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 = 3.5564777 3.5564777 3.5564777 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 44984.2265010191 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_477506997611_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58677.576 -58677.576 -58960 -58960 273.15 273.15 44984.227 44984.227 6705.9206 6705.9206 1000 -58370.222 -58370.222 -58668.936 -58668.936 288.90504 288.90504 45257.53 45257.53 3400.4103 3400.4103 Loop time of 481.775 on 1 procs for 1000 steps with 8000 atoms Performance: 0.179 ns/day, 133.826 hours/ns, 2.076 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 | 480.89 | 480.89 | 480.89 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098435 | 0.098435 | 0.098435 | 0.0 | 0.02 Output | 0.0003046 | 0.0003046 | 0.0003046 | 0.0 | 0.00 Modify | 0.69563 | 0.69563 | 0.69563 | 0.0 | 0.14 Other | | 0.09275 | | | 0.02 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58370.222 -58370.222 -58668.936 -58668.936 288.90504 288.90504 45257.53 45257.53 3400.4103 3400.4103 2000 -58399.77 -58399.77 -58678.596 -58678.596 269.67013 269.67013 45264.416 45264.416 1332.8152 1332.8152 Loop time of 481.064 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.629 hours/ns, 2.079 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 | 480.18 | 480.18 | 480.18 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10075 | 0.10075 | 0.10075 | 0.0 | 0.02 Output | 0.00016978 | 0.00016978 | 0.00016978 | 0.0 | 0.00 Modify | 0.68973 | 0.68973 | 0.68973 | 0.0 | 0.14 Other | | 0.09427 | | | 0.02 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: 1.26390e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263900 Ave neighs/atom = 157.98750 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58399.77 -58399.77 -58678.596 -58678.596 269.67013 269.67013 45264.416 45264.416 1332.8152 1332.8152 3000 -58386.826 -58386.826 -58678.98 -58678.98 282.56068 282.56068 45273.512 45273.512 1384.0508 1384.0508 Loop time of 479.874 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.298 hours/ns, 2.084 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 | 478.99 | 478.99 | 478.99 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099652 | 0.099652 | 0.099652 | 0.0 | 0.02 Output | 0.00017637 | 0.00017637 | 0.00017637 | 0.0 | 0.00 Modify | 0.69368 | 0.69368 | 0.69368 | 0.0 | 0.14 Other | | 0.09236 | | | 0.02 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: 1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263882 Ave neighs/atom = 157.98525 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58386.826 -58386.826 -58678.98 -58678.98 282.56068 282.56068 45273.512 45273.512 1384.0508 1384.0508 4000 -58390.44 -58390.44 -58671.929 -58671.929 272.24521 272.24521 45278.78 45278.78 146.76538 146.76538 Loop time of 405.347 on 1 procs for 1000 steps with 8000 atoms Performance: 0.213 ns/day, 112.596 hours/ns, 2.467 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 | 404.6 | 404.6 | 404.6 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091063 | 0.091063 | 0.091063 | 0.0 | 0.02 Output | 0.00016265 | 0.00016265 | 0.00016265 | 0.0 | 0.00 Modify | 0.57302 | 0.57302 | 0.57302 | 0.0 | 0.14 Other | | 0.08307 | | | 0.02 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: 1.26394e+06 ave 1.26394e+06 max 1.26394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263936 Ave neighs/atom = 157.99200 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58390.44 -58390.44 -58671.929 -58671.929 272.24521 272.24521 45278.78 45278.78 146.76538 146.76538 5000 -58393.93 -58393.93 -58678.801 -58678.801 275.51705 275.51705 45284.449 45284.449 -297.07517 -297.07517 Loop time of 398.739 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.761 hours/ns, 2.508 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 | 397.99 | 397.99 | 397.99 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090043 | 0.090043 | 0.090043 | 0.0 | 0.02 Output | 0.00013344 | 0.00013344 | 0.00013344 | 0.0 | 0.00 Modify | 0.57438 | 0.57438 | 0.57438 | 0.0 | 0.14 Other | | 0.08262 | | | 0.02 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: 1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263864 Ave neighs/atom = 157.98300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.963270438888, Press = 639.802572585391 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58393.93 -58393.93 -58678.801 -58678.801 275.51705 275.51705 45284.449 45284.449 -297.07517 -297.07517 6000 -58385.81 -58385.81 -58674.403 -58674.403 279.11587 279.11587 45297.136 45297.136 -1159.0889 -1159.0889 Loop time of 401.045 on 1 procs for 1000 steps with 8000 atoms Performance: 0.215 ns/day, 111.401 hours/ns, 2.493 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 | 400.27 | 400.27 | 400.27 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091091 | 0.091091 | 0.091091 | 0.0 | 0.02 Output | 0.00013097 | 0.00013097 | 0.00013097 | 0.0 | 0.00 Modify | 0.59479 | 0.59479 | 0.59479 | 0.0 | 0.15 Other | | 0.08641 | | | 0.02 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: 1.26394e+06 ave 1.26394e+06 max 1.26394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263936 Ave neighs/atom = 157.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.822884757832, Press = 88.1414212272399 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58385.81 -58385.81 -58674.403 -58674.403 279.11587 279.11587 45297.136 45297.136 -1159.0889 -1159.0889 7000 -58395.768 -58395.768 -58672.963 -58672.963 268.09241 268.09241 45307.298 45307.298 -2653.575 -2653.575 Loop time of 396.138 on 1 procs for 1000 steps with 8000 atoms Performance: 0.218 ns/day, 110.038 hours/ns, 2.524 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 | 395.38 | 395.38 | 395.38 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090138 | 0.090138 | 0.090138 | 0.0 | 0.02 Output | 0.00013194 | 0.00013194 | 0.00013194 | 0.0 | 0.00 Modify | 0.58282 | 0.58282 | 0.58282 | 0.0 | 0.15 Other | | 0.0823 | | | 0.02 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: 1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263862 Ave neighs/atom = 157.98275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.0220290266, Press = 46.1081223883249 Neighbor