LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5657198 3.5657198 3.5657198 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657198 35.657198 35.657198) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657198 35.657198 35.657198) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 45335.8374670428 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_751442731010_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 = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58723.778 -58723.778 -58985.523 -58985.523 253.15 253.15 45335.837 45335.837 6166.8782 6166.8782 1000 -58438.003 -58438.003 -58711.764 -58711.764 264.77196 264.77196 45559.982 45559.982 -2497.9383 -2497.9383 Loop time of 127.714 on 1 procs for 1000 steps with 8000 atoms Performance: 0.677 ns/day, 35.476 hours/ns, 7.830 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 | 126.95 | 126.95 | 126.95 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093133 | 0.093133 | 0.093133 | 0.0 | 0.07 Output | 0.0011088 | 0.0011088 | 0.0011088 | 0.0 | 0.00 Modify | 0.5793 | 0.5793 | 0.5793 | 0.0 | 0.45 Other | | 0.0947 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58438.003 -58438.003 -58711.764 -58711.764 264.77196 264.77196 45559.982 45559.982 -2497.9383 -2497.9383 2000 -58464.596 -58464.596 -58716.159 -58716.159 243.30235 243.30235 45521.792 45521.792 399.54374 399.54374 Loop time of 134.449 on 1 procs for 1000 steps with 8000 atoms Performance: 0.643 ns/day, 37.347 hours/ns, 7.438 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 | 133.62 | 133.62 | 133.62 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098061 | 0.098061 | 0.098061 | 0.0 | 0.07 Output | 0.00017423 | 0.00017423 | 0.00017423 | 0.0 | 0.00 Modify | 0.62149 | 0.62149 | 0.62149 | 0.0 | 0.46 Other | | 0.1075 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24452e+06 ave 1.24452e+06 max 1.24452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1244524 Ave neighs/atom = 155.56550 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 = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58464.596 -58464.596 -58716.159 -58716.159 243.30235 243.30235 45521.792 45521.792 399.54374 399.54374 3000 -58453.719 -58453.719 -58713.63 -58713.63 251.37656 251.37656 45517.769 45517.769 1123.1471 1123.1471 Loop time of 142.018 on 1 procs for 1000 steps with 8000 atoms Performance: 0.608 ns/day, 39.449 hours/ns, 7.041 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 | 141.19 | 141.19 | 141.19 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096571 | 0.096571 | 0.096571 | 0.0 | 0.07 Output | 0.00016638 | 0.00016638 | 0.00016638 | 0.0 | 0.00 Modify | 0.63493 | 0.63493 | 0.63493 | 0.0 | 0.45 Other | | 0.09747 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24651e+06 ave 1.24651e+06 max 1.24651e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246506 Ave neighs/atom = 155.81325 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 = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58369.318 -58369.318 -58679.038 -58679.038 299.54927 299.54927 45575.129 45575.129 -1608.8732 -1608.8732 4000 -58371.867 -58371.867 -58676.524 -58676.524 294.65352 294.65352 45575.539 45575.539 -1829.7581 -1829.7581 Loop time of 142.025 on 1 procs for 1000 steps with 8000 atoms Performance: 0.608 ns/day, 39.451 hours/ns, 7.041 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 | 141.17 | 141.17 | 141.17 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099377 | 0.099377 | 0.099377 | 0.0 | 0.07 Output | 0.00018843 | 0.00018843 | 0.00018843 | 0.0 | 0.00 Modify | 0.64666 | 0.64666 | 0.64666 | 0.0 | 0.46 Other | | 0.1107 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24354e+06 ave 1.24354e+06 max 1.24354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1243544 Ave neighs/atom = 155.44300 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 = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58371.867 -58371.867 -58676.524 -58676.524 294.65352 294.65352 45575.539 45575.539 -1829.7581 -1829.7581 5000 -58376.75 -58376.75 -58670.696 -58670.696 284.29317 284.29317 45564.754 45564.754 -801.70212 -801.70212 Loop time of 150.101 on 1 procs for 1000 steps with 8000 atoms Performance: 0.576 ns/day, 41.695 hours/ns, 6.662 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 | 149.12 | 149.12 | 149.12 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13418 | 0.13418 | 0.13418 | 0.0 | 0.09 Output | 0.00016481 | 0.00016481 | 0.00016481 | 0.0 | 0.00 Modify | 0.70421 | 0.70421 | 0.70421 | 0.0 | 0.47 Other | | 0.141 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24299e+06 ave 1.24299e+06 max 1.24299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1242994 Ave neighs/atom = 155.37425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.017547817667, Press = 952.706744906132 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58376.75 -58376.75 -58670.696 -58670.696 284.29317 284.29317 45564.754 45564.754 -801.70212 -801.70212 6000 -58367.073 -58367.073 -58671.713 -58671.713 294.63685 294.63685 45534.332 45534.332 2513.713 2513.713 Loop time of 148.464 on 1 procs for 1000 steps with 8000 atoms Performance: 0.582 ns/day, 41.240 hours/ns, 6.736 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 | 147.56 | 147.56 | 147.56 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10206 | 0.10206 | 0.10206 | 0.0 | 0.07 Output | 0.0001337 | 0.0001337 | 0.0001337 | 0.0 | 0.00 Modify | 0.69021 | 0.69021 | 0.69021 | 0.0 | 0.46 Other | | 0.1164 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24298e+06 ave 1.24298e+06 max 1.24298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1242982 Ave neighs/atom = 155.37275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.774094838471, Press = 130.581646549913 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58367.073 -58367.073 -58671.713 -58671.713 294.63685 294.63685 45534.332 45534.332 2513.713 2513.713 7000 -58378.121 -58378.121 -58678.346 -58678.346 290.36659 290.36659 45513.285 45513.285 4191.1581 4191.1581 Loop time of 137.275 on 1 procs for 1000 steps with 8000 atoms Performance: 0.629 ns/day, 38.132 hours/ns, 7.285 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 | 136.42 | 136.42 | 136.42 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 0.07 Output | 0.00027355 | 0.00027355 | 0.00027355 | 0.0 | 0.00 Modify | 0.64379 | 0.64379 | 0.64379 | 0.0 | 0.47 Other | | 0.1087 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24468e+06 ave 1.24468e+06 max 1.24468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1244676 Ave neighs/atom = 155.58450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.962362045138, Press = 30.3279016970417 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58378.121 -58378.121 -58678.346 -58678.346 290.36659 290.36659 45513.285 45513.285 4191.1581 4191.1581 8000 -58368.737 -58368.737 -58673.729 -58673.729 294.97697 294.97697 45547.026 45547.026 1202.776 1202.776 Loop time of 145.309 on 1 procs for 1000 steps with 8000 atoms Performance: 0.595 ns/day, 40.364 hours/ns, 6.882 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 | 144.44 | 144.44 | 144.44 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.07 Output | 0.00013353 | 0.00013353 | 0.00013353 | 0.0 | 0.00 Modify | 0.66971 | 0.66971 | 0.66971 | 0.0 | 0.46 Other | | 0.1035 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24506e+06 ave 1.24506e+06 max 1.24506e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245064 Ave neighs/atom = 155.63300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.088006406161, Press = 6.85995094683688 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58368.737 -58368.737 -58673.729 -58673.729 294.97697 294.97697 45547.026 45547.026 1202.776 1202.776 9000 -58374.355 -58374.355 -58675.505 -58675.505 291.26079 291.26079 45561.766 45561.766 -426.65436 -426.65436 Loop time of 150.062 on 1 procs for 1000 steps with 8000 atoms Performance: 0.576 ns/day, 41.684 hours/ns, 6.664 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 | 149.18 | 149.18 | 149.18 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10077 | 0.10077 | 0.10077 | 0.0 | 0.07 Output | 0.00016906 | 0.00016906 | 0.00016906 | 0.0 | 0.00 Modify | 0.6835 | 0.6835 | 0.6835 | 0.0 | 0.46 Other | | 0.1011 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24431e+06 ave 1.24431e+06 max 1.24431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1244306 Ave neighs/atom = 155.53825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.014199328984, Press = 3.58186887974405 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58374.355 -58374.355 -58675.505 -58675.505 291.26079 291.26079 45561.766 45561.766 -426.65436 -426.65436 10000 -58375.68 -58375.68 -58670.97 -58670.97 285.59319 285.59319 45574.362 45574.362 -1772.1434 -1772.1434 Loop time of 149.826 on 1 procs for 1000 steps with 8000 atoms Performance: 0.577 ns/day, 41.618 hours/ns, 6.674 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 | 148.93 | 148.93 | 148.93 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10123 | 0.10123 | 0.10123 | 0.0 | 0.07 Output | 0.00014343 | 0.00014343 | 0.00014343 | 0.0 | 0.00 Modify | 0.68821 | 0.68821 | 0.68821 | 0.0 | 0.46 Other | | 0.1032 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24351e+06 ave 1.24351e+06 max 1.24351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1243514 Ave neighs/atom = 155.43925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.108870216856, Press = 4.22694508817028 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58375.68 -58375.68 -58670.97 -58670.97 285.59319 285.59319 45574.362 45574.362 -1772.1434 -1772.1434 11000 -58368.825 -58368.825 -58678.877 -58678.877 299.87138 299.87138 45587.685 45587.685 -2909.6198 -2909.6198 Loop time of 149.873 on 1 procs for 1000 steps with 8000 atoms Performance: 0.576 ns/day, 41.631 hours/ns, 6.672 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 | 148.99 | 148.99 | 148.99 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09964 | 0.09964 | 0.09964 | 0.0 | 0.07 Output | 0.00013201 | 0.00013201 | 0.00013201 | 0.0 | 0.00 Modify | 0.68167 | 0.68167 | 0.68167 | 0.0 | 0.45 Other | | 0.09964 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24325e+06 ave 1.24325e+06 max 1.24325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1243252 Ave neighs/atom = 155.40650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.998682966594, Press = 12.1740446826032 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58368.825 -58368.825 -58678.877 -58678.877 299.87138 299.87138 45587.685 45587.685 -2909.6198 -2909.6198 12000 -58377.396 -58377.396 -58677.509 -58677.509 290.25894 290.25894 45562.317 45562.317 -660.90484 -660.90484 Loop time of 149.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.577 ns/day, 41.614 hours/ns, 6.675 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 | 148.93 | 148.93 | 148.93 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099014 | 0.099014 | 0.099014 | 0.0 | 0.07 Output | 0.00015585 | 0.00015585 | 0.00015585 | 0.0 | 0.00 Modify | 0.67975 | 0.67975 | 0.67975 | 0.0 | 0.45 Other | | 0.0986 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24300e+06 ave 1.243e+06 max 1.243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1242996 Ave neighs/atom = 155.37450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.961687843392, Press = 20.4613760444598 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58377.396 -58377.396 -58677.509 -58677.509 290.25894 290.25894 45562.317 45562.317 -660.90484 -660.90484 13000 -58370.124 -58370.124 -58677.102 -58677.102 296.89723 296.89723 45536.875 45536.875 2160.1502 2160.1502 Loop time of 149.947 on 1 procs for 1000 steps with 8000 atoms Performance: 0.576 ns/day, 41.652 hours/ns, 6.669 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 | 149.02 | 149.02 | 149.02 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11307 | 0.11307 | 0.11307 | 0.0 | 0.08 Output | 0.00013253 | 0.00013253 | 0.00013253 | 0.0 | 0.00 Modify | 0.69604 | 0.69604 | 0.69604 | 0.0 | 0.46 Other | | 0.1159 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24338e+06 ave 1.24338e+06 max 1.24338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1243376 Ave neighs/atom = 155.42200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849784487751, Press = 13.8869114298194 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58370.124 -58370.124 -58677.102 -58677.102 296.89723 296.89723 45536.875 45536.875 2160.1502 2160.1502 14000 -58382.092 -58382.092 -58683.627 -58683.627 291.6335 291.6335 45524.28 45524.28 2943.8746 2943.8746 Loop time of 149.811 on 1 procs for 1000 steps with 8000 atoms Performance: 0.577 ns/day, 41.614 hours/ns, 6.675 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 | 148.94 | 148.94 | 148.94 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098563 | 0.098563 | 0.098563 | 0.0 | 0.07 Output | 0.00013809 | 0.00013809 | 0.00013809 | 0.0 | 0.00 Modify | 0.67825 | 0.67825 | 0.67825 | 0.0 | 0.45 Other | | 0.09741 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24431e+06 ave 1.24431e+06 max 1.24431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1244310 Ave neighs/atom = 155.53875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830838851805, Press = 5.32296215965674 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58382.092 -58382.092 -58683.627 -58683.627 291.6335 291.6335 45524.28 45524.28 2943.8746 2943.8746 15000 -58370.183 -58370.183 -58670.261 -58670.261 290.22394 290.22394 45543.696 45543.696 1545.0492 1545.0492 Loop time of 150.