.395 -36346.395 -36694.034 -36694.034 336.22371 336.22371 160622.36 160622.36 -87.196711 -87.196711 Loop time of 142.058 on 1 procs for 1000 steps with 8000 atoms Performance: 0.608 ns/day, 39.461 hours/ns, 7.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.39 | 140.39 | 140.39 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19617 | 0.19617 | 0.19617 | 0.0 | 0.14 Output | 0.00023928 | 0.00023928 | 0.00023928 | 0.0 | 0.00 Modify | 1.3163 | 1.3163 | 1.3163 | 0.0 | 0.93 Other | | 0.1592 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374250 ave 374250 max 374250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374250 Ave neighs/atom = 46.78125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.256687459762, Press = 1.9592120109482 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36346.395 -36346.395 -36694.034 -36694.034 336.22371 336.22371 160622.36 160622.36 -87.196711 -87.196711 33000 -36339.075 -36339.075 -36686.959 -36686.959 336.46026 336.46026 160547.72 160547.72 429.69579 429.69579 Loop time of 142.106 on 1 procs for 1000 steps with 8000 atoms Performance: 0.608 ns/day, 39.474 hours/ns, 7.037 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.44 | 140.44 | 140.44 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19333 | 0.19333 | 0.19333 | 0.0 | 0.14 Output | 0.0002415 | 0.0002415 | 0.0002415 | 0.0 | 0.00 Modify | 1.3161 | 1.3161 | 1.3161 | 0.0 | 0.93 Other | | 0.1606 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374318 ave 374318 max 374318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374318 Ave neighs/atom = 46.78975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.280953469785, Press = 1.21679481710615 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36339.075 -36339.075 -36686.959 -36686.959 336.46026 336.46026 160547.72 160547.72 429.69579 429.69579 34000 -36350.019 -36350.019 -36692.769 -36692.769 331.4951 331.4951 160644.12 160644.12 -323.66866 -323.66866 Loop time of 142.361 on 1 procs for 1000 steps with 8000 atoms Performance: 0.607 ns/day, 39.545 hours/ns, 7.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.69 | 140.69 | 140.69 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19608 | 0.19608 | 0.19608 | 0.0 | 0.14 Output | 0.00024024 | 0.00024024 | 0.00024024 | 0.0 | 0.00 Modify | 1.3178 | 1.3178 | 1.3178 | 0.0 | 0.93 Other | | 0.1603 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374630 ave 374630 max 374630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374630 Ave neighs/atom = 46.82875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.307932785031, Press = 0.90075653702637 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36350.019 -36350.019 -36692.769 -36692.769 331.4951 331.4951 160644.12 160644.12 -323.66866 -323.66866 35000 -36346.175 -36346.175 -36688.429 -36688.429 331.01587 331.01587 160593.49 160593.49 49.250562 49.250562 Loop time of 141.143 on 1 procs for 1000 steps with 8000 atoms Performance: 0.612 ns/day, 39.206 hours/ns, 7.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.48 | 139.48 | 139.48 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19321 | 0.19321 | 0.19321 | 0.0 | 0.14 Output | 0.00022741 | 0.00022741 | 0.00022741 | 0.0 | 0.00 Modify | 1.3089 | 1.3089 | 1.3089 | 0.0 | 0.93 Other | | 0.16 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374414 ave 374414 max 374414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374414 Ave neighs/atom = 46.80175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.313959283878, Press = 1.96730682829068 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36346.175 -36346.175 -36688.429 -36688.429 331.01587 331.01587 160593.49 160593.49 49.250562 49.250562 36000 -36345.004 -36345.004 -36686.716 -36686.716 330.49137 330.49137 160473.78 160473.78 702.11728 702.11728 Loop time of 135.927 on 1 procs for 1000 steps with 8000 atoms Performance: 0.636 ns/day, 37.758 hours/ns, 7.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.31 | 134.31 | 134.31 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19138 | 0.19138 | 0.19138 | 0.0 | 0.14 Output | 0.00035307 | 0.00035307 | 0.00035307 | 0.0 | 0.00 Modify | 1.268 | 1.268 | 1.268 | 0.0 | 0.93 Other | | 0.1549 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374880 ave 374880 max 374880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374880 Ave neighs/atom = 46.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.303058029599, Press = 0.31195478939917 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36345.004 -36345.004 -36686.716 -36686.716 330.49137 330.49137 160473.78 160473.78 702.11728 702.11728 37000 -36349.074 -36349.074 -36689.861 -36689.861 329.59721 329.59721 160763.35 160763.35 -1088.2134 -1088.2134 Loop time of 135.828 on 1 procs for 1000 steps with 8000 atoms Performance: 0.636 ns/day, 37.730 hours/ns, 7.