list info ... upupdate every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58270.917 -58270.917 -58613.46 -58613.46 331.29444 331.29444 45381.963 45381.963 -3211.9083 -3211.9083 8000 -58259.374 -58259.374 -58611.517 -58611.517 340.57991 340.57991 45317.986 45317.986 3754.6986 3754.6986 Loop time of 408.004 on 1 procs for 1000 steps with 8000 atoms Performance: 0.212 ns/day, 113.334 hours/ns, 2.451 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 | 407.21 | 407.21 | 407.21 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093191 | 0.093191 | 0.093191 | 0.0 | 0.02 Output | 0.00015532 | 0.00015532 | 0.00015532 | 0.0 | 0.00 Modify | 0.59996 | 0.59996 | 0.59996 | 0.0 | 0.15 Other | | 0.1019 | | | 0.02 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: 1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263688 Ave neighs/atom = 157.96100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.082758150379, Press = -14.7602677853218 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58259.374 -58259.374 -58611.517 -58611.517 340.57991 340.57991 45317.986 45317.986 3754.6986 3754.6986 9000 -58268.163 -58268.163 -58613.66 -58613.66 334.15123 334.15123 45349.896 45349.896 39.192384 39.192384 Loop time of 429.867 on 1 procs for 1000 steps with 8000 atoms Performance: 0.201 ns/day, 119.407 hours/ns, 2.326 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 | 429.03 | 429.03 | 429.03 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094936 | 0.094936 | 0.094936 | 0.0 | 0.02 Output | 0.00023766 | 0.00023766 | 0.00023766 | 0.0 | 0.00 Modify | 0.63601 | 0.63601 | 0.63601 | 0.0 | 0.15 Other | | 0.1006 | | | 0.02 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: 1.26376e+06 ave 1.26376e+06 max 1.26376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263764 Ave neighs/atom = 157.97050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.021012768415, Press = 3.91748433231795 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58268.163 -58268.163 -58613.66 -58613.66 334.15123 334.15123 45349.896 45349.896 39.192384 39.192384 10000 -58265.451 -58265.451 -58607.653 -58607.653 330.96478 330.96478 45355.969 45355.969 -63.677922 -63.677922 Loop time of 479.907 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.308 hours/ns, 2.084 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 | 478.98 | 478.98 | 478.98 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10036 | 0.10036 | 0.10036 | 0.0 | 0.02 Output | 0.00014662 | 0.00014662 | 0.00014662 | 0.0 | 0.00 Modify | 0.71829 | 0.71829 | 0.71829 | 0.0 | 0.15 Other | | 0.1039 | | | 0.02 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: 1.26365e+06 ave 1.26365e+06 max 1.26365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263654 Ave neighs/atom = 157.95675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.129799194619, Press = -10.7830055803592 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58265.451 -58265.451 -58607.653 -58607.653 330.96478 330.96478 45355.969 45355.969 -63.677922 -63.677922 11000 -58256.913 -58256.913 -58601.917 -58601.917 333.67485 333.67485 45347.131 45347.131 1203.8102 1203.8102 Loop time of 479.367 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.157 hours/ns, 2.086 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 | 478.47 | 478.47 | 478.47 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099076 | 0.099076 | 0.099076 | 0.0 | 0.02 Output | 0.00020653 | 0.00020653 | 0.00020653 | 0.0 | 0.00 Modify | 0.70354 | 0.70354 | 0.70354 | 0.0 | 0.15 Other | | 0.09572 | | | 0.02 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: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263696 Ave neighs/atom = 157.96200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.186631788903, Press = -1.71379728122811 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58256.913 -58256.913 -58601.917 -58601.917 333.67485 333.67485 45347.131 45347.131 1203.8102 1203.8102 12000 -58266.378 -58266.378 -58611.285 -58611.285 333.58152 333.58152 45355.869 45355.869 -590.50879 -590.50879 Loop time of 478.896 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.027 hours/ns, 2.088 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 | 478 | 478 | 478 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098331 | 0.098331 | 0.098331 | 0.0 | 0.02 Output | 0.00013509 | 0.00013509 | 0.00013509 | 0.0 | 0.00 Modify | 0.70749 | 0.70749 | 0.70749 | 0.0 | 0.15 Other | | 0.09439 | | | 0.02 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: 1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263694 Ave neighs/atom = 157.96175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.349362825644, Press = -0.377846859744136 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58266.378 -58266.378 -58611.285 -58611.285 333.58152 333.58152 45355.869 45355.869 -590.50879 -590.50879 13000 -58259.585 -58259.585 -58606.816 -58606.816 335.82869 335.82869 45356.97 45356.97 -186.58766 -186.58766 Loop time of 479.085 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.079 hours/ns, 2.087 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 | 478.18 | 478.18 | 478.18 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098836 | 0.098836 | 0.098836 | 0.0 | 0.02 Output | 0.00013489 | 0.00013489 | 0.00013489 | 0.0 | 0.00 Modify | 0.70741 | 0.70741 | 0.70741 | 0.0 | 0.15 Other | | 0.09488 | | | 0.02 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: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263698 Ave neighs/atom = 157.96225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.509443486574, Press = -3.78327298356263 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58259.585 -58259.585 -58606.816 -58606.816 335.82869 335.82869 45356.97 45356.97 -186.58766 -186.58766 14000 -58260.18 -58260.18 -58605.889 -58605.889 334.35688 334.35688 45354.79 45354.79 -102.36849 -102.36849 Loop time of 478.715 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 132.976 hours/ns, 2.089 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 | 477.81 | 477.81 | 477.81 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097163 | 0.097163 | 0.097163 | 0.0 | 0.02 Output | 0.00013513 | 0.00013513 | 0.00013513 | 0.0 | 0.00 Modify | 0.71006 | 0.71006 | 0.71006 | 0.0 | 0.15 Other | | 0.09293 | | | 0.02 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: 1.26371e+06 ave 1.26371e+06 max 1.26371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263706 Ave neighs/atom = 157.96325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.478086346926, Press = -0.0927943005290829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58260.18 -58260.18 -58605.889 -58605.889 334.35688 334.35688 45354.79 45354.79 -102.36849 -102.36849 15000 -58270.488 -58270.488 -58611.874 -58611.874 330.17562 330.17562 45378.308 45378.308 -2699.9866 -2699.9866 Loop time of 480.