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.576 ns/day, 41.700 hours/ns, 6.661 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 | 149.15 | 149.15 | 149.15 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12866 | 0.12866 | 0.12866 | 0.0 | 0.09 Output | 0.00014658 | 0.00014658 | 0.00014658 | 0.0 | 0.00 Modify | 0.71138 | 0.71138 | 0.71138 | 0.0 | 0.47 Other | | 0.1318 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24473e+06 ave 1.24473e+06 max 1.24473e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1244730 Ave neighs/atom = 155.59125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.762489832964, Press = 0.282392244775544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58370.183 -58370.183 -58670.261 -58670.261 290.22394 290.22394 45543.696 45543.696 1545.0492 1545.0492 16000 -58374.039 -58374.039 -58677.252 -58677.252 293.25642 293.25642 45564.101 45564.101 -570.59569 -570.59569 Loop time of 149.806 on 1 procs for 1000 steps with 8000 atoms Performance: 0.577 ns/day, 41.613 hours/ns, 6.675 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 | 148.92 | 148.92 | 148.92 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099945 | 0.099945 | 0.099945 | 0.0 | 0.07 Output | 0.00013342 | 0.00013342 | 0.00013342 | 0.0 | 0.00 Modify | 0.68422 | 0.68422 | 0.68422 | 0.0 | 0.46 Other | | 0.1005 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24397e+06 ave 1.24397e+06 max 1.24397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1243966 Ave neighs/atom = 155.49575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.749894145359, Press = -1.17922520964409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58374.039 -58374.039 -58677.252 -58677.252 293.25642 293.25642 45564.101 45564.101 -570.59569 -570.59569 17000 -58368.546 -58368.546 -58670.564 -58670.564 292.10023 292.10023 45587.818 45587.818 -2637.9464 -2637.9464 Loop time of 149.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.577 ns/day, 41.606 hours/ns, 6.676 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 | 148.9 | 148.9 | 148.9 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098784 | 0.098784 | 0.098784 | 0.0 | 0.07 Output | 0.00014311 | 0.00014311 | 0.00014311 | 0.0 | 0.00 Modify | 0.67877 | 0.67877 | 0.67877 | 0.0 | 0.45 Other | | 0.09761 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24376e+06 ave 1.24376e+06 max 1.24376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1243758 Ave neighs/atom = 155.46975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.799660002546, Press = 0.596175395765613 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58368.546 -58368.546 -58670.564 -58670.564 292.10023 292.10023 45587.818 45587.818 -2637.9464 -2637.9464 18000 -58374.887 -58374.887 -58674.673 -58674.673 289.94223 289.94223 45593.404 45593.404 -3545.6003 -3545.6003 Loop time of 149.824 on 1 procs for 1000 steps with 8000 atoms Performance: 0.577 ns/day, 41.618 hours/ns, 6.674 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 | 148.96 | 148.96 | 148.96 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097396 | 0.097396 | 0.097396 | 0.0 | 0.07 Output | 0.00014351 | 0.00014351 | 0.00014351 | 0.0 | 0.00 Modify | 0.671 | 0.671 | 0.671 | 0.0 | 0.45 Other | | 0.09554 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24559e+06 ave 1.24559e+06 max 1.24559e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245588 Ave neighs/atom = 155.69850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996795835405, Press = -4.5833719840613 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58458.112 -58458.112 -58714.308 -58714.308 247.78276 247.78276 45491.704 45491.704 3524.7391 3524.7391 19000 -58453.799 -58453.799 -58718.975 -58718.975 256.4681 256.4681 45543.791 45543.791 -1622.389 -1622.389 Loop time of 150.165 on 1 procs for 1000 steps with 8000 atoms Performance: 0.575 ns/day, 41.713 hours/ns, 6.659 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 | 149.3 | 149.3 | 149.3 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098587 | 0.098587 | 0.098587 | 0.0 | 0.07 Output | 0.00017175 | 0.00017175 | 0.00017175 | 0.0 | 0.00 Modify | 0.67562 | 0.67562 | 0.67562 | 0.0 | 0.45 Other | | 0.09497 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24760e+06 ave 1.2476e+06 max 1.2476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1247604 Ave neighs/atom = 155.95050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.986185023005, Press = 1.05309683610247 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58453.799 -58453.799 -58718.975 -58718.975 256.4681 256.4681 45543.791 45543.791 -1622.389 -1622.389 20000 -58456.086 -58456.086 -58718.162 -58718.162 253.4697 253.4697 45533.687 45533.687 -613.41139 -613.41139 Loop time of 149.667 on 1 procs for 1000 steps with 8000 atoms Performance: 0.577 ns/day, 41.574 hours/ns, 6.682 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 | 148.76 | 148.76 | 148.76 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099517 | 0.099517 | 0.099517 | 0.0 | 0.07 Output | 0.0001338 | 0.0001338 | 0.0001338 | 0.0 | 0.00 Modify | 0.69225 | 0.69225 | 0.69225 | 0.0 | 0.46 Other | | 0.1117 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24565e+06 ave 1.24565e+06 max 1.24565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245646 Ave neighs/atom = 155.70575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.956875235874, Press = -6.38483782588395 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58456.086 -58456.086 -58718.162 -58718.162 253.4697 253.4697 45533.687 45533.687 -613.41139 -613.41139 21000 -58457.926 -58457.926 -58719.759 -58719.759 253.23578 253.23578 45508.475 45508.475 1842.335 1842.335 Loop time of 150.029 on 1 procs for 1000 steps with 8000 atoms Performance: 0.576 ns/day, 41.675 hours/ns, 6.665 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 | 149.1 | 149.1 | 149.1 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11411 | 0.11411 | 0.11411 | 0.0 | 0.08 Output | 0.00014398 | 0.00014398 | 0.00014398 | 0.0 | 0.00 Modify | 0.7043 | 0.7043 | 0.7043 | 0.0 | 0.47 Other | | 0.1141 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24626e+06 ave 1.24626e+06 max 1.24626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246260 Ave neighs/atom = 155.78250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.984760899425, Press = -0.669833582636474 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58457.926 -58457.926 -58719.759 -58719.759 253.23578 253.23578 45508.475 45508.475 1842.335 1842.335 22000 -58454.52 -58454.52 -58717.985 -58717.985 254.81405 254.81405 45552.248 45552.248 -2422.6344 -2422.6344 Loop time of 149.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.576 ns/day, 41.647 hours/ns, 6.670 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 | 149.04 | 149.04 | 149.04 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10381 | 0.10381 | 0.10381 | 0.0 | 0.07 Output | 0.00013354 | 0.00013354 | 0.00013354 | 0.0 | 0.00 Modify | 0.68396 | 0.68396 | 0.68396 | 0.0 | 0.46 Other | | 0.1005 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24723e+06 ave 1.24723e+06 max 1.24723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1247228 Ave neighs/atom = 155.90350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.958522154456, Press = -2.71506520184532 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58454.52 -58454.52 -58717.985 -58717.985 254.81405 254.81405 45552.248 45552.248 -2422.6344 -2422.6344 23000 -58461.011 -58461.011 -58721.479 -58721.479 251.91475 251.91475 45494.139 45494.139 2989.2668 2989.2668 Loop time of 149.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.576 ns/day, 41.636 hours/ns, 6.672 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 | 148.99 | 148.99 | 148.99 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1029 | 0.1029 | 0.1029 | 0.0 | 0.07 Output | 0.0001402 | 0.0001402 | 0.0001402 | 0.0 | 0.00 Modify | 0.6917 | 0.6917 | 0.6917 | 0.0 | 0.46 Other | | 0.1038 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24571e+06 ave 1.24571e+06 max 1.24571e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245714 Ave neighs/atom = 155.71425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909021184891, Press = -5.70353047111749 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58461.011 -58461.011 -58721.479 -58721.479 251.91475 251.91475 45494.139 45494.139 2989.2668 2989.2668 24000 -58457.949 -58457.949 -58720.17 -58720.17 253.61056 253.61056 45528.301 45528.301 -72.599159 -72.599159 Loop time of 135.942 on 1 procs for 1000 steps with 8000 atoms Performance: 0.636 ns/day, 37.762 hours/ns, 7.356 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 | 135.14 | 135.14 | 135.14 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092833 | 0.092833 | 0.092833 | 0.0 | 0.07 Output | 0.00025853 | 0.00025853 | 0.00025853 | 0.0 | 0.00 Modify | 0.62241 | 0.62241 | 0.62241 | 0.0 | 0.46 Other | | 0.09149 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24783e+06 ave 1.24783e+06 max 1.24783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1247830 Ave neighs/atom = 155.97875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902404252774, Press = 2.82408981911347 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58457.949 -58457.949 -58720.17 -58720.17 253.61056 253.61056 45528.301 45528.301 -72.599159 -72.599159 25000 -58452.268 -58452.268 -58716.083 -58716.083 255.15198 255.15198 45542.305 45542.305 -1311.3099 -1311.3099 Loop time of 122.228 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.952 hours/ns, 8.181 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 | 121.48 | 121.48 | 121.48 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087167 | 0.087167 | 0.087167 | 0.0 | 0.07 Output | 0.00012667 | 0.00012667 | 0.00012667 | 0.0 | 0.00 Modify | 0.57075 | 0.57075 | 0.57075 | 0.0 | 0.47 Other | | 0.08776 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24654e+06 ave 1.24654e+06 max 1.24654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246544 Ave neighs/atom = 155.81800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.870743308474, Press = -3.83907458311269 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58452.268 -58452.268 -58716.083 -58716.083 255.15198 255.15198 45542.305 45542.305 -1311.3099 -1311.3099 26000 -58457.404 -58457.404 -58720.935 -58720.935 254.87756 254.87756 45508.488 45508.488 1719.6957 1719.6957 Loop time of 144.316 on 1 procs for 1000 steps with 8000 atoms Performance: 0.599 ns/day, 40.088 hours/ns, 6.929 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 | 143.48 | 143.48 | 143.48 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0956 | 0.0956 | 0.0956 | 0.0 | 0.07 Output | 0.00013576 | 0.00013576 | 0.00013576 | 0.0 | 0.00 Modify | 0.65339 | 0.65339 | 0.65339 | 0.0 | 0.45 Other | | 0.09109 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24587e+06 ave 1.24587e+06 max 1.24587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245872 Ave neighs/atom = 155.73400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900629222995, Press = -1.41473303645907 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58457.404 -58457.404 -58720.935 -58720.935 254.87756 254.87756 45508.488 45508.488 1719.6957 1719.6957 27000 -58451.248 -58451.248 -58715.937 -58715.937 255.99726 255.99726 45544.407 45544.407 -1526.2746 -1526.2746 Loop time of 125.894 on 1 procs for 1000 steps with 8000 atoms Performance: 0.686 ns/day, 34.971 hours/ns, 7.943 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 | 125.13 | 125.13 | 125.13 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089029 | 0.089029 | 0.089029 | 0.0 | 0.07 Output | 0.00012607 | 0.00012607 | 0.00012607 | 0.0 | 0.00 Modify | 0.58645 | 0.58645 | 0.58645 | 0.0 | 0.47 Other | | 0.08896 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24701e+06 ave 1.24701e+06 max 1.24701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1247014 Ave neighs/atom = 155.87675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.965369087069, Press = -1.27551815309914 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58451.248 -58451.248 -58715.937 -58715.937 255.99726 255.99726 45544.407 45544.407 -1526.2746 -1526.2746 28000 -58456.045 -58456.045 -58717.529 -58717.529 252.89764 252.89764 45515.162 45515.162 1185.4976 1185.4976 Loop time of 124.