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.21 | 134.21 | 134.21 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18991 | 0.18991 | 0.18991 | 0.0 | 0.14 Output | 0.00029432 | 0.00029432 | 0.00029432 | 0.0 | 0.00 Modify | 1.269 | 1.269 | 1.269 | 0.0 | 0.93 Other | | 0.1548 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375086 ave 375086 max 375086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375086 Ave neighs/atom = 46.88575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.296875873469, Press = 1.03245267883968 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36349.074 -36349.074 -36689.861 -36689.861 329.59721 329.59721 160763.35 160763.35 -1088.2134 -1088.2134 38000 -36344.634 -36344.634 -36689.412 -36689.412 333.45686 333.45686 160575.23 160575.23 180.06733 180.06733 Loop time of 136.235 on 1 procs for 1000 steps with 8000 atoms Performance: 0.634 ns/day, 37.843 hours/ns, 7.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.61 | 134.61 | 134.61 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19217 | 0.19217 | 0.19217 | 0.0 | 0.14 Output | 0.00053291 | 0.00053291 | 0.00053291 | 0.0 | 0.00 Modify | 1.2722 | 1.2722 | 1.2722 | 0.0 | 0.93 Other | | 0.1562 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374328 ave 374328 max 374328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374328 Ave neighs/atom = 46.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.291808347354, Press = 1.51672918863199 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36344.634 -36344.634 -36689.412 -36689.412 333.45686 333.45686 160575.23 160575.23 180.06733 180.06733 39000 -36346.612 -36346.612 -36691.104 -36691.104 333.1803 333.1803 160596.93 160596.93 33.645144 33.645144 Loop time of 135.865 on 1 procs for 1000 steps with 8000 atoms Performance: 0.636 ns/day, 37.740 hours/ns, 7.360 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.25 | 134.25 | 134.25 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19251 | 0.19251 | 0.19251 | 0.0 | 0.14 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 1.2694 | 1.2694 | 1.2694 | 0.0 | 0.93 Other | | 0.1551 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374426 ave 374426 max 374426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374426 Ave neighs/atom = 46.80325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.313750302087, Press = 0.784402699147358 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36346.612 -36346.612 -36691.104 -36691.104 333.1803 333.1803 160596.93 160596.93 33.645144 33.645144 40000 -36343.615 -36343.615 -36690.888 -36690.888 335.86997 335.86997 160688.89 160688.89 -474.43001 -474.43001 Loop time of 135.755 on 1 procs for 1000 steps with 8000 atoms Performance: 0.636 ns/day, 37.710 hours/ns, 7.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.14 | 134.14 | 134.14 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19272 | 0.19272 | 0.19272 | 0.0 | 0.14 Output | 0.00022741 | 0.00022741 | 0.00022741 | 0.0 | 0.00 Modify | 1.2676 | 1.2676 | 1.2676 | 0.0 | 0.93 Other | | 0.1552 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374482 ave 374482 max 374482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374482 Ave neighs/atom = 46.81025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.3079313511, Press = 1.26259072690758 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36343.615 -36343.615 -36690.888 -36690.888 335.86997 335.86997 160688.89 160688.89 -474.43001 -474.43001 41000 -36346.948 -36346.948 -36692.009 -36692.009 333.73038 333.73038 160439.21 160439.21 1017.2084 1017.2084 Loop time of 135.912 on 1 procs for 1000 steps with 8000 atoms Performance: 0.636 ns/day, 37.753 hours/ns, 7.358 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.29 | 134.29 | 134.29 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19168 | 0.19168 | 0.19168 | 0.0 | 0.14 Output | 0.00022818 | 0.00022818 | 0.00022818 | 0.0 | 0.00 Modify | 1.2733 | 1.2733 | 1.2733 | 0.0 | 0.94 Other | | 0.1559 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373920 ave 373920 max 373920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373920 Ave neighs/atom = 46.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.329560447921, Press = 1.04257474718482 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36346.948 -36346.948 -36692.009 -36692.009 333.73038 333.73038 160439.21 160439.21 1017.2084 1017.2084 42000 -36346.877 -36346.877 -36694.672 -36694.672 336.37511 336.37511 160686.1 160686.1 -580.87272 -580.87272 Loop time of 135.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.636 ns/day, 37.719 hours/ns, 7.