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.450 hours/ns, 2.082 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 | 479.53 | 479.53 | 479.53 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098626 | 0.098626 | 0.098626 | 0.0 | 0.02 Output | 0.00013214 | 0.00013214 | 0.00013214 | 0.0 | 0.00 Modify | 0.69921 | 0.69921 | 0.69921 | 0.0 | 0.15 Other | | 0.09514 | | | 0.02 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: 1.26365e+06 ave 1.26365e+06 max 1.26365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263646 Ave neighs/atom = 157.95575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.304055527425, Press = -4.11424654679129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58270.488 -58270.488 -58611.874 -58611.874 330.17562 330.17562 45378.308 45378.308 -2699.9866 -2699.9866 16000 -58266.015 -58266.015 -58610.101 -58610.101 332.78683 332.78683 45322.357 45322.357 2623.1552 2623.1552 Loop time of 479.547 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.207 hours/ns, 2.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.65 | 478.65 | 478.65 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09867 | 0.09867 | 0.09867 | 0.0 | 0.02 Output | 0.00014406 | 0.00014406 | 0.00014406 | 0.0 | 0.00 Modify | 0.70291 | 0.70291 | 0.70291 | 0.0 | 0.15 Other | | 0.09548 | | | 0.02 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: 1.26361e+06 ave 1.26361e+06 max 1.26361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263608 Ave neighs/atom = 157.95100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.257723697578, Press = -7.09545614099831 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58266.015 -58266.015 -58610.101 -58610.101 332.78683 332.78683 45322.357 45322.357 2623.1552 2623.1552 17000 -58262.346 -58262.346 -58607.351 -58607.351 333.67631 333.67631 45349.96 45349.96 -8.8900429 -8.8900429 Loop time of 479.081 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.078 hours/ns, 2.087 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 | 478.18 | 478.18 | 478.18 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098322 | 0.098322 | 0.098322 | 0.0 | 0.02 Output | 0.00014156 | 0.00014156 | 0.00014156 | 0.0 | 0.00 Modify | 0.70586 | 0.70586 | 0.70586 | 0.0 | 0.15 Other | | 0.09427 | | | 0.02 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: 1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263674 Ave neighs/atom = 157.95925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.107181823607, Press = 6.53747495153628 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58262.346 -58262.346 -58607.351 -58607.351 333.67631 333.67631 45349.96 45349.96 -8.8900429 -8.8900429 18000 -58267.226 -58267.226 -58606.947 -58606.947 328.56512 328.56512 45376.009 45376.009 -2452.3711 -2452.3711 Loop time of 478.693 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 132.970 hours/ns, 2.089 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 | 477.79 | 477.79 | 477.79 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09807 | 0.09807 | 0.09807 | 0.0 | 0.02 Output | 0.00013177 | 0.00013177 | 0.00013177 | 0.0 | 0.00 Modify | 0.70871 | 0.70871 | 0.70871 | 0.0 | 0.15 Other | | 0.09362 | | | 0.02 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: 1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263680 Ave neighs/atom = 157.96000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.126343700272, Press = -3.18659123520016 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58267.226 -58267.226 -58606.947 -58606.947 328.56512 328.56512 45376.009 45376.009 -2452.3711 -2452.3711 19000 -58256.916 -58256.916 -58606.144 -58606.144 337.76094 337.76094 45345.737 45345.737 1233.4207 1233.4207 Loop time of 477.921 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.756 hours/ns, 2.092 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 | 477.02 | 477.02 | 477.02 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098158 | 0.098158 | 0.098158 | 0.0 | 0.02 Output | 0.00013394 | 0.00013394 | 0.00013394 | 0.0 | 0.00 Modify | 0.70801 | 0.70801 | 0.70801 | 0.0 | 0.15 Other | | 0.09395 | | | 0.02 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: 1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263676 Ave neighs/atom = 157.95950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.232273797991, Press = -2.18378125023159 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58256.916 -58256.916 -58606.144 -58606.144 337.76094 337.76094 45345.737 45345.737 1233.4207 1233.4207 20000 -58268.127 -58268.127 -58607.142 -58607.142 327.88325 327.88325 45346.67 45346.67 289.4195 289.4195 Loop time of 477.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.653 hours/ns, 2.094 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 | 476.65 | 476.65 | 476.65 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097992 | 0.097992 | 0.097992 | 0.0 | 0.02 Output | 0.00014391 | 0.00014391 | 0.00014391 | 0.0 | 0.00 Modify | 0.70847 | 0.70847 | 0.70847 | 0.0 | 0.15 Other | | 0.09377 | | | 0.02 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: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263704 Ave neighs/atom = 157.96300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.280524890595, Press = -0.964648091787625 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58268.127 -58268.127 -58607.142 -58607.142 327.88325 327.88325 45346.67 45346.67 289.4195 289.4195 21000 -58272.023 -58272.023 -58611.613 -58611.613 328.43947 328.43947 45342.71 45342.71 337.60923 337.60923 Loop time of 478.061 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.795 