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.696 ns/day, 34.458 hours/ns, 8.061 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 | 123.3 | 123.3 | 123.3 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08878 | 0.08878 | 0.08878 | 0.0 | 0.07 Output | 0.00012349 | 0.00012349 | 0.00012349 | 0.0 | 0.00 Modify | 0.57559 | 0.57559 | 0.57559 | 0.0 | 0.46 Other | | 0.08473 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24588e+06 ave 1.24588e+06 max 1.24588e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245880 Ave neighs/atom = 155.73500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.991962107379, Press = -4.95146363726777 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58456.045 -58456.045 -58717.529 -58717.529 252.89764 252.89764 45515.162 45515.162 1185.4976 1185.4976 29000 -58459.997 -58459.997 -58718.999 -58718.999 250.49721 250.49721 45502.945 45502.945 2213.3323 2213.3323 Loop time of 128.574 on 1 procs for 1000 steps with 8000 atoms Performance: 0.672 ns/day, 35.715 hours/ns, 7.778 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 | 127.81 | 127.81 | 127.81 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089592 | 0.089592 | 0.089592 | 0.0 | 0.07 Output | 0.00012562 | 0.00012562 | 0.00012562 | 0.0 | 0.00 Modify | 0.59205 | 0.59205 | 0.59205 | 0.0 | 0.46 Other | | 0.08515 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24683e+06 ave 1.24683e+06 max 1.24683e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246826 Ave neighs/atom = 155.85325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.99875662005, Press = 2.8611854931406 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58459.997 -58459.997 -58718.999 -58718.999 250.49721 250.49721 45502.945 45502.945 2213.3323 2213.3323 30000 -58454.475 -58454.475 -58717.26 -58717.26 254.15554 254.15554 45554.175 45554.175 -2550.7532 -2550.7532 Loop time of 130.367 on 1 procs for 1000 steps with 8000 atoms Performance: 0.663 ns/day, 36.213 hours/ns, 7.671 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 | 129.59 | 129.59 | 129.59 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090773 | 0.090773 | 0.090773 | 0.0 | 0.07 Output | 0.00012573 | 0.00012573 | 0.00012573 | 0.0 | 0.00 Modify | 0.60111 | 0.60111 | 0.60111 | 0.0 | 0.46 Other | | 0.08593 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24723e+06 ave 1.24723e+06 max 1.24723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1247226 Ave neighs/atom = 155.90325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.975224808617, Press = -2.60529093957462 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58454.475 -58454.475 -58717.26 -58717.26 254.15554 254.15554 45554.175 45554.175 -2550.7532 -2550.7532 31000 -58461.544 -58461.544 -58720.434 -58720.434 250.38883 250.38883 45502.469 45502.469 2168.45 2168.45 Loop time of 130.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.661 ns/day, 36.303 hours/ns, 7.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.91 | 129.91 | 129.91 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090989 | 0.090989 | 0.090989 | 0.0 | 0.07 Output | 0.00013578 | 0.00013578 | 0.00013578 | 0.0 | 0.00 Modify | 0.60353 | 0.60353 | 0.60353 | 0.0 | 0.46 Other | | 0.08665 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24552e+06 ave 1.24552e+06 max 1.24552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245522 Ave neighs/atom = 155.69025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938945559918, Press = -1.86027881362317 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58461.544 -58461.544 -58720.434 -58720.434 250.38883 250.38883 45502.469 45502.469 2168.45 2168.45 32000 -58460.43 -58460.43 -58724.176 -58724.176 255.08547 255.08547 45535.655 45535.655 -982.75485 -982.75485 Loop time of 130.679 on 1 procs for 1000 steps with 8000 atoms Performance: 0.661 ns/day, 36.300 hours/ns, 7.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.9 | 129.9 | 129.9 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090937 | 0.090937 | 0.090937 | 0.0 | 0.07 Output | 0.00013393 | 0.00013393 | 0.00013393 | 0.0 | 0.00 Modify | 0.60172 | 0.60172 | 0.60172 | 0.0 | 0.46 Other | | 0.08574 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24749e+06 ave 1.24749e+06 max 1.24749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1247486 Ave neighs/atom = 155.93575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938345605902, Press = 0.0609935302975839 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58460.43 -58460.43 -58724.176 -58724.176 255.08547 255.08547 45535.655 45535.655 -982.75485 -982.75485 33000 -58456.399 -58456.399 -58719.835 -58719.835 254.78513 254.78513 45535.436 45535.436 -827.7446 -827.7446 Loop time of 130.745 on 1 procs for 1000 steps with 8000 atoms Performance: 0.661 ns/day, 36.318 hours/ns, 7.648 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 | 129.96 | 129.96 | 129.96 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091654 | 0.091654 | 0.091654 | 0.0 | 0.07 Output | 0.00012707 | 0.00012707 | 0.00012707 | 0.0 | 0.00 Modify | 0.60273 | 0.60273 | 0.60273 | 0.0 | 0.46 Other | | 0.08661 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24649e+06 ave 1.24649e+06 max 1.24649e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246494 Ave neighs/atom = 155.81175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.949299235096, Press = -3.38302834901687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58456.399 -58456.399 -58719.835 -58719.835 254.78513 254.78513 45535.436 45535.436 -827.7446 -827.7446 34000 -58457.678 -58457.678 -58719.023 -58719.023 252.76258 252.76258 45478.756 45478.756 4579.5059 4579.5059 Loop time of 130.165 on 1 procs for 1000 steps with 8000 atoms Performance: 0.664 ns/day, 36.157 hours/ns, 7.683 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 | 129.39 | 129.39 | 129.39 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091108 | 0.091108 | 0.091108 | 0.0 | 0.07 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.59932 | 0.59932 | 0.59932 | 0.0 | 0.46 Other | | 0.08615 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24648e+06 ave 1.24648e+06 max 1.24648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246478 Ave neighs/atom = 155.80975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.943511386615, Press = 1.06539754866272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58457.678 -58457.678 -58719.023 -58719.023 252.76258 252.76258 45478.756 45478.756 4579.5059 4579.5059 35000 -58464.868 -58464.868 -58723.933 -58723.933 250.55757 250.55757 45558.519 45558.519 -3365.1954 -3365.1954 Loop time of 138.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.625 ns/day, 38.422 hours/ns, 7.230 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.51 | 137.51 | 137.51 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093701 | 0.093701 | 0.093701 | 0.0 | 0.07 Output | 0.00012363 | 0.00012363 | 0.00012363 | 0.0 | 0.00 Modify | 0.62724 | 0.62724 | 0.62724 | 0.0 | 0.45 Other | | 0.08948 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24792e+06 ave 1.24792e+06 max 1.24792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1247924 Ave neighs/atom = 155.99050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933507247547, Press = -0.984454389465576 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58464.868 -58464.868 -58723.933 -58723.933 250.55757 250.55757 45558.519 45558.519 -3365.1954 -3365.1954 36000 -58453.098 -58453.098 -58718.399 -58718.399 256.58909 256.58909 45516.33 45516.33 950.58398 950.58398 Loop time of 122.689 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.080 hours/ns, 8.151 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 | 121.96 | 121.96 | 121.96 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086598 | 0.086598 | 0.086598 | 0.0 | 0.07 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.56277 | 0.56277 | 0.56277 | 0.0 | 0.46 Other | | 0.08174 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24603e+06 ave 1.24603e+06 max 1.24603e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246026 Ave neighs/atom = 155.75325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917778941747, Press = -1.97389759020577 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58453.098 -58453.098 -58718.399 -58718.399 256.58909 256.58909 45516.33 45516.33 950.58398 950.58398 37000 -58460.136 -58460.136 -58722.996 -58722.996 254.22821 254.22821 45525.314 45525.314 -43.406448 -43.406448 Loop time of 122.802 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.112 hours/ns, 8.143 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 | 122.07 | 122.07 | 122.07 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086242 | 0.086242 | 0.086242 | 0.0 | 0.07 Output | 0.00012672 | 0.00012672 | 0.00012672 | 0.0 | 0.00 Modify | 0.56159 | 0.56159 | 0.56159 | 0.0 | 0.46 Other | | 0.08065 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24671e+06 ave 1.24671e+06 max 1.24671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246706 Ave neighs/atom = 155.83825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924650631816, Press = -0.00538016783404103 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58460.136 -58460.136 -58722.996 -58722.996 254.22821 254.22821 45525.314 45525.314 -43.406448 -43.406448 38000 -58453.856 -58453.856 -58715.335 -58715.335 252.89309 252.89309 45544.243 45544.243 -1473.4599 -1473.4599 Loop time of 122.328 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 33.980 hours/ns, 8.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.6 | 121.6 | 121.6 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085922 | 0.085922 | 0.085922 | 0.0 | 0.07 Output | 0.00012604 | 0.00012604 | 0.00012604 | 0.0 | 0.00 Modify | 0.5591 | 0.5591 | 0.5591 | 0.0 | 0.46 Other | | 0.081 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24685e+06 ave 1.24685e+06 max 1.24685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246852 Ave neighs/atom = 155.85650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924358773628, Press = -2.30644208590541 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58453.856 -58453.856 -58715.335 -58715.335 252.89309 252.89309 45544.243 45544.243 -1473.4599 -1473.4599 39000 -58459.183 -58459.183 -58721.793 -58721.793 253.98722 253.98722 45478.397 45478.397 4491.9588 4491.9588 Loop time of 122.227 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.952 hours/ns, 8.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.5 | 121.5 | 121.5 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086476 | 0.086476 | 0.086476 | 0.0 | 0.07 Output | 0.00012586 | 0.00012586 | 0.00012586 | 0.0 | 0.00 Modify | 0.56131 | 0.56131 | 0.56131 | 0.0 | 0.46 Other | | 0.08062 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24578e+06 ave 1.24578e+06 max 1.24578e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245782 Ave neighs/atom = 155.72275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911451548007, Press = -0.363368563982008 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58459.183 -58459.183 -58721.793 -58721.793 253.98722 253.98722 45478.397 45478.397 4491.9588 4491.9588 40000 -58455.89 -58455.89 -58719.221 -58719.221 254.68408 254.68408 45562.904 45562.904 -3406.2424 -3406.2424 Loop time of 122.666 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.074 hours/ns, 8.152 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 | 121.93 | 121.93 | 121.93 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086067 | 0.086067 | 0.086067 | 0.0 | 0.07 Output | 0.00011047 | 0.00011047 | 0.00011047 | 0.0 | 0.00 Modify | 0.56138 | 0.56138 | 0.56138 | 0.0 | 0.46 Other | | 0.08497 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24822e+06 ave 1.24822e+06 max 1.24822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1248216 Ave neighs/atom = 156.02700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900830331403, Press = 0.404167159331424 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58455.89 -58455.89 -58719.221 -58719.221 254.68408 254.68408 45562.904 45562.904 -3406.2424 -3406.2424 41000 -58454.616 -58454.616 -58715.671 -58715.671 252.48207 252.48207 45524.026 45524.026 452.2561 452.2561 Loop time of 122.598 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.055 hours/ns, 8.157 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 | 121.87 | 121.87 | 121.87 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086195 | 0.086195 | 0.086195 | 0.0 | 0.07 Output | 0.00012218 | 0.00012218 | 0.00012218 | 0.0 | 0.00 Modify | 0.5607 | 0.5607 | 0.5607 | 0.0 | 0.46 Other | | 0.08068 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24555e+06 ave 1.24555e+06 max 1.24555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245554 Ave neighs/atom = 155.69425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878748682967, Press = -1.81710862175537 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58454.616 -58454.616 -58715.671 -58715.671 252.48207 252.48207 45524.026 45524.026 452.2561 452.2561 42000 -58460.211 -58460.211 -58718.954 -58718.954 250.24652 250.24652 45518.847 45518.847 643.74195 643.74195 Loop time of 122.098 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.916 hours/ns, 8.