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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9636690176 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_020840179467_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43665.964 43665.964 3200.7983 3200.7983 1000 -17525.618 -17525.618 -17665.035 -17665.035 269.71231 269.71231 44142.417 44142.417 -1320.8346 -1320.8346 Loop time of 446.242 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.956 hours/ns, 2.241 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 | 445.28 | 445.28 | 445.28 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15466 | 0.15466 | 0.15466 | 0.0 | 0.03 Output | 0.0002672 | 0.0002672 | 0.0002672 | 0.0 | 0.00 Modify | 0.70745 | 0.70745 | 0.70745 | 0.0 | 0.16 Other | | 0.1011 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17525.618 -17525.618 -17665.035 -17665.035 269.71231 269.71231 44142.417 44142.417 -1320.8346 -1320.8346 2000 -17534.926 -17534.926 -17670.029 -17670.029 261.36726 261.36726 44105.078 44105.078 128.48138 128.48138 Loop time of 506.671 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.742 hours/ns, 1.974 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 | 505.62 | 505.62 | 505.62 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16312 | 0.16312 | 0.16312 | 0.0 | 0.03 Output | 0.00028431 | 0.00028431 | 0.00028431 | 0.0 | 0.00 Modify | 0.78446 | 0.78446 | 0.78446 | 0.0 | 0.15 Other | | 0.1068 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359922.0 ave 359922 max 359922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359922 Ave neighs/atom = 89.980500 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17534.926 -17534.926 -17670.029 -17670.029 261.36726 261.36726 44105.078 44105.078 128.48138 128.48138 3000 -17538.658 -17538.658 -17665.81 -17665.81 245.98482 245.98482 44134.746 44134.746 -1259.3038 -1259.3038 Loop time of 478.848 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.013 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 | 477.87 | 477.87 | 477.87 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15445 | 0.15445 | 0.15445 | 0.0 | 0.03 Output | 0.00021684 | 0.00021684 | 0.00021684 | 0.0 | 0.00 Modify | 0.71862 | 0.71862 | 0.71862 | 0.0 | 0.15 Other | | 0.1002 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360188.0 ave 360188 max 360188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360188 Ave neighs/atom = 90.047000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17517.744 -17517.744 -17655.668 -17655.668 266.82468 266.82468 44162.221 44162.221 -774.3976 -774.3976 4000 -17513.569 -17513.569 -17657.248 -17657.248 277.95646 277.95646 44172.593 44172.593 -1592.4464 -1592.4464 Loop time of 487.819 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.505 hours/ns, 2.050 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 | 486.83 | 486.83 | 486.83 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15492 | 0.15492 | 0.15492 | 0.0 | 0.03 Output | 0.00025335 | 0.00025335 | 0.00025335 | 0.0 | 0.00 Modify | 0.73765 | 0.73765 | 0.73765 | 0.0 | 0.15 Other | | 0.1011 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361690.0 ave 361690 max 361690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361690 Ave neighs/atom = 90.422500 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.569 -17513.569 -17657.248 -17657.248 277.95646 277.95646 44172.593 44172.593 -1592.4464 -1592.4464 5000 -17516.381 -17516.381 -17654.7 -17654.7 267.58591 267.58591 44163.442 44163.442 -672.81686 -672.81686 Loop time of 485.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.957 hours/ns, 2.058 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 | 484.84 | 484.84 | 484.84 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15681 | 0.15681 | 0.15681 | 0.0 | 0.03 Output | 0.00018098 | 0.00018098 | 0.00018098 | 0.0 | 0.00 Modify | 0.74442 | 0.74442 | 0.74442 | 0.0 | 0.15 Other | | 0.1023 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361706.0 ave 361706 max 361706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361706 Ave neighs/atom = 90.426500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.492321280036, Press = -229.486364779685 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17516.381 -17516.381 -17654.7 -17654.7 267.58591 267.58591 44163.442 44163.442 -672.81686 -672.81686 6000 -17511.731 -17511.731 -17652.279 -17652.279 271.9003 271.9003 44151.922 44151.922 717.56228 717.56228 Loop time of 508.675 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.299 hours/ns, 1.966 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.59 | 507.59 | 507.59 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.03 Output | 0.00021391 | 0.00021391 | 0.00021391 | 0.0 | 0.00 Modify | 0.81486 | 0.81486 | 0.81486 | 0.0 | 0.16 Other | | 0.1061 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361842.0 ave 361842 max 361842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361842 Ave neighs/atom = 90.460500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.95666591648, Press = 36.9329098006552 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17511.731 -17511.731 -17652.279 -17652.279 271.9003 271.9003 44151.922 44151.922 717.56228 717.56228 7000 -17517.685 -17517.685 -17656.966 -17656.966 269.44833 269.44833 44189.613 44189.613 -2768.6572 -2768.6572 Loop time of 516.848 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.569 hours/ns, 1.935 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 | 515.75 | 515.75 | 515.75 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16138 | 0.16138 | 0.16138 | 0.0 | 0.03 Output | 0.00028987 | 0.00028987 | 0.00028987 | 0.0 | 0.00 Modify | 0.82745 | 0.82745 | 0.82745 | 0.0 | 0.16 Other | | 0.1074 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362446.0 ave 362446 max 362446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362446 Ave neighs/atom = 90.611500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210775885215, Press = 21.1953904017514 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17517.685 -17517.685 -17656.966 -17656.966 269.44833 269.44833 44189.613 44189.613 -2768.6572 -2768.6572 8000 -17509.099 -17509.099 -17652.828 -17652.828 278.05378 278.05378 44153.935 44153.935 631.26753 