hours/ns, 2.092 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 | 477.16 | 477.16 | 477.16 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098664 | 0.098664 | 0.098664 | 0.0 | 0.02 Output | 0.00013787 | 0.00013787 | 0.00013787 | 0.0 | 0.00 Modify | 0.705 | 0.705 | 0.705 | 0.0 | 0.15 Other | | 0.09535 | | | 0.02 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: 1.26363e+06 ave 1.26363e+06 max 1.26363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263632 Ave neighs/atom = 157.95400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.301823417412, Press = -0.204822544379498 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58272.023 -58272.023 -58611.613 -58611.613 328.43947 328.43947 45342.71 45342.71 337.60923 337.60923 22000 -58262.752 -58262.752 -58610.896 -58610.896 336.71265 336.71265 45361.842 45361.842 -1089.1289 -1089.1289 Loop time of 479.855 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 133.293 hours/ns, 2.084 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 | 478.97 | 478.97 | 478.97 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10209 | 0.10209 | 0.10209 | 0.0 | 0.02 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.68217 | 0.68217 | 0.68217 | 0.0 | 0.14 Other | | 0.1051 | | | 0.02 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: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263698 Ave neighs/atom = 157.96225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.225673826551, Press = -1.34348093658194 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58262.752 -58262.752 -58610.896 -58610.896 336.71265 336.71265 45361.842 45361.842 -1089.1289 -1089.1289 23000 -58270.09 -58270.09 -58610.174 -58610.174 328.91659 328.91659 45339.275 45339.275 806.53479 806.53479 Loop time of 478.275 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.854 hours/ns, 2.091 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 | 477.37 | 477.37 | 477.37 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099109 | 0.099109 | 0.099109 | 0.0 | 0.02 Output | 0.00013503 | 0.00013503 | 0.00013503 | 0.0 | 0.00 Modify | 0.70678 | 0.70678 | 0.70678 | 0.0 | 0.15 Other | | 0.09479 | | | 0.02 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: 1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263692 Ave neighs/atom = 157.96150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.137637268394, Press = -3.10645238675201 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58270.09 -58270.09 -58610.174 -58610.174 328.91659 328.91659 45339.275 45339.275 806.53479 806.53479 24000 -58269.893 -58269.893 -58612.702 -58612.702 331.55267 331.55267 45340.9 45340.9 676.93535 676.93535 Loop time of 478.707 on 1 procs for 1000 steps with 8000 atoms Performance: 0.180 ns/day, 132.974 hours/ns, 2.089 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 | 477.81 | 477.81 | 477.81 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098967 | 0.098967 | 0.098967 | 0.0 | 0.02 Output | 0.00014715 | 0.00014715 | 0.00014715 | 0.0 | 0.00 Modify | 0.70434 | 0.70434 | 0.70434 | 0.0 | 0.15 Other | | 0.0956 | | | 0.02 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: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263698 Ave neighs/atom = 157.96225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.119855448506, Press = 2.75422633644577 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58269.893 -58269.893 -58612.702 -58612.702 331.55267 331.55267 45340.9 45340.9 676.93535 676.93535 25000 -58262.435 -58262.435 -58603.349 -58603.349 329.71975 329.71975 45387.019 45387.019 -3090.7571 -3090.7571 Loop time of 477.891 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.747 hours/ns, 2.093 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 | 476.99 | 476.99 | 476.99 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098337 | 0.098337 | 0.098337 | 0.0 | 0.02 Output | 0.00013606 | 0.00013606 | 0.00013606 | 0.0 | 0.00 Modify | 0.70673 | 0.70673 | 0.70673 | 0.0 | 0.15 Other | | 0.09443 | | | 0.02 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: 1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263678 Ave neighs/atom = 157.95975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.150580663028, Press = -3.24757871776428 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58262.435 -58262.435 -58603.349 -58603.349 329.71975 329.71975 45387.019 45387.019 -3090.7571 -3090.7571 26000 -58261.5 -58261.5 -58605.522 -58605.522 332.72513 332.72513 45316.026 45316.026 3819.1876 3819.1876 Loop time of 477.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.708 hours/ns, 2.093 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 | 476.85 | 476.85 | 476.85 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098975 | 0.098975 | 0.098975 | 0.0 | 0.02 Output | 0.00013482 | 0.00013482 | 0.00013482 | 0.0 | 0.00 Modify | 0.70918 | 0.70918 | 0.70918 | 0.0 | 0.15 Other | | 0.09464 | | | 0.02 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: 1.26364e+06 ave 1.26364e+06 max 1.26364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263640 Ave neighs/atom = 157.95500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.186923569999, Press = -2.21974865329358 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58261.5 -58261.5 -58605.522 -58605.522 332.72513 332.72513 45316.026 45316.026 3819.1876 3819.1876 27000 -58268.535 -58268.535 -58614.105 -58614.105 334.22209 334.22209 45355.089 45355.089 -539.54434 -539.54434 Loop time of 477.266 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.574 hours/ns, 2.095 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 | 476.36 | 476.36 | 476.36 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09835 | 0.09835 | 0.09835 | 0.0 | 0.02 Output | 0.00013725 | 0.00013725 | 0.00013725 | 0.0 | 0.00 Modify | 0.70863 | 0.70863 | 0.70863 | 0.0 | 0.15 Other | | 0.09389 | | | 0.02 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: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263698 Ave neighs/atom = 157.96225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.251549721133, Press = 0.936489622022519 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58268.535 -58268.535 -58614.105 -58614.105 334.22209 334.22209 45355.089 45355.089 -539.54434 -539.54434 28000 -58269.535 -58269.535 -58614.566 -58614.566 333.70135 333.70135 45351.6 45351.6 33.255404 33.255404 Loop time of 478.536 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.927 hours/ns, 2.090 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 | 477.64 | 477.64 | 477.64 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099169 | 0.099169 | 0.099169 | 0.0 | 0.02 Output | 0.0001456 | 0.0001456 | 0.0001456 | 0.0 | 0.00 Modify | 0.70318 | 0.70318 | 0.70318 | 0.0 | 0.15 Other | | 0.09667 | | | 0.02 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: 1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263728 Ave neighs/atom = 157.96600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.261455445249, Press = -1.65503862249135 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58269.535 -58269.535 -58614.566 -58614.566 333.70135 333.70135 45351.6 45351.6 33.255404 33.255404 29000 -58263.587 -58263.587 -58606.855 -58606.855 331.99636 331.99636 45340.745 45340.745 1068.4131 1068.4131 Loop time of 477.776 on 1 procs for 1000 steps with 8000 atoms Performance: 0.181 ns/day, 132.716 hours/ns, 2.093 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 | 476.87 | 476.87 | 476.87 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097809 | 0.097809 | 0.097809 | 0.0 | 0.02 Output | 0.000134 | 0.000134 | 0.000134 | 0.0 | 0.00 Modify | 0.71053 | 0.71053 | 0.71053 | 0.0 | 0.15 Other | | 0.09305 | | | 0.02 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: 1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263672 Ave neighs/atom = 157.95900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.188694644122, Press = -0.587454190527687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58263.587 -58263.587 -58606.855 -58606.855 331.99636 331.99636 45340.745 45340.745 1068.4131 1068.4131 30000 -58274.244 -58274.244 -58611.48 -58611.48 326.16225 326.16225 45359.707 45359.707 -968.60966 -968.60966 Loop time of 446.908 on 1 procs for 1000 steps with 8000 atoms Performance: 0.193 ns/day, 124.141 hours/ns, 2.238 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 | 446.06 | 446.06 | 446.06 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096793 | 0.096793 | 0.096793 | 0.0 | 0.02 Output | 0.00013961 | 0.00013961 | 0.00013961 | 0.0 | 0.00 Modify | 0.65877 | 0.65877 | 0.65877 | 0.0 | 0.15 Other | | 0.09152 | | | 0.02 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: 1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263738 Ave neighs/atom = 157.96725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158473138875, Press = 0.368505364441718 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58274.244 -58274.244 -58611.48 -58611.48 326.16225 326.16225 45359.707 45359.707 -968.60966 -968.60966 31000 -58262.7 -58262.7 -58605.846 -58605.846 331.87858 331.87858 45365.467 45365.467 -1010.9229 -1010.9229 Loop time of 416.818 on 1 procs for 1000 steps with 8000 atoms Performance: 0.207 ns/day, 115.783 hours/ns, 2.399 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 | 416.01 | 416.01 | 416.01 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096645 | 0.096645 | 0.096645 | 0.0 | 0.02 Output | 0.0001303 | 0.0001303 | 0.0001303 | 0.0 | 0.00 Modify | 0.61286 | 0.61286 | 0.61286 | 0.0 | 0.15 Other | | 0.09442 | | | 0.02 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: 1.26366e+06 ave 1.26366e+06 max 1.26366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263662 Ave neighs/atom = 157.95775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.125193542911, Press = -4.87671157255086 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58262.7 -58262.7 -58605.846 -58605.846 331.87858 331.87858 45365.467 45365.467 -1010.9229 -1010.9229 32000 -58256.126 -58256.126 -58607.201 -58607.201 339.54734 339.54734 45322.736 45322.736 2956.9 2956.9 Loop time of 415.386 on 1 procs for 1000 steps with 8000 atoms Performance: 0.208 ns/day, 115.385 hours/ns, 2.407 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 | 414.6 | 414.6 | 414.6 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095213 | 0.095213 | 0.095213 | 0.0 | 0.02 Output | 0.00015001 | 0.00015001 | 0.00015001 | 0.0 | 0.00 Modify | 0.6034 | 0.6034 | 0.6034 | 0.0 | 0.15 Other | | 0.09058 | | | 0.02 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: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263700 Ave neighs/atom = 157.96250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.139687363902, Press = 0.926968699601525 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58256.126 -58256.126 -58607.201 -58607.201 339.54734 339.54734 45322.736 45322.736 2956.9 2956.9 33000 -58265.917 -58265.917 -58610.267 -58610.267 333.04235 333.04235 45374.245 45374.245 -2212.1499 -2212.1499 Loop time of 398.493 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.693 hours/ns, 2.509 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 | 397.74 | 397.74 | 397.74 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09214 | 0.09214 | 0.09214 | 0.0 | 0.02 Output | 0.00013681 | 0.00013681 | 0.00013681 | 0.0 | 0.00 Modify | 0.57546 | 0.57546 | 0.57546 | 0.0 | 0.14 Other | | 0.08718 | | | 0.02 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: 1.26372e+06 ave 1.26372e+06 max 1.26372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263718 Ave neighs/atom = 157.96475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.17462267676, Press = 1.10220754956536 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58265.917 -58265.917 -58610.267 -58610.267 333.04235 333.04235 45374.245 45374.245 -2212.1499 -2212.1499 34000 -58261.022 -58261.022 -58606.558 -58606.558 334.18907 334.18907 45355.118 45355.118 -267.55105 -267.55105 Loop time of 398.779 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.772 hours/ns, 2.508 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 | 398.02 | 398.02 | 398.02 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092484 | 0.092484 | 0.092484 | 0.0 | 0.02 Output | 0.00013111 | 0.00013111 | 0.00013111 | 0.0 | 0.00 Modify | 0.5767 | 0.5767 | 0.5767 | 0.0 | 0.14 Other | | 0.08792 | | | 0.02 