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.37 | 121.37 | 121.37 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08652 | 0.08652 | 0.08652 | 0.0 | 0.07 Output | 0.00012442 | 0.00012442 | 0.00012442 | 0.0 | 0.00 Modify | 0.56013 | 0.56013 | 0.56013 | 0.0 | 0.46 Other | | 0.08059 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24640e+06 ave 1.2464e+06 max 1.2464e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246396 Ave neighs/atom = 155.79950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.888455183621, Press = -0.134890178854199 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58460.211 -58460.211 -58718.954 -58718.954 250.24652 250.24652 45518.847 45518.847 643.74195 643.74195 43000 -58452.484 -58452.484 -58715.385 -58715.385 254.26759 254.26759 45551.846 45551.846 -2128.9318 -2128.9318 Loop time of 122.463 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 34.017 hours/ns, 8.166 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 | 121.73 | 121.73 | 121.73 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086866 | 0.086866 | 0.086866 | 0.0 | 0.07 Output | 0.00013554 | 0.00013554 | 0.00013554 | 0.0 | 0.00 Modify | 0.5609 | 0.5609 | 0.5609 | 0.0 | 0.46 Other | | 0.08078 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24685e+06 ave 1.24685e+06 max 1.24685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246852 Ave neighs/atom = 155.85650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917464769078, Press = -1.51933483259616 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58452.484 -58452.484 -58715.385 -58715.385 254.26759 254.26759 45551.846 45551.846 -2128.9318 -2128.9318 44000 -58457.237 -58457.237 -58716.595 -58716.595 250.84207 250.84207 45487.275 45487.275 3935.935 3935.935 Loop time of 122.561 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.045 hours/ns, 8.159 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 | 121.81 | 121.81 | 121.81 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087618 | 0.087618 | 0.087618 | 0.0 | 0.07 Output | 0.00013102 | 0.00013102 | 0.00013102 | 0.0 | 0.00 Modify | 0.57167 | 0.57167 | 0.57167 | 0.0 | 0.47 Other | | 0.09525 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24589e+06 ave 1.24589e+06 max 1.24589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245890 Ave neighs/atom = 155.73625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.939037160695, Press = -1.30810373445014 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58457.237 -58457.237 -58716.595 -58716.595 250.84207 250.84207 45487.275 45487.275 3935.935 3935.935 45000 -58456.371 -58456.371 -58718.896 -58718.896 253.90472 253.90472 45546.669 45546.669 -1762.7833 -1762.7833 Loop time of 122.572 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.048 hours/ns, 8.158 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 | 121.83 | 121.83 | 121.83 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088043 | 0.088043 | 0.088043 | 0.0 | 0.07 Output | 0.00023767 | 0.00023767 | 0.00023767 | 0.0 | 0.00 Modify | 0.56365 | 0.56365 | 0.56365 | 0.0 | 0.46 Other | | 0.08697 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24801e+06 ave 1.24801e+06 max 1.24801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1248012 Ave neighs/atom = 156.00150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.955679019058, Press = 0.84662577102944 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58456.371 -58456.371 -58718.896 -58718.896 253.90472 253.90472 45546.669 45546.669 -1762.7833 -1762.7833 46000 -58456.887 -58456.887 -58715.289 -58715.289 249.91731 249.91731 45529.624 45529.624 -74.483466 -74.483466 Loop time of 122.252 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.959 hours/ns, 8.180 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.51 | 121.51 | 121.51 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088214 | 0.088214 | 0.088214 | 0.0 | 0.07 Output | 0.00013461 | 0.00013461 | 0.00013461 | 0.0 | 0.00 Modify | 0.56535 | 0.56535 | 0.56535 | 0.0 | 0.46 Other | | 0.08867 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24615e+06 ave 1.24615e+06 max 1.24615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246154 Ave neighs/atom = 155.76925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.944628649978, Press = -1.54886339516513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58456.887 -58456.887 -58715.289 -58715.289 249.91731 249.91731 45529.624 45529.624 -74.483466 -74.483466 47000 -58465.068 -58465.068 -58723.174 -58723.174 249.63066 249.63066 45514.258 45514.258 994.89638 994.89638 Loop time of 122.303 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 33.973 hours/ns, 8.176 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 | 121.56 | 121.56 | 121.56 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088412 | 0.088412 | 0.088412 | 0.0 | 0.07 Output | 0.00013462 | 0.00013462 | 0.00013462 | 0.0 | 0.00 Modify | 0.56407 | 0.56407 | 0.56407 | 0.0 | 0.46 Other | | 0.0861 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24627e+06 ave 1.24627e+06 max 1.24627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246266 Ave neighs/atom = 155.78325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935480008457, Press = -0.391237358289035 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58465.068 -58465.068 -58723.174 -58723.174 249.63066 249.63066 45514.258 45514.258 994.89638 994.89638 48000 -58454.577 -58454.577 -58718.087 -58718.087 254.857 254.857 45543.773 45543.773 -1424.3852 -1424.3852 Loop time of 122.091 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.914 hours/ns, 8.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.35 | 121.35 | 121.35 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088018 | 0.088018 | 0.088018 | 0.0 | 0.07 Output | 0.00023944 | 0.00023944 | 0.00023944 | 0.0 | 0.00 Modify | 0.56465 | 0.56465 | 0.56465 | 0.0 | 0.46 Other | | 0.08869 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24697e+06 ave 1.24697e+06 max 1.24697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246968 Ave neighs/atom = 155.87100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.922907566051, Press = -0.814788777352982 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58454.577 -58454.577 -58718.087 -58718.087 254.857 254.857 45543.773 45543.773 -1424.3852 -1424.3852 49000 -58459.47 -58459.47 -58717.926 -58717.926 249.96899 249.96899 45510.381 45510.381 1578.7012 1578.7012 Loop time of 122.976 on 1 procs for 1000 steps with 8000 atoms Performance: 0.703 ns/day, 34.160 hours/ns, 8.132 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 | 122.23 | 122.23 | 122.23 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088628 | 0.088628 | 0.088628 | 0.0 | 0.07 Output | 0.00013877 | 0.00013877 | 0.00013877 | 0.0 | 0.00 Modify | 0.56695 | 0.56695 | 0.56695 | 0.0 | 0.46 Other | | 0.08844 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24586e+06 ave 1.24586e+06 max 1.24586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245862 Ave neighs/atom = 155.73275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.910644569765, Press = -1.69302584820841 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58459.47 -58459.47 -58717.926 -58717.926 249.96899 249.96899 45510.381 45510.381 1578.7012 1578.7012 50000 -58453.608 -58453.608 -58715.587 -58715.587 253.37621 253.37621 45529.058 45529.058 -72.716703 -72.716703 Loop time of 122.722 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.089 hours/ns, 8.149 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 | 121.99 | 121.99 | 121.99 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087271 | 0.087271 | 0.087271 | 0.0 | 0.07 Output | 0.00021531 | 0.00021531 | 0.00021531 | 0.0 | 0.00 Modify | 0.56044 | 0.56044 | 0.56044 | 0.0 | 0.46 Other | | 0.08336 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24687e+06 ave 1.24687e+06 max 1.24687e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246870 Ave neighs/atom = 155.85875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90931419056, Press = 0.98677847488888 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58453.608 -58453.608 -58715.587 -58715.587 253.37621 253.37621 45529.058 45529.058 -72.716703 -72.716703 51000 -58459.774 -58459.774 -58716.262 -58716.262 248.06515 248.06515 45544.297 45544.297 -1630.3615 -1630.3615 Loop time of 122.621 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.061 hours/ns, 8.155 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 | 121.89 | 121.89 | 121.89 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087562 | 0.087562 | 0.087562 | 0.0 | 0.07 Output | 0.00012234 | 0.00012234 | 0.00012234 | 0.0 | 0.00 Modify | 0.55961 | 0.55961 | 0.55961 | 0.0 | 0.46 Other | | 0.08424 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24616e+06 ave 1.24616e+06 max 1.24616e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246162 Ave neighs/atom = 155.77025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900811080448, Press = -1.93176173321721 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58459.774 -58459.774 -58716.262 -58716.262 248.06515 248.06515 45544.297 45544.297 -1630.3615 -1630.3615 52000 -58458.903 -58458.903 -58721.775 -58721.775 254.23983 254.23983 45502.071 45502.071 2305.5623 2305.5623 Loop time of 122.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.028 hours/ns, 8.163 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 | 121.77 | 121.77 | 121.77 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087171 | 0.087171 | 0.087171 | 0.0 | 0.07 Output | 0.00013251 | 0.00013251 | 0.00013251 | 0.0 | 0.00 Modify | 0.56078 | 0.56078 | 0.56078 | 0.0 | 0.46 Other | | 0.08366 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24586e+06 ave 1.24586e+06 max 1.24586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245858 Ave neighs/atom = 155.73225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90835799161, Press = -0.286838847701047 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58458.903 -58458.903 -58721.775 -58721.775 254.23983 254.23983 45502.071 45502.071 2305.5623 2305.5623 53000 -58457.551 -58457.551 -58722.155 -58722.155 255.91483 255.91483 45547.663 45547.663 -2012.8959 -2012.8959 Loop time of 123.079 on 1 procs for 1000 steps with 8000 atoms Performance: 0.702 ns/day, 34.189 hours/ns, 8.125 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 | 122.35 | 122.35 | 122.35 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087297 | 0.087297 | 0.087297 | 0.0 | 0.07 Output | 0.00012568 | 0.00012568 | 0.00012568 | 0.0 | 0.00 Modify | 0.55847 | 0.55847 | 0.55847 | 0.0 | 0.45 Other | | 0.08414 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24755e+06 ave 1.24755e+06 max 1.24755e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1247546 Ave neighs/atom = 155.94325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.888198471635, Press = -0.432046478145158 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58457.551 -58457.551 -58722.155 -58722.155 255.91483 255.91483 45547.663 45547.663 -2012.8959 -2012.8959 54000 -58460.796 -58460.796 -58717.639 -58717.639 248.40881 248.40881 45515.772 45515.772 1064.7108 1064.7108 Loop time of 122.712 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.087 hours/ns, 8.149 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 | 121.98 | 121.98 | 121.98 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087384 | 0.087384 | 0.087384 | 0.0 | 0.07 Output | 0.00012843 | 0.00012843 | 0.00012843 | 0.0 | 0.00 Modify | 0.56074 | 0.56074 | 0.56074 | 0.0 | 0.46 Other | | 0.08363 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24607e+06 ave 1.24607e+06 max 1.24607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246074 Ave neighs/atom = 155.75925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.886437346512, Press = -1.6325445258502 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58460.796 -58460.796 -58717.639 -58717.639 248.40881 248.40881 45515.772 45515.772 1064.7108 1064.7108 55000 -58455.118 -58455.118 -58716.12 -58716.12 252.43137 252.43137 45519.205 45519.205 930.08069 930.08069 Loop time of 122.