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.17 | 134.17 | 134.17 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19206 | 0.19206 | 0.19206 | 0.0 | 0.14 Output | 0.00022805 | 0.00022805 | 0.00022805 | 0.0 | 0.00 Modify | 1.2698 | 1.2698 | 1.2698 | 0.0 | 0.94 Other | | 0.1541 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374442 ave 374442 max 374442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374442 Ave neighs/atom = 46.80525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.363390359778, Press = 0.499788794189553 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36346.877 -36346.877 -36694.672 -36694.672 336.37511 336.37511 160686.1 160686.1 -580.87272 -580.87272 43000 -36342.708 -36342.708 -36689.308 -36689.308 335.21895 335.21895 160610.1 160610.1 -84.657168 -84.657168 Loop time of 136.025 on 1 procs for 1000 steps with 8000 atoms Performance: 0.635 ns/day, 37.785 hours/ns, 7.352 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.41 | 134.41 | 134.41 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19164 | 0.19164 | 0.19164 | 0.0 | 0.14 Output | 0.00028858 | 0.00028858 | 0.00028858 | 0.0 | 0.00 Modify | 1.2718 | 1.2718 | 1.2718 | 0.0 | 0.94 Other | | 0.1554 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374198 ave 374198 max 374198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374198 Ave neighs/atom = 46.77475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353757683891, Press = 1.23930713682967 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36342.708 -36342.708 -36689.308 -36689.308 335.21895 335.21895 160610.1 160610.1 -84.657168 -84.657168 44000 -36343.5 -36343.5 -36688.509 -36688.509 333.67948 333.67948 160580.82 160580.82 119.46449 119.46449 Loop time of 135.956 on 1 procs for 1000 steps with 8000 atoms Performance: 0.635 ns/day, 37.766 hours/ns, 7.355 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.34 | 134.34 | 134.34 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19036 | 0.19036 | 0.19036 | 0.0 | 0.14 Output | 0.00022858 | 0.00022858 | 0.00022858 | 0.0 | 0.00 Modify | 1.2694 | 1.2694 | 1.2694 | 0.0 | 0.93 Other | | 0.1552 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374600 ave 374600 max 374600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374600 Ave neighs/atom = 46.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.308788363002, Press = 0.817445769574724 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36343.5 -36343.5 -36688.509 -36688.509 333.67948 333.67948 160580.82 160580.82 119.46449 119.46449 45000 -36350.19 -36350.19 -36691.657 -36691.657 330.2546 330.2546 160654.38 160654.38 -438.26066 -438.26066 Loop time of 135.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.636 ns/day, 37.758 hours/ns, 7.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.32 | 134.32 | 134.32 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19107 | 0.19107 | 0.19107 | 0.0 | 0.14 Output | 0.00022975 | 0.00022975 | 0.00022975 | 0.0 | 0.00 Modify | 1.2665 | 1.2665 | 1.2665 | 0.0 | 0.93 Other | | 0.1549 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374658 ave 374658 max 374658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374658 Ave neighs/atom = 46.83225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.28753324603, Press = 0.914003116742882 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36350.19 -36350.19 -36691.657 -36691.657 330.2546 330.2546 160654.38 160654.38 -438.26066 -438.26066 46000 -36342.793 -36342.793 -36689.089 -36689.089 334.92529 334.92529 160527.63 160527.63 442.36564 442.36564 Loop time of 136.039 on 1 procs for 1000 steps with 8000 atoms Performance: 0.635 ns/day, 37.789 hours/ns, 7.351 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.42 | 134.42 | 134.42 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1917 | 0.1917 | 0.1917 | 0.0 | 0.14 Output | 0.00022638 | 0.00022638 | 0.00022638 | 0.0 | 0.00 Modify | 1.2728 | 1.2728 | 1.2728 | 0.0 | 0.94 Other | | 0.1555 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374426 ave 374426 max 374426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374426 Ave neighs/atom = 46.80325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.312924314444, Press = 1.07364038614473 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36342.793 -36342.793 -36689.089 -36689.089 334.92529 334.92529 160527.63 160527.63 442.36564 442.36564 47000 -36349.232 -36349.232 -36693.08 -36693.08 332.5576 332.5576 160574.36 160574.36 84.532075 84.532075 Loop time of 135.906 on 1 procs for 1000 steps with 8000 atoms Performance: 0.636 ns/day, 37.752 hours/ns, 7.358 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.29 | 134.29 | 134.29 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19293 | 0.19293 | 0.19293 | 0.0 | 0.14 Output | 0.00028767 | 0.00028767 | 0.00028767 | 0.0 | 0.00 Modify | 1.2681 | 1.2681 | 1.2681 | 0.0 | 0.93 Other | | 0.1547 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374744 ave 374744 max 374744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374744 Ave neighs/atom = 46.843 Neighbor list builds = 0 Dangerous builds = 0 160598.005928382 LAMMPS calculation completed