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: 1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263668 Ave neighs/atom = 157.95850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.22901115171, Press = -2.37189340282263 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58261.022 -58261.022 -58606.558 -58606.558 334.18907 334.18907 45355.118 45355.118 -267.55105 -267.55105 35000 -58259.797 -58259.797 -58605.316 -58605.316 334.17328 334.17328 45350.61 45350.61 666.73084 666.73084 Loop time of 398.994 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.832 hours/ns, 2.506 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 | 398.23 | 398.23 | 398.23 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092618 | 0.092618 | 0.092618 | 0.0 | 0.02 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.57841 | 0.57841 | 0.57841 | 0.0 | 0.14 Other | | 0.08834 | | | 0.02 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: 1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263686 Ave neighs/atom = 157.96075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.231115371055, Press = -0.3316128322831 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58259.797 -58259.797 -58605.316 -58605.316 334.17328 334.17328 45350.61 45350.61 666.73084 666.73084 36000 -58268.397 -58268.397 -58610.729 -58610.729 331.09087 331.09087 45350.791 45350.791 -244.13166 -244.13166 Loop time of 397.799 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.500 hours/ns, 2.514 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 | 397.05 | 397.05 | 397.05 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090752 | 0.090752 | 0.090752 | 0.0 | 0.02 Output | 0.00011776 | 0.00011776 | 0.00011776 | 0.0 | 0.00 Modify | 0.56788 | 0.56788 | 0.56788 | 0.0 | 0.14 Other | | 0.08566 | | | 0.02 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: 1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263682 Ave neighs/atom = 157.96025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.199295642602, Press = -0.918327889746846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58268.397 -58268.397 -58610.729 -58610.729 331.09087 331.09087 45350.791 45350.791 -244.13166 -244.13166 37000 -58264.692 -58264.692 -58611.265 -58611.265 335.19259 335.19259 45355.704 45355.704 -725.88537 -725.88537 Loop time of 398.666 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.741 hours/ns, 2.508 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 | 397.91 | 397.91 | 397.91 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092539 | 0.092539 | 0.092539 | 0.0 | 0.02 Output | 0.00013078 | 0.00013078 | 0.00013078 | 0.0 | 0.00 Modify | 0.57622 | 0.57622 | 0.57622 | 0.0 | 0.14 Other | | 0.08733 | | | 0.02 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: 1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263690 Ave neighs/atom = 157.96125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.172621022008, Press = -0.892032464547665 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58264.692 -58264.692 -58611.265 -58611.265 335.19259 335.19259 45355.704 45355.704 -725.88537 -725.88537 38000 -58264.243 -58264.243 -58608.672 -58608.672 333.11868 333.11868 45354.702 45354.702 -180.57928 -180.57928 Loop time of 399.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.216 ns/day, 110.961 hours/ns, 2.503 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 | 398.7 | 398.7 | 398.7 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092267 | 0.092267 | 0.092267 | 0.0 | 0.02 Output | 0.00013081 | 0.00013081 | 0.00013081 | 0.0 | 0.00 Modify | 0.57575 | 0.57575 | 0.57575 | 0.0 | 0.14 Other | | 0.08727 | | | 0.02 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: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263696 Ave neighs/atom = 157.96200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.121482348022, Press = -0.877433786659502 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58264.243 -58264.243 -58608.672 -58608.672 333.11868 333.11868 45354.702 45354.702 -180.57928 -180.57928 39000 -58269.426 -58269.426 -58610.871 -58610.871 330.23357 330.23357 45326.94 45326.94 2304.7249 2304.7249 Loop time of 398.801 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.778 hours/ns, 2.508 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 | 398.04 | 398.04 | 398.04 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09225 | 0.09225 | 0.09225 | 0.0 | 0.02 Output | 0.00014143 | 0.00014143 | 0.00014143 | 0.0 | 0.00 Modify | 0.5765 | 0.5765 | 0.5765 | 0.0 | 0.14 Other | | 0.08778 | | | 0.02 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: 1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263666 Ave neighs/atom = 157.95825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.115501121513, Press = -1.04571500863696 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58269.426 -58269.426 -58610.871 -58610.871 330.23357 330.23357 45326.94 45326.94 2304.7249 2304.7249 40000 -58258.161 -58258.161 -58606.58 -58606.58 336.97803 336.97803 45355.833 45355.833 -86.35063 -86.35063 Loop time of 398.192 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.609 hours/ns, 2.511 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 | 397.44 | 397.44 | 397.44 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09174 | 0.09174 | 0.09174 | 0.0 | 0.02 Output | 0.00013052 | 0.00013052 | 0.00013052 | 0.0 | 0.00 Modify | 0.57398 | 0.57398 | 0.57398 | 0.0 | 0.14 Other | | 0.08694 | | | 0.02 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: 1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263684 Ave neighs/atom = 157.96050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.135725691191, Press = 1.02908487417903 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58258.161 -58258.161 -58606.58 -58606.58 336.97803 336.97803 45355.833 45355.833 -86.35063 -86.35063 41000 -58266.665 -58266.665 -58609.537 -58609.537 331.61282 331.61282 45373.323 45373.323 -2041.004 -2041.004 Loop time of 397.375 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.382 hours/ns, 2.517 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 | 396.63 | 396.63 | 396.63 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090256 | 0.090256 | 0.090256 | 0.0 | 0.02 Output | 0.00012816 | 0.00012816 | 0.00012816 | 0.0 | 0.00 Modify | 0.5663 | 0.5663 | 0.5663 | 0.0 | 0.14 Other | | 0.08468 | | | 0.02 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: 1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263686 Ave neighs/atom = 157.96075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.151186435755, Press = -2.08515571733098 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58266.665 -58266.665 -58609.537 -58609.537 331.61282 331.61282 45373.323 45373.323 -2041.004 -2041.004 42000 -58263.243 -58263.243 -58611.01 -58611.01 336.34781 336.34781 45311.378 45311.378 4022.1757 4022.1757 Loop time of 397.215 on 1 procs for 1000 steps with 8000 atoms Performance: 0.218 ns/day, 110.338 hours/ns, 2.518 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 | 396.47 | 396.47 | 396.47 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090696 | 0.090696 | 0.090696 | 0.0 | 0.02 Output | 0.00012869 | 0.00012869 | 0.00012869 | 0.0 | 0.00 Modify | 0.56691 | 0.56691 | 0.56691 | 0.0 | 0.14 Other | | 0.08516 | | | 0.02 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: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263702 Ave neighs/atom = 157.96275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.198519549283, Press = -1.40874366118507 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58263.243 -58263.243 -58611.01 -58611.01 336.34781 336.34781 45311.378 45311.378 4022.1757 4022.1757 43000 -58263.087 -58263.087 -58610.059 -58610.059 335.57858 335.57858 45361.001 45361.001 -865.90804 -865.90804 Loop time of 397.585 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.440 hours/ns, 2.515 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 | 396.84 | 396.84 | 396.84 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090324 | 0.090324 | 0.090324 | 0.0 | 0.02 Output | 0.00013076 | 0.00013076 | 0.00013076 | 0.0 | 0.00 Modify | 0.56725 | 0.56725 | 0.56725 | 0.0 | 0.14 Other | | 0.08524 | | | 0.02 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: 1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263742 Ave neighs/atom = 157.96775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.198006552885, Press = 2.1194064509995 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58263.087 -58263.087 -58610.059 -58610.059 335.57858 335.57858 45361.001 45361.001 -865.90804 -865.90804 44000 -58273.935 -58273.935 -58614.826 -58614.826 329.69721 329.69721 45356.473 45356.473 -1176.8905 -1176.8905 Loop time of 397.631 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.453 hours/ns, 2.515 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 | 396.89 | 396.89 | 396.89 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090884 | 0.090884 | 0.090884 | 0.0 | 0.02 Output | 0.00013683 | 0.00013683 | 0.00013683 | 0.0 | 0.00 Modify | 0.5686 | 0.5686 | 0.5686 | 0.0 | 0.14 Other | | 0.0853 | | | 0.02 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: 1.26370e+06 ave 1.2637e+06 max 1.2637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263704 Ave neighs/atom = 157.96300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.180723590476, Press = -1.67785839574377 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58273.935 -58273.935 -58614.826 -58614.826 329.69721 329.69721 45356.473 45356.473 -1176.8905 -1176.8905 45000 -58263.81 -58263.81 -58609.021 -58609.021 333.87556 333.87556 45341.144 45341.144 1164.0345 1164.0345 Loop time of 396.868 on 1 procs for 1000 steps with 8000 atoms Performance: 0.218 ns/day, 110.241 hours/ns, 2.520 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 | 396.13 | 396.13 | 396.13 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090694 | 0.090694 | 0.090694 | 0.0 | 0.02 Output | 0.00013009 | 0.00013009 | 0.00013009 | 0.0 | 0.00 Modify | 0.56627 | 0.56627 | 0.56627 | 0.0 | 0.14 Other | | 0.08464 | | | 0.02 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: 1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263676 Ave neighs/atom = 157.95950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.15924450412, Press = -0.703146425418511 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58263.81 -58263.81 -58609.021 -58609.021 333.87556 333.87556 45341.144 45341.144 1164.0345 1164.0345 46000 -58269.807 -58269.807 -58613.743 -58613.743 332.64237 332.64237 45357.994 45357.994 -874.00664 -874.00664 Loop time of 398.129 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.591 hours/ns, 2.512 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 | 397.38 | 397.38 | 397.38 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091625 | 0.091625 | 0.091625 | 0.0 | 0.02 Output | 0.00012963 | 0.00012963 | 0.00012963 | 0.0 | 0.00 Modify | 0.57232 | 0.57232 | 0.57232 | 0.0 | 0.14 Other | | 0.08618 | | | 0.02 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: 1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263726 Ave neighs/atom = 157.96575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.120183002705, Press = -0.724995816558049 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58269.807 -58269.807 -58613.743 -58613.743 332.64237 332.64237 45357.994 45357.994 -874.00664 -874.00664 47000 -58269.27 -58269.27 -58611.2 -58611.2 330.70164 330.70164 45327.836 45327.836 2172.4812 2172.4812 Loop time of 397.419 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.394 hours/ns, 2.516 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 | 396.67 | 396.67 | 396.67 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092049 | 0.092049 | 0.092049 | 0.0 | 0.02 Output | 0.00012976 | 0.00012976 | 0.00012976 | 0.0 | 0.00 Modify | 0.5734 | 0.5734 | 0.5734 | 0.0 | 0.14 Other | | 0.08656 | | | 0.02 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: 1.26371e+06 ave 1.26371e+06 max 1.26371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263712 Ave neighs/atom = 157.96400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.111420226642, Press = -0.6949791691731 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58269.27 -58269.27 -58611.2 -58611.2 330.70164 330.70164 45327.836 45327.836 2172.4812 2172.4812 48000 -58262.264 -58262.264 -58608.199 -58608.199 334.57592 334.57592 45365.311 45365.311 -1343.3705 -1343.3705 Loop time of 397.756 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.488 hours/ns, 2.514 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 | 397.01 | 397.01 | 397.01 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091807 | 0.091807 | 0.091807 | 0.0 | 0.02 Output | 0.00012759 | 0.00012759 | 0.00012759 | 0.0 | 0.00 Modify | 0.57279 | 0.57279 | 0.57279 | 0.0 | 0.14 Other | | 0.08614 | | | 0.02 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: 1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263726 Ave neighs/atom = 157.96575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.122784721394, Press = 0.67.. update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58390.243 -58390.243 -58674.318 -58674.318 274.74682 274.74682 45266.032 45266.032 1743.2162 1743.2162 49000 -58393.198 -58393.198 -58673.758 -58673.758 271.34726 271.34726 45278.029 45278.029 472.62115 472.62115 Loop time of 401.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.215 ns/day, 111.633 hours/ns, 2.488 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 | 401.1 | 401.1 | 401.1 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094946 | 0.094946 | 0.094946 | 0.0 | 0.02 Output | 0.00013879 | 0.00013879 | 0.00013879 | 0.0 | 0.00 Modify | 0.59365 | 0.59365 | 0.59365 | 0.0 | 0.15 Other | | 0.09087 | | | 0.02 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: 1.26390e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263900 Ave neighs/atom = 157.98750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.132543684075, Press = 2.55792535131888 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58393.198 -58393.198 -58673.758 -58673.758 271.34726 271.34726 45278.029 45278.029 472.62115 472.62115 50000 -58384.88 -58384.88 -58673.507 -58673.507 279.14942 279.14942 45294.789 45294.789 -790.47586 -790.47586 Loop time of 400.269 on 1 procs for 1000 steps with 8000 atoms Performance: 0.216 ns/day, 111.186 hours/ns, 2.498 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 | 399.49 | 399.49 | 399.49 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094002 | 0.094002 | 0.094002 | 0.0 | 0.02 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.59119 | 0.59119 | 0.59119 | 0.0 | 0.15 Other | | 0.08962 | | | 0.02 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: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263890 Ave neighs/atom = 157.98625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.155322703531, Press = 2.46890082642314 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58384.88 -58384.88 -58673.507 -58673.507 279.14942 279.14942 45294.789 45294.789 -790.47586 -790.47586 51000 -58391.966 -58391.966 -58674.664 -58674.664 273.41501 273.41501 45296.143 45296.143 -1350.315 -1350.315 Loop time of 398.941 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.817 hours/ns, 2.507 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 | 398.17 | 398.17 | 398.17 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094524 | 0.094524 | 0.094524 | 0.0 | 0.02 Output | 0.00014156 | 0.00014156 | 0.00014156 | 0.0 | 0.00 Modify | 0.5868 | 0.5868 | 0.5868 | 0.0 | 0.15 Other | | 0.08951 | | | 0.02 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: 1.26389e+06 ave 1.26389e+06 max 1.26389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263888 Ave neighs/atom = 157.98600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.159513157173, Press = 1.79743792753924 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58391.966 -58391.966 -58674.664 -58674.664 273.41501 273.41501 45296.143 45296.143 -1350.315 -1350.315 52000 -58384.714 -58384.714 -58670.184 -58670.184 276.09644 276.09644 45300.18 45300.18 -1365.3435 -1365.3435 Loop time of 398.983 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.829 hours/ns, 2.506 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 | 398.21 | 398.21 | 398.21 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094235 | 0.094235 | 0.094235 | 0.0 | 0.02 Output | 0.00012995 | 0.00012995 | 0.00012995 | 0.0 | 0.00 Modify | 0.58456 | 0.58456 | 0.58456 | 0.0 | 0.15 Other | | 0.08934 | | | 0.02 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: 1.26390e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263900 Ave neighs/atom = 157.98750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185155565264, Press = 1.06531348966473 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58384.714 -58384.714 -58670.184 -58670.184 276.09644 276.09644 45300.18 45300.18 -1365.3435 -1365.3435 53000 -58393.81 -58393.81 -58673.451 -58673.451 270.45809 270.45809 45300.246 45300.246 -1521.3214 -1521.3214 Loop time of 400.469 on 1 procs for 1000 steps with 8000 atoms Performance: 0.216 ns/day, 111.241 hours/ns, 2.497 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 | 399.7 | 399.7 | 399.7 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094272 | 0.094272 | 0.094272 | 0.0 | 0.02 Output | 0.00012845 | 0.00012845 | 0.00012845 | 0.0 | 0.00 Modify | 0.58734 | 0.58734 | 0.58734 | 0.0 | 0.15 Other | | 0.09006 | | | 0.02 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: 1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263858 Ave neighs/atom = 157.98225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198389966866, Press = 0.513930304009677 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58393.81 -58393.81 -58673.451 -58673.451 270.45809 270.45809 45300.246 45300.246 -1521.3214 -1521.3214 54000 -58386.758 -58386.758 -58672.261 -58672.261 276.12806 276.12806 45303.355 45303.355 -1886.1514 -1886.1514 Loop time of 398.665 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.740 hours/ns, 2.508 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 | 397.89 | 397.89 | 397.89 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09458 | 0.09458 | 0.09458 | 0.0 | 0.02 Output | 0.00012967 | 0.00012967 | 0.00012967 | 0.0 | 0.00 Modify | 0.58662 | 0.58662 | 0.58662 | 0.0 | 0.15 Other | | 0.09467 | | | 0.02 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: 1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263882 Ave neighs/atom = 157.98525 Neighbor list builds = 0 Dangerous builds = 0 45284.1343649976 LAMMPS calculation completed