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.064 hours/ns, 8.155 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 | 121.9 | 121.9 | 121.9 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087377 | 0.087377 | 0.087377 | 0.0 | 0.07 Output | 0.00013556 | 0.00013556 | 0.00013556 | 0.0 | 0.00 Modify | 0.55909 | 0.55909 | 0.55909 | 0.0 | 0.46 Other | | 0.0847 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24668e+06 ave 1.24668e+06 max 1.24668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246682 Ave neighs/atom = 155.83525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.87263229431, Press = 0.495966157574207 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58455.118 -58455.118 -58716.12 -58716.12 252.43137 252.43137 45519.205 45519.205 930.08069 930.08069 56000 -58457.859 -58457.859 -58721.69 -58721.69 255.16701 255.16701 45554.363 45554.363 -2836.3646 -2836.3646 Loop time of 122.517 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.032 hours/ns, 8.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.79 | 121.79 | 121.79 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087342 | 0.087342 | 0.087342 | 0.0 | 0.07 Output | 0.00013172 | 0.00013172 | 0.00013172 | 0.0 | 0.00 Modify | 0.55813 | 0.55813 | 0.55813 | 0.0 | 0.46 Other | | 0.08384 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24658e+06 ave 1.24658e+06 max 1.24658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246582 Ave neighs/atom = 155.82275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.87443773184, Press = -1.44854217426486 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58457.859 -58457.859 -58721.69 -58721.69 255.16701 255.16701 45554.363 45554.363 -2836.3646 -2836.3646 57000 -58455.145 -58455.145 -58716.387 -58716.387 252.66361 252.66361 45500.303 45500.303 2654.8762 2654.8762 Loop time of 122.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.703 ns/day, 34.136 hours/ns, 8.137 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 | 122.15 | 122.15 | 122.15 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087052 | 0.087052 | 0.087052 | 0.0 | 0.07 Output | 0.00024641 | 0.00024641 | 0.00024641 | 0.0 | 0.00 Modify | 0.56105 | 0.56105 | 0.56105 | 0.0 | 0.46 Other | | 0.08736 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24573e+06 ave 1.24573e+06 max 1.24573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245726 Ave neighs/atom = 155.71575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.892897014856, Press = -0.648689168617413 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58455.145 -58455.145 -58716.387 -58716.387 252.66361 252.66361 45500.303 45500.303 2654.8762 2654.8762 58000 -58452.704 -58452.704 -58718.831 -58718.831 257.38842 257.38842 45541.011 45541.011 -1334.821 -1334.821 Loop time of 122.949 on 1 procs for 1000 steps with 8000 atoms Performance: 0.703 ns/day, 34.153 hours/ns, 8.133 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 | 122.22 | 122.22 | 122.22 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087843 | 0.087843 | 0.087843 | 0.0 | 0.07 Output | 0.00013297 | 0.00013297 | 0.00013297 | 0.0 | 0.00 Modify | 0.55877 | 0.55877 | 0.55877 | 0.0 | 0.45 Other | | 0.08385 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24701e+06 ave 1.24701e+06 max 1.24701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1247012 Ave neighs/atom = 155.87650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902661246411, Press = -0.0222004765585802 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58452.704 -58452.704 -58718.831 -58718.831 257.38842 257.38842 45541.011 45541.011 -1334.821 -1334.821 59000 -58456.216 -58456.216 -58716.715 -58716.715 251.94458 251.94458 45527.388 45527.388 -7.4217232 -7.4217232 Loop time of 122.079 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.911 hours/ns, 8.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.34 | 121.34 | 121.34 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088358 | 0.088358 | 0.088358 | 0.0 | 0.07 Output | 0.00014412 | 0.00014412 | 0.00014412 | 0.0 | 0.00 Modify | 0.5632 | 0.5632 | 0.5632 | 0.0 | 0.46 Other | | 0.08526 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24616e+06 ave 1.24616e+06 max 1.24616e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246164 Ave neighs/atom = 155.77050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934638192886, Press = -1.14941669199307 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58456.216 -58456.216 -58716.715 -58716.715 251.94458 251.94458 45527.388 45527.388 -7.4217232 -7.4217232 60000 -58453.119 -58453.119 -58717.18 -58717.18 255.38951 255.38951 45525.404 45525.404 211.20608 211.20608 Loop time of 122.273 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.965 hours/ns, 8.178 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.52 | 121.52 | 121.52 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089959 | 0.089959 | 0.089959 | 0.0 | 0.07 Output | 0.00012452 | 0.00012452 | 0.00012452 | 0.0 | 0.00 Modify | 0.57588 | 0.57588 | 0.57588 | 0.0 | 0.47 Other | | 0.08544 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24640e+06 ave 1.2464e+06 max 1.2464e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246396 Ave neighs/atom = 155.79950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.948979177779, Press = -0.276978616611947 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58453.119 -58453.119 -58717.18 -58717.18 255.38951 255.38951 45525.404 45525.404 211.20608 211.20608 61000 -58460.063 -58460.063 -58715.872 -58715.872 247.409 247.409 45531.149 45531.149 -361.43873 -361.43873 Loop time of 122.928 on 1 procs for 1000 steps with 8000 atoms Performance: 0.703 ns/day, 34.147 hours/ns, 8.135 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 | 122.2 | 122.2 | 122.2 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086958 | 0.086958 | 0.086958 | 0.0 | 0.07 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.00 Modify | 0.55906 | 0.55906 | 0.55906 | 0.0 | 0.45 Other | | 0.08468 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24646e+06 ave 1.24646e+06 max 1.24646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246458 Ave neighs/atom = 155.80725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.966500176831, Press = -0.756785047023146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58460.063 -58460.063 -58715.872 -58715.872 247.409 247.409 45531.149 45531.149 -361.43873 -361.43873 62000 -58452.892 -58452.892 -58717.219 -58717.219 255.64802 255.64802 45526.191 45526.191 295.09422 295.09422 Loop time of 122.525 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.035 hours/ns, 8.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.79 | 121.79 | 121.79 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087764 | 0.087764 | 0.087764 | 0.0 | 0.07 Output | 0.00013482 | 0.00013482 | 0.00013482 | 0.0 | 0.00 Modify | 0.55894 | 0.55894 | 0.55894 | 0.0 | 0.46 Other | | 0.08434 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24626e+06 ave 1.24626e+06 max 1.24626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246260 Ave neighs/atom = 155.78250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.972501890646, Press = -0.579195916177902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58452.892 -58452.892 -58717.219 -58717.219 255.64802 255.64802 45526.191 45526.191 295.09422 295.09422 63000 -58459.123 -58459.123 -58723.728 -58723.728 255.91593 255.91593 45525.654 45525.654 -39.867555 -39.867555 Loop time of 122.486 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.024 hours/ns, 8.164 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.76 | 121.76 | 121.76 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087124 | 0.087124 | 0.087124 | 0.0 | 0.07 Output | 0.00012883 | 0.00012883 | 0.00012883 | 0.0 | 0.00 Modify | 0.55863 | 0.55863 | 0.55863 | 0.0 | 0.46 Other | | 0.08269 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24645e+06 ave 1.24645e+06 max 1.24645e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246448 Ave neighs/atom = 155.80600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.968961807695, Press = -0.585750991767395 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58459.123 -58459.123 -58723.728 -58723.728 255.91593 255.91593 45525.654 45525.654 -39.867555 -39.867555 64000 -58453.887 -58453.887 -58716.992 -58716.992 254.46534 254.46534 45529.058 45529.058 -138.31104 -138.31104 Loop time of 122.215 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.949 hours/ns, 8.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.49 | 121.49 | 121.49 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087518 | 0.087518 | 0.087518 | 0.0 | 0.07 Output | 0.00012241 | 0.00012241 | 0.00012241 | 0.0 | 0.00 Modify | 0.55733 | 0.55733 | 0.55733 | 0.0 | 0.46 Other | | 0.08373 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24677e+06 ave 1.24677e+06 max 1.24677e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246770 Ave neighs/atom = 155.84625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.95867790593, Press = -0.658530141334771 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58453.887 -58453.887 -58716.992 -58716.992 254.46534 254.46534 45529.058 45529.058 -138.31104 -138.31104 65000 -58460.152 -58460.152 -58718.544 -58718.544 249.90776 249.90776 45525.463 45525.463 43.037849 43.037849 Loop time of 122.509 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.030 hours/ns, 8.163 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 | 121.78 | 121.78 | 121.78 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08754 | 0.08754 | 0.08754 | 0.0 | 0.07 Output | 0.00012544 | 0.00012544 | 0.00012544 | 0.0 | 0.00 Modify | 0.55856 | 0.55856 | 0.55856 | 0.0 | 0.46 Other | | 0.08312 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24627e+06 ave 1.24627e+06 max 1.24627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246274 Ave neighs/atom = 155.78425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942655402739, Press = -0.502384371322298 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58460.152 -58460.152 -58718.544 -58718.544 249.90776 249.90776 45525.463 45525.463 43.037849 43.037849 66000 -58458.146 -58458.146 -58717.833 -58717.833 251.15929 251.15929 45532.951 45532.951 -566.02586 -566.02586 Loop time of 122.975 on 1 procs for 1000 steps with 8000 atoms Performance: 0.703 ns/day, 34.160 hours/ns, 8.132 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 | 122.24 | 122.24 | 122.24 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087782 | 0.087782 | 0.087782 | 0.0 | 0.07 Output | 0.00014433 | 0.00014433 | 0.00014433 | 0.0 | 0.00 Modify | 0.55922 | 0.55922 | 0.55922 | 0.0 | 0.45 Other | | 0.08342 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24626e+06 ave 1.24626e+06 max 1.24626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246256 Ave neighs/atom = 155.78200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.941962761779, Press = -0.796935236577143 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58458.146 -58458.146 -58717.833 -58717.833 251.15929 251.15929 45532.951 45532.951 -566.02586 -566.02586 67000 -58456.786 -58456.786 -58719.073 -58719.073 253.67422 253.67422 45514.358 45514.358 1306.9857 1306.9857 Loop time of 122.032 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.898 hours/ns, 8.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.3 | 121.3 | 121.3 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086817 | 0.086817 | 0.086817 | 0.0 | 0.07 Output | 0.00025242 | 0.00025242 | 0.00025242 | 0.0 | 0.00 Modify | 0.55904 | 0.55904 | 0.55904 | 0.0 | 0.46 Other | | 0.08355 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24617e+06 ave 1.24617e+06 max 1.24617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246170 Ave neighs/atom = 155.77125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934097151524, Press = -0.659212321892689 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58456.786 -58456.786 -58719.073 -58719.073 253.67422 253.67422 45514.358 45514.358 1306.9857 1306.9857 68000 -58459.986 -58459.986 -58717.905 -58717.905 249.44971 249.44971 45538.476 45538.476 -1214.7511 -1214.7511 Loop time of 123.941 on 1 procs for 1000 steps with 8000 atoms Performance: 0.697 ns/day, 34.428 hours/ns, 8.068 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 | 123.17 | 123.17 | 123.17 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090578 | 0.090578 | 0.090578 | 0.0 | 0.07 Output | 0.00013545 | 0.00013545 | 0.00013545 | 0.0 | 0.00 Modify | 0.58218 | 0.58218 | 0.58218 | 0.0 | 0.47 Other | | 0.0989 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24691e+06 ave 1.24691e+06 max 1.24691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246914 Ave neighs/atom = 155.86425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.940658774927, Press = -0.0876787825660248 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58459.986 -58459.986 -58717.905 -58717.905 249.44971 249.44971 45538.476 45538.476 -1214.7511 -1214.7511 69000 -58455.609 -58455.609 -58718.417 -58718.417 254.17831 254.17831 45532.572 45532.572 -525.72384 -525.72384 Loop time of 122.393 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 33.998 hours/ns, 8.170 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 | 121.65 | 121.65 | 121.65 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08703 | 0.08703 | 0.08703 | 0.0 | 0.07 Output | 0.00013763 | 0.00013763 | 0.00013763 | 0.0 | 0.00 Modify | 0.56532 | 0.56532 | 0.56532 | 0.0 | 0.46 Other | | 0.09069 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24592e+06 ave 1.24592e+06 max 1.24592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245922 Ave neighs/atom = 155.74025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.939449167475, Press = -1.6855092735467 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58455.609 -58455.609 -58718.417 -58718.417 254.17831 254.17831 45532.572 45532.572 -525.72384 -525.72384 70000 -58461.356 -58461.356 -58719.292 -58719.292 249.46687 249.46687 45497.697 45497.697 2809.6542 2809.6542 Loop time of 122.779 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.105 hours/ns, 8.145 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 | 122.01 | 122.01 | 122.01 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087673 | 0.087673 | 0.087673 | 0.0 | 0.07 Output | 0.00013051 | 0.00013051 | 0.00013051 | 0.0 | 0.00 Modify | 0.57999 | 0.57999 | 0.57999 | 0.0 | 0.47 Other | | 0.1025 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24621e+06 ave 1.24621e+06 max 1.24621e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246212 Ave neighs/atom = 155.77650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.922554363486, Press = 0.257134222178777 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58461.356 -58461.356 -58719.292 -58719.292 249.46687 249.46687 45497.697 45497.697 2809.6542 2809.6542 71000 -58455.297 -58455.297 -58716.788 -58716.788 252.90486 252.90486 45550.938 45550.938 -2169.8385 -2169.8385 Loop time of 122.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 33.992 hours/ns, 8.172 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.62 | 121.62 | 121.62 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087124 | 0.087124 | 0.087124 | 0.0 | 0.07 Output | 0.0001335 | 0.0001335 | 0.0001335 | 0.0 | 0.00 Modify | 0.5695 | 0.5695 | 0.5695 | 0.0 | 0.47 Other | | 0.09333 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24749e+06 ave 1.24749e+06 max 1.24749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1247494 Ave neighs/atom = 155.93675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914935856029, Press = -0.645731109411931 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58455.297 -58455.297 -58716.788 -58716.788 252.90486 252.90486 45550.938 45550.938 -2169.8385 -2169.8385 72000 -58451.549 -58451.549 -58716.647 -58716.647 256.39298 256.39298 45523.959 45523.959 536.99461 536.99461 Loop time of 122.276 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.965 hours/ns, 8.178 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.52 | 121.52 | 121.52 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089564 | 0.089564 | 0.089564 | 0.0 | 0.07 Output | 0.00010996 | 0.00010996 | 0.00010996 | 0.0 | 0.00 Modify | 0.57559 | 0.57559 | 0.57559 | 0.0 | 0.47 Other | | 0.09272 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24547e+06 ave 1.24547e+06 max 1.24547e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245468 Ave neighs/atom = 155.68350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911186624464, Press = -0.741879668190969 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58451.549 -58451.549 -58716.647 -58716.647 256.39298 256.39298 45523.959 45523.959 536.99461 536.99461 73000 -58458.681 -58458.681 -58719.364 -58719.364 252.12248 252.12248 45526.217 45526.217 100.83426 100.83426 Loop time of 122.637 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.066 hours/ns, 8.154 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.9 | 121.9 | 121.9 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087723 | 0.087723 | 0.087723 | 0.0 | 0.07 Output | 0.00012605 | 0.00012605 | 0.00012605 | 0.0 | 0.00 Modify | 0.56505 | 0.56505 | 0.56505 | 0.0 | 0.46 Other | | 0.08638 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24637e+06 ave 1.24637e+06 max 1.24637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246370 Ave neighs/atom = 155.79625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924579061846, Press = -0.338407332506512 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -58458.681 -58458.681 -58719.364 -58719.364 252.12248 252.12248 45526.217 45526.217 100.83426 100.83426 74000 -58455.504 -58455.504 -58718.302 -58718.302 254.16848 254.16848 45538.246 45538.246 -1051.1983 -1051.1983 Loop time of 122.684 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.079 hours/ns, 8.151 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 | 121.95 | 121.95 | 121.95 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086788 | 0.086788 | 0.086788 | 0.0 | 0.07 Output | 0.00012454 | 0.00012454 | 0.00012454 | 0.0 | 0.00 Modify | 0.56191 | 0.56191 | 0.56191 | 0.0 | 0.46 Other | | 0.08509 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24667e+06 ave 1.24667e+06 max 1.24667e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246668 Ave neighs/atom = 155.83350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945368163395, Press = -0.872180019121527 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -58455.504 -58455.504 -58718.302 -58718.302 254.16848 254.16848 45538.246 45538.246 -1051.1983 -1051.1983 75000 -58452.096 -58452.096 -58715.357 -58715.357 254.61547 254.61547 45498.189 45498.189 2953.3706 2953.3706 Loop time of 122.994 on 1 procs for 1000 steps with 8000 atoms Performance: 0.702 ns/day, 34.165 hours/ns, 8.130 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 | 122.26 | 122.26 | 122.26 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087281 | 0.087281 | 0.087281 | 0.0 | 0.07 Output | 0.00012425 | 0.00012425 | 0.00012425 | 0.0 | 0.00 Modify | 0.56356 | 0.56356 | 0.56356 | 0.0 | 0.46 Other | | 0.08599 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24634e+06 ave 1.24634e+06 max 1.24634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246338 Ave neighs/atom = 155.79225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954984132007, Press = -0.562186965277073 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -58452.096 -58452.096 -58715.357 -58715.357 254.61547 254.61547 45498.189 45498.189 2953.3706 2953.3706 76000 -58458.071 -58458.071 -58719.616 -58719.616 252.95692 252.95692 45551.295 45551.295 -2429.9349 -2429.9349 Loop time of 122.132 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.926 hours/ns, 8.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.41 | 121.41 | 121.41 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086549 | 0.086549 | 0.086549 | 0.0 | 0.07 Output | 0.00013649 | 0.00013649 | 0.00013649 | 0.0 | 0.00 Modify | 0.55627 | 0.55627 | 0.55627 | 0.0 | 0.46 Other | | 0.08387 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24704e+06 ave 1.24704e+06 max 1.24704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1247040 Ave neighs/atom = 155.88000 Neighbor list builds = 0 Dangerous builds = 0 45527.0704446957 LAMMPS calculation completed ery 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -58287.576 -58287.576 -58637.857 -58637.857 338.77873 338.77873 45573.696 45573.696 1283.8958 1283.8958 77000 -58291.468 -58291.468 -58636.382 -58636.382 333.58835 333.58835 45601.312 45601.312 -1341.9519 -1341.9519 Loop time of 121.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.709 ns/day, 33.847 hours/ns, 8.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.12 | 121.12 | 121.12 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086124 | 0.086124 | 0.086124 | 0.0 | 0.07 Output | 0.00016496 | 0.00016496 | 0.00016496 | 0.0 | 0.00 Modify | 0.56241 | 0.56241 | 0.56241 | 0.0 | 0.46 Other | | 0.08489 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24172e+06 ave 1.24172e+06 max 1.24172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1241720 Ave neighs/atom = 155.21500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8200736015, Press = 0.607954838090105 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -58291.468 -58291.468 -58636.382 -58636.382 333.58835 333.58835 45601.312 45601.312 -1341.9519 -1341.9519 78000 -58292.993 -58292.993 -58633.707 -58633.707 329.52625 329.52625 45569.693 45569.693 1823.6601 1823.6601 Loop time of 122.236 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.955 hours/ns, 8.181 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 | 121.51 | 121.51 | 121.51 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085434 | 0.085434 | 0.085434 | 0.0 | 0.07 Output | 0.00013042 | 0.00013042 | 0.00013042 | 0.0 | 0.00 Modify | 0.56176 | 0.56176 | 0.56176 | 0.0 | 0.46 Other | | 0.08387 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24090e+06 ave 1.2409e+06 max 1.2409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240898 Ave neighs/atom = 155.11225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824464776723, Press = -1.50801000764919 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -58292.993 -58292.993 -58633.707 -58633.707 329.52625 329.52625 45569.693 45569.693 1823.6601 1823.6601 79000 -58287.105 -58287.105 -58632.284 -58632.284 333.84417 333.84417 45583.054 45583.054 666.17273 666.17273 Loop time of 122.695 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.082 hours/ns, 8.150 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.96 | 121.96 | 121.96 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085255 | 0.085255 | 0.085255 | 0.0 | 0.07 Output | 0.00013108 | 0.00013108 | 0.00013108 | 0.0 | 0.00 Modify | 0.56294 | 0.56294 | 0.56294 | 0.0 | 0.46 Other | | 0.08645 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24175e+06 ave 1.24175e+06 max 1.24175e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1241754 Ave neighs/atom = 155.21925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849223667692, Press = 1.71620135275891 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -58287.105 -58287.105 -58632.284 -58632.284 333.84417 333.84417 45583.054 45583.054 666.17273 666.17273 80000 -58283.166 -58283.166 -58629.18 -58629.18 334.65226 334.65226 45606.014 45606.014 -1514.4759 -1514.4759 Loop time of 121.932 on 1 procs for 1000 steps with 8000 atoms Performance: 0.709 ns/day, 33.870 hours/ns, 8.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.2 | 121.2 | 121.2 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0861 | 0.0861 | 0.0861 | 0.0 | 0.07 Output | 0.00013048 | 0.00013048 | 0.00013048 | 0.0 | 0.00 Modify | 0.56637 | 0.56637 | 0.56637 | 0.0 | 0.46 Other | | 0.08424 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24158e+06 ave 1.24158e+06 max 1.24158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1241584 Ave neighs/atom = 155.19800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861262724583, Press = -0.579394360088537 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -58283.166 -58283.166 -58629.18 -58629.18 334.65226 334.65226 45606.014 45606.014 -1514.4759 -1514.4759 81000 -58292.744 -58292.744 -58633.978 -58633.978 330.02846 330.02846 45569.289 45569.289 1855.4685 1855.4685 Loop time of 121.631 on 1 procs for 1000 steps with 8000 atoms Performance: 0.710 ns/day, 33.786 hours/ns, 8.222 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 | 120.89 | 120.89 | 120.89 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085548 | 0.085548 | 0.085548 | 0.0 | 0.07 Output | 0.00013369 | 0.00013369 | 0.00013369 | 0.0 | 0.00 Modify | 0.56456 | 0.56456 | 0.56456 | 0.0 | 0.46 Other | | 0.0864 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24055e+06 ave 1.24055e+06 max 1.24055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240552 Ave neighs/atom = 155.06900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877857375704, Press = 0.583165260307695 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -58292.744 -58292.744 -58633.978 -58633.978 330.02846 330.02846 45569.289 45569.289 1855.4685 1855.4685 82000 -58296.599 -58296.599 -58633.553 -58633.553 325.88992 325.88992 45608.314 45608.314 -2020.6912 -2020.6912 Loop time of 122.435 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 34.010 hours/ns, 8.168 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.69 | 121.69 | 121.69 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08601 | 0.08601 | 0.08601 | 0.0 | 0.07 Output | 0.0001332 | 0.0001332 | 0.0001332 | 0.0 | 0.00 Modify | 0.57063 | 0.57063 | 0.57063 | 0.0 | 0.47 Other | | 0.0883 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24201e+06 ave 1.24201e+06 max 1.24201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1242008 Ave neighs/atom = 155.25100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877876112781, Press = 0.0673985748160888 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -58296.599 -58296.599 -58633.553 -58633.553 325.88992 325.88992 45608.314 45608.314 -2020.6912 -2020.6912 83000 -58286.588 -58286.588 -58629.344 -58629.344 331.50083 331.50083 45547.487 45547.487 4201.5716 4201.5716 Loop time of 122.261 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.961 hours/ns, 8.179 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 | 121.52 | 121.52 | 121.52 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086262 | 0.086262 | 0.086262 | 0.0 | 0.07 Output | 0.00014258 | 0.00014258 | 0.00014258 | 0.0 | 0.00 Modify | 0.56637 | 0.56637 | 0.56637 | 0.0 | 0.46 Other | | 0.08488 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24070e+06 ave 1.2407e+06 max 1.2407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240700 Ave neighs/atom = 155.08750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864786168612, Press = -0.354179782974307 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -58286.588 -58286.588 -58629.344 -58629.344 331.50083 331.50083 45547.487 45547.487 4201.5716 4201.5716 84000 -58295.23 -58295.23 -58633.948 -58633.948 327.59584 327.59584 45621.584 45621.584 -3263.9661 -3263.9661 Loop time of 122.195 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.943 hours/ns, 8.184 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 | 121.44 | 121.44 | 121.44 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087078 | 0.087078 | 0.087078 | 0.0 | 0.07 Output | 0.00014279 | 0.00014279 | 0.00014279 | 0.0 | 0.00 Modify | 0.57637 | 0.57637 | 0.57637 | 0.0 | 0.47 Other | | 0.09263 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24271e+06 ave 1.24271e+06 max 1.24271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1242714 Ave neighs/atom = 155.33925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851995853855, Press = 1.41700228604836 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -58295.23 -58295.23 -58633.948 -58633.948 327.59584 327.59584 45621.584 45621.584 -3263.9661 -3263.9661 85000 -58287.159 -58287.159 -58632.533 -58632.533 334.03349 334.03349 45585.674 45585.674 605.97603 605.97603 Loop time of 121.829 on 1 procs for 1000 steps with 8000 atoms Performance: 0.709 ns/day, 33.841 hours/ns, 8.208 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.09 | 121.09 | 121.09 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087581 | 0.087581 | 0.087581 | 0.0 | 0.07 Output | 0.00024448 | 0.00024448 | 0.00024448 | 0.0 | 0.00 Modify | 0.56324 | 0.56324 | 0.56324 | 0.0 | 0.46 Other | | 0.08434 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24021e+06 ave 1.24021e+06 max 1.24021e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240206 Ave neighs/atom = 155.02575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851511656183, Press = -0.617169098662858 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -58287.159 -58287.159 -58632.533 -58632.533 334.03349 334.03349 45585.674 45585.674 605.97603 605.97603 86000 -58286.724 -58286.724 -58633.271 -58633.271 335.16803 335.16803 45581.775 45581.775 734.82465 734.82465 Loop time of 122.665 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.074 hours/ns, 8.152 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 | 121.93 | 121.93 | 121.93 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08757 | 0.08757 | 0.08757 | 0.0 | 0.07 Output | 0.00012864 | 0.00012864 | 0.00012864 | 0.0 | 0.00 Modify | 0.56227 | 0.56227 | 0.56227 | 0.0 | 0.46 Other | | 0.08484 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24139e+06 ave 1.24139e+06 max 1.24139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1241392 Ave neighs/atom = 155.17400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848124123603, Press = 0.893872414376677 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -58286.724 -58286.724 -58633.271 -58633.271 335.16803 335.16803 45581.775 45581.775 734.82465 734.82465 87000 -58290.813 -58290.813 -58637.148 -58637.148 334.96196 334.96196 45603.095 45603.095 -1439.3745 -1439.3745 Loop time of 122.218 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.950 hours/ns, 8.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.48 | 121.48 | 121.48 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087258 | 0.087258 | 0.087258 | 0.0 | 0.07 Output | 0.00012802 | 0.00012802 | 0.00012802 | 0.0 | 0.00 Modify | 0.56206 | 0.56206 | 0.56206 | 0.0 | 0.46 Other | | 0.08475 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24145e+06 ave 1.24145e+06 max 1.24145e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1241452 Ave neighs/atom = 155.18150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866154467364, Press = -0.364483831076003 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -58290.813 -58290.813 -58637.148 -58637.148 334.96196 334.96196 45603.095 45603.095 -1439.3745 -1439.3745 88000 -58279.569 -58279.569 -58628.237 -58628.237 337.21912 337.21912 45555.949 45555.949 3572.3229 3572.3229 Loop time of 122.099 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.916 hours/ns, 8.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.36 | 121.36 | 121.36 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087554 | 0.087554 | 0.087554 | 0.0 | 0.07 Output | 0.0001509 | 0.0001509 | 0.0001509 | 0.0 | 0.00 Modify | 0.56162 | 0.56162 | 0.56162 | 0.0 | 0.46 Other | | 0.0846 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24095e+06 ave 1.24095e+06 max 1.24095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240950 Ave neighs/atom = 155.11875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885451025463, Press = 0.729971817710016 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -58279.569 -58279.569 -58628.237 -58628.237 337.21912 337.21912 45555.949 45555.949 3572.3229 3572.3229 89000 -58291.742 -58291.742 -58635.982 -58635.982 332.93578 332.93578 45665.133 45665.133 -7413.5916 -7413.5916 Loop time of 122.131 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.925 hours/ns, 8.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.4 | 121.4 | 121.4 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087158 | 0.087158 | 0.087158 | 0.0 | 0.07 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.5621 | 0.5621 | 0.5621 | 0.0 | 0.46 Other | | 0.08411 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24210e+06 ave 1.2421e+06 max 1.2421e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1242104 Ave neighs/atom = 155.26300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89277121969, Press = 0.148133036366431 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -58291.742 -58291.742 -58635.982 -58635.982 332.93578 332.93578 45665.133 45665.133 -7413.5916 -7413.5916 90000 -58290.734 -58290.734 -58635.455 -58635.455 333.40208 333.40208 45558.794 45558.794 2877.7988 2877.7988 Loop time of 122.451 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 34.014 hours/ns, 8.167 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.72 | 121.72 | 121.72 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087242 | 0.087242 | 0.087242 | 0.0 | 0.07 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.56057 | 0.56057 | 0.56057 | 0.0 | 0.46 Other | | 0.0844 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23895e+06 ave 1.23895e+06 max 1.23895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1238952 Ave neighs/atom = 154.86900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897733614723, Press = -0.0854059046630023 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -58290.734 -58290.734 -58635.455 -58635.455 333.40208 333.40208 45558.794 45558.794 2877.7988 2877.7988 91000 -58283.352 -58283.352 -58630.946 -58630.946 336.18049 336.18049 45605.059 45605.059 -1401.7029 -1401.7029 Loop time of 122.085 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.912 hours/ns, 8.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.35 | 121.35 | 121.35 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086511 | 0.086511 | 0.086511 | 0.0 | 0.07 Output | 0.000127 | 0.000127 | 0.000127 | 0.0 | 0.00 Modify | 0.56063 | 0.56063 | 0.56063 | 0.0 | 0.46 Other | | 0.08425 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24242e+06 ave 1.24242e+06 max 1.24242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1242424 Ave neighs/atom = 155.30300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902145230819, Press = 0.823193548915743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -58283.352 -58283.352 -58630.946 -58630.946 336.18049 336.18049 45605.059 45605.059 -1401.7029 -1401.7029 92000 -58291.88 -58291.88 -58631.957 -58631.957 328.91023 328.91023 45582.587 45582.587 538.7552 538.7552 Loop time of 122.096 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.916 hours/ns, 8.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.36 | 121.36 | 121.36 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086847 | 0.086847 | 0.086847 | 0.0 | 0.07 Output | 0.00013892 | 0.00013892 | 0.00013892 | 0.0 | 0.00 Modify | 0.56104 | 0.56104 | 0.56104 | 0.0 | 0.46 Other | | 0.08396 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24047e+06 ave 1.24047e+06 max 1.24047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240466 Ave neighs/atom = 155.05825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915660164383, Press = -0.4104340109917 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -58291.88 -58291.88 -58631.957 -58631.957 328.91023 328.91023 45582.587 45582.587 538.7552 538.7552 93000 -58284.855 -58284.855 -58631.467 -58631.467 335.23051 335.23051 45586.285 45586.285 473.01732 473.01732 Loop time of 122.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.917 hours/ns, 8.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.37 | 121.37 | 121.37 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086295 | 0.086295 | 0.086295 | 0.0 | 0.07 Output | 0.00012854 | 0.00012854 | 0.00012854 | 0.0 | 0.00 Modify | 0.56003 | 0.56003 | 0.56003 | 0.0 | 0.46 Other | | 0.08322 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24151e+06 ave 1.24151e+06 max 1.24151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1241508 Ave neighs/atom = 155.18850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934392282867, Press = 0.823659354854729 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -58284.855 -58284.855 -58631.467 -58631.467 335.23051 335.23051 45586.285 45586.285 473.01732 473.01732 94000 -58283.693 -58283.693 -58630.154 -58630.154 335.08484 335.08484 45617.479 45617.479 -2389.5531 -2389.5531 Loop time of 122.034 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.898 hours/ns, 8.194 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 | 121.3 | 121.3 | 121.3 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086515 | 0.086515 | 0.086515 | 0.0 | 0.07 Output | 0.00012863 | 0.00012863 | 0.00012863 | 0.0 | 0.00 Modify | 0.56026 | 0.56026 | 0.56026 | 0.0 | 0.46 Other | | 0.08404 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24168e+06 ave 1.24168e+06 max 1.24168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1241682 Ave neighs/atom = 155.21025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940972607811, Press = -0.841954370091221 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -58283.693 -58283.693 -58630.154 -58630.154 335.08484 335.08484 45617.479 45617.479 -2389.5531 -2389.5531 95000 -58292.129 -58292.129 -58635.706 -58635.706 332.29447 332.29447 45540.849 45540.849 4665.7868 4665.7868 Loop time of 122.511 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.031 hours/ns, 8.163 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 | 121.78 | 121.78 | 121.78 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086389 | 0.086389 | 0.086389 | 0.0 | 0.07 Output | 0.00012884 | 0.00012884 | 0.00012884 | 0.0 | 0.00 Modify | 0.56121 | 0.56121 | 0.56121 | 0.0 | 0.46 Other | | 0.08344 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24023e+06 ave 1.24023e+06 max 1.24023e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240226 Ave neighs/atom = 155.02825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932683511532, Press = 1.12032127481343 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -58292.129 -58292.129 -58635.706 -58635.706 332.29447 332.29447 45540.849 45540.849 4665.7868 4665.7868 96000 -58291.671 -58291.671 -58638.072 -58638.072 335.02555 335.02555 45614.385 45614.385 -2577.3497 -2577.3497 Loop time of 122.308 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 33.974 hours/ns, 8.176 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 | 121.58 | 121.58 | 121.58 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086802 | 0.086802 | 0.086802 | 0.0 | 0.07 Output | 0.0001289 | 0.0001289 | 0.0001289 | 0.0 | 0.00 Modify | 0.5606 | 0.5606 | 0.5606 | 0.0 | 0.46 Other | | 0.08427 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24315e+06 ave 1.24315e+06 max 1.24315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1243148 Ave neighs/atom = 155.39350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928614690676, Press = 0.127515930469419 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -58291.671 -58291.671 -58638.072 -58638.072 335.02555 335.02555 45614.385 45614.385 -2577.3497 -2577.3497 97000 -58284.894 -58284.894 -58635.51 -58635.51 339.10195 339.10195 45567.187 45567.187 2121.0908 2121.0908 Loop time of 121.774 on 1 procs for 1000 steps with 8000 atoms Performance: 0.710 ns/day, 33.826 hours/ns, 8.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.04 | 121.04 | 121.04 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086506 | 0.086506 | 0.086506 | 0.0 | 0.07 Output | 0.00012575 | 0.00012575 | 0.00012575 | 0.0 | 0.00 Modify | 0.56171 | 0.56171 | 0.56171 | 0.0 | 0.46 Other | | 0.08425 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24070e+06 ave 1.2407e+06 max 1.2407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240696 Ave neighs/atom = 155.08700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915296800653, Press = 0.113792703569312 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -58284.894 -58284.894 -58635.51 -58635.51 339.10195 339.10195 45567.187 45567.187 2121.0908 2121.0908 98000 -58282.946 -58282.946 -58629.825 -58629.825 335.48891 335.48891 45609.674 45609.674 -1882.0775 -1882.0775 Loop time of 122.683 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.079 hours/ns, 8.151 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 | 121.95 | 121.95 | 121.95 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086713 | 0.086713 | 0.086713 | 0.0 | 0.07 Output | 0.00012834 | 0.00012834 | 0.00012834 | 0.0 | 0.00 Modify | 0.56199 | 0.56199 | 0.56199 | 0.0 | 0.46 Other | | 0.08495 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24240e+06 ave 1.2424e+06 max 1.2424e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1242402 Ave neighs/atom = 155.30025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915997624828, Press = 0.656859463848724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -58282.946 -58282.946 -58629.825 -58629.825 335.48891 335.48891 45609.674 45609.674 -1882.0775 -1882.0775 99000 -58290.066 -58290.066 -58634.914 -58634.914 333.52453 333.52453 45575.898 45575.898 1187.6158 1187.6158 Loop time of 122.335 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 33.982 hours/ns, 8.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.6 | 121.6 | 121.6 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086704 | 0.086704 | 0.086704 | 0.0 | 0.07 Output | 0.00013686 | 0.00013686 | 0.00013686 | 0.0 | 0.00 Modify | 0.56193 | 0.56193 | 0.56193 | 0.0 | 0.46 Other | | 0.0829 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24064e+06 ave 1.24064e+06 max 1.24064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240640 Ave neighs/atom = 155.08000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934077264127, Press = -0.452931805159694 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -58290.066 -58290.066 -58634.914 -58634.914 333.52453 333.52453 45575.898 45575.898 1187.6158 1187.6158 100000 -58276.885 -58276.885 -58626.694 -58626.694 338.32267 338.32267 45594.442 45594.442 -146.88714 -146.88714 Loop time of 122.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.942 hours/ns, 8.184 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 | 121.46 | 121.46 | 121.46 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086705 | 0.086705 | 0.086705 | 0.0 | 0.07 Output | 0.00013695 | 0.00013695 | 0.00013695 | 0.0 | 0.00 Modify | 0.56178 | 0.56178 | 0.56178 | 0.0 | 0.46 Other | | 0.0853 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24228e+06 ave 1.24228e+06 max 1.24228e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1242278 Ave neighs/atom = 155.28475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949355615731, Press = 1.68575842928124 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -58276.885 -58276.885 -58626.694 -58626.694 338.32267 338.32267 45594.442 45594.442 -146.88714 -146.88714 101000 -58287.717 -58287.717 -58632.442 -58632.442 333.40605 333.40605 45612.442 45612.442 -2077.3013 -2077.3013 Loop time of 121.806 on 1 procs for 1000 steps with 8000 atoms Performance: 0.709 ns/day, 33.835 hours/ns, 8.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.07 | 121.07 | 121.07 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086674 | 0.086674 | 0.086674 | 0.0 | 0.07 Output | 0.0001288 | 0.0001288 | 0.0001288 | 0.0 | 0.00 Modify | 0.56217 | 0.56217 | 0.56217 | 0.0 | 0.46 Other | | 0.0833 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24113e+06 ave 1.24113e+06 max 1.24113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1241134 Ave neighs/atom = 155.14175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.955206719773, Press = -0.922402100363667 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -58287.717 -58287.717 -58632.442 -58632.442 333.40605 333.40605 45612.442 45612.442 -2077.3013 -2077.3013 102000 -58295.727 -58295.727 -58641.26 -58641.26 334.18715 334.18715 45569.26 45569.26 1451.1449 1451.1449 Loop time of 122.424 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 34.007 hours/ns, 8.168 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.69 | 121.69 | 121.69 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086648 | 0.086648 | 0.086648 | 0.0 | 0.07 Output | 0.00012937 | 0.00012937 | 0.00012937 | 0.0 | 0.00 Modify | 0.56222 | 0.56222 | 0.56222 | 0.0 | 0.46 Other | | 0.08456 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24074e+06 ave 1.24074e+06 max 1.24074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240738 Ave neighs/atom = 155.09225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.952396968613, Press = 0.694344989015614 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -58295.727 -58295.727 -58641.26 -58641.26 334.18715 334.18715 45569.26 45569.26 1451.1449 1451.1449 103000 -58286.739 -58286.739 -58633.703 -58633.703 335.5709 335.5709 45609.567 45609.567 -2050.5698 -2050.5698 Loop time of 122.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.092 hours/ns, 8.148 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 | 122 | 122 | 122 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086138 | 0.086138 | 0.086138 | 0.0 | 0.07 Output | 0.00012802 | 0.00012802 | 0.00012802 | 0.0 | 0.00 Modify | 0.56101 | 0.56101 | 0.56101 | 0.0 | 0.46 Other | | 0.084 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24201e+06 ave 1.24201e+06 max 1.24201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1242008 Ave neighs/atom = 155.25100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947694104984, Press = 0.0160119996937384 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -58286.739 -58286.739 -58633.703 -58633.703 335.5709 335.5709 45609.567 45609.567 -2050.5698 -2050.5698 104000 -58295.455 -58295.455 -58635.913 -58635.913 329.27906 329.27906 45561.351 45561.351 2305.8325 2305.8325 Loop time of 121.934 on 1 procs for 1000 steps with 8000 atoms Performance: 0.709 ns/day, 33.871 hours/ns, 8.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.2 | 121.2 | 121.2 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086907 | 0.086907 | 0.086907 | 0.0 | 0.07 Output | 0.00012807 | 0.00012807 | 0.00012807 | 0.0 | 0.00 Modify | 0.56207 | 0.56207 | 0.56207 | 0.0 | 0.46 Other | | 0.08424 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24073e+06 ave 1.24073e+06 max 1.24073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240732 Ave neighs/atom = 155.09150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935896783743, Press = 0.344361878739902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -58295.455 -58295.455 -58635.913 -58635.913 329.27906 329.27906 45561.351 45561.351 2305.8325 2305.8325 105000 -58290.49 -58290.49 -58637.186 -58637.186 335.31185 335.31185 45626.32 45626.32 -3712.7506 -3712.7506 Loop time of 122.039 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.900 hours/ns, 8.194 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 | 121.31 | 121.31 | 121.31 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086505 | 0.086505 | 0.086505 | 0.0 | 0.07 Output | 0.00014117 | 0.00014117 | 0.00014117 | 0.0 | 0.00 Modify | 0.56122 | 0.56122 | 0.56122 | 0.0 | 0.46 Other | | 0.08245 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24233e+06 ave 1.24233e+06 max 1.24233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1242328 Ave neighs/atom = 155.29100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942571621397, Press = 0.594972554186569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -58290.49 -58290.49 -58637.186 -58637.186 335.31185 335.31185 45626.32 45626.32 -3712.7506 -3712.7506 106000 -58288.953 -58288.953 -58631.97 -58631.97 331.75383 331.75383 45548.912 45548.912 3851.2379 3851.2379 Loop time of 122.284 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.968 hours/ns, 8.178 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.55 | 121.55 | 121.55 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086916 | 0.086916 | 0.086916 | 0.0 | 0.07 Output | 0.00013952 | 0.00013952 | 0.00013952 | 0.0 | 0.00 Modify | 0.5614 | 0.5614 | 0.5614 | 0.0 | 0.46 Other | | 0.0842 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24002e+06 ave 1.24002e+06 max 1.24002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240016 Ave neighs/atom = 155.00200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.953126656755, Press = -0.670081006806338 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -58288.953 -58288.953 -58631.97 -58631.97 331.75383 331.75383 45548.912 45548.912 3851.2379 3851.2379 107000 -58287.172 -58287.172 -58632.087 -58632.087 333.589 333.589 45594.972 45594.972 -507.03255 -507.03255 Loop time of 122.579 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.050 hours/ns, 8.158 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 | 121.85 | 121.85 | 121.85 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086522 | 0.086522 | 0.086522 | 0.0 | 0.07 Output | 0.00012846 | 0.00012846 | 0.00012846 | 0.0 | 0.00 Modify | 0.56169 | 0.56169 | 0.56169 | 0.0 | 0.46 Other | | 0.08279 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24252e+06 ave 1.24252e+06 max 1.24252e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1242516 Ave neighs/atom = 155.31450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.972050175062, Press = 0.773630657769911 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -58287.172 -58287.172 -58632.087 -58632.087 333.589 333.589 45594.972 45594.972 -507.03255 -507.03255 108000 -58283.469 -58283.469 -58631.736 -58631.736 336.83094 336.83094 45592.908 45592.908 -56.092199 -56.092199 Loop time of 122.003 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.890 hours/ns, 8.196 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 | 121.27 | 121.27 | 121.27 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086898 | 0.086898 | 0.086898 | 0.0 | 0.07 Output | 0.00012689 | 0.00012689 | 0.00012689 | 0.0 | 0.00 Modify | 0.56106 | 0.56106 | 0.56106 | 0.0 | 0.46 Other | | 0.08366 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24117e+06 ave 1.24117e+06 max 1.24117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1241166 Ave neighs/atom = 155.14575 Neighbor list builds = 0 Dangerous builds = 0 45588.7402444302 LAMMPS calculation completed