631.26753 Loop time of 509.741 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 141.595 hours/ns, 1.962 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.65 | 508.65 | 508.65 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16362 | 0.16362 | 0.16362 | 0.0 | 0.03 Output | 0.00022357 | 0.00022357 | 0.00022357 | 0.0 | 0.00 Modify | 0.82347 | 0.82347 | 0.82347 | 0.0 | 0.16 Other | | 0.1063 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360494.0 ave 360494 max 360494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360494 Ave neighs/atom = 90.123500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.229610913808, Press = 5.73587920014109 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17509.099 -17509.099 -17652.828 -17652.828 278.05378 278.05378 44153.935 44153.935 631.26753 631.26753 9000 -17517.966 -17517.966 -17656.467 -17656.467 267.93932 267.93932 44155.366 44155.366 -590.72643 -590.72643 Loop time of 467.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.795 hours/ns, 2.140 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 | 466.29 | 466.29 | 466.29 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15178 | 0.15178 | 0.15178 | 0.0 | 0.03 Output | 0.00017605 | 0.00017605 | 0.00017605 | 0.0 | 0.00 Modify | 0.71994 | 0.71994 | 0.71994 | 0.0 | 0.15 Other | | 0.09907 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362286.0 ave 362286 max 362286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362286 Ave neighs/atom = 90.571500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.090898734777, Press = -7.48187537172525 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17517.966 -17517.966 -17656.467 -17656.467 267.93932 267.93932 44155.366 44155.366 -590.72643 -590.72643 10000 -17516.839 -17516.839 -17655.619 -17655.619 268.47896 268.47896 44113.023 44113.023 2714.3998 2714.3998 Loop time of 446.973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.159 hours/ns, 2.237 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 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1475 | 0.1475 | 0.1475 | 0.0 | 0.03 Output | 0.00018061 | 0.00018061 | 0.00018061 | 0.0 | 0.00 Modify | 0.66934 | 0.66934 | 0.66934 | 0.0 | 0.15 Other | | 0.09481 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362132.0 ave 362132 max 362132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362132 Ave neighs/atom = 90.533000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.054430416087, Press = 12.8499393595842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17516.839 -17516.839 -17655.619 -17655.619 268.47896 268.47896 44113.023 44113.023 2714.3998 2714.3998 11000 -17512.695 -17512.695 -17654.277 -17654.277 273.901 273.901 44152.79 44152.79 297.34381 297.34381 Loop time of 504.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.246 hours/ns, 1.981 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 503.81 | 503.81 | 503.81 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16232 | 0.16232 | 0.16232 | 0.0 | 0.03 Output | 0.00024668 | 0.00024668 | 0.00024668 | 0.0 | 0.00 Modify | 0.80774 | 0.80774 | 0.80774 | 0.0 | 0.16 Other | | 0.1064 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362596.0 ave 362596 max 362596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362596 Ave neighs/atom = 90.649000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.208368363208, Press = 7.73849831871887 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17512.695 -17512.695 -17654.277 -17654.277 273.901 273.901 44152.79 44152.79 297.34381 297.34381 12000 -17514.656 -17514.656 -17656.503 -17656.503 274.41275 274.41275 44146.341 44146.341 307.7006 307.7006 Loop time of 452.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.800 hours/ns, 2.208 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 451.96 | 451.96 | 451.96 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14717 | 0.14717 | 0.14717 | 0.0 | 0.03 Output | 0.00017772 | 0.00017772 | 0.00017772 | 0.0 | 0.00 Modify | 0.68177 | 0.68177 | 0.68177 | 0.0 | 0.15 Other | | 0.09592 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362042.0 ave 362042 max 362042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362042 Ave neighs/atom = 90.510500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440841479133, Press = 5.04630366272931 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17514.656 -17514.656 -17656.503 -17656.503 274.41275 274.41275 44146.341 44146.341 307.7006 307.7006 13000 -17519.748 -17519.748 -17655.095 -17655.095 261.83736 261.83736 44145.136 44145.136 487.86204 487.86204 Loop time of 446.353 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.987 hours/ns, 2.240 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 | 445.45 | 445.45 | 445.45 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14664 | 0.14664 | 0.14664 | 0.0 | 0.03 Output | 0.0001785 | 0.0001785 | 0.0001785 | 0.0 | 0.00 Modify | 0.6671 | 0.6671 | 0.6671 | 0.0 | 0.15 Other | | 0.09362 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361816.0 ave 361816 max 361816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361816 Ave neighs/atom = 90.454000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.282104001746, Press = 8.59340426492874 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17519.748 -17519.748 -17655.095 -17655.095 261.83736 261.83736 44145.136 44145.136 487.86204 487.86204 14000 -17511.039 -17511.039 -17653.666 -17653.666 275.92232 275.92232 44185.789 44185.789 -1715.1774 -1715.1774 Loop time of 446.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.957 hours/ns, 2.241 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 | 445.34 | 445.34 | 445.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.03 Output | 0.00019411 | 0.00019411 | 0.00019411 | 0.0 | 0.00 Modify | 0.66611 | 0.66611 | 0.66611 | 0.0 | 0.15 Other | | 0.09418 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361954.0 ave 361954 max 361954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361954 Ave neighs/atom = 90.488500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.227032718901, Press = 7.35736859790727 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17511.039 -17511.039 -17653.666 -17653.666 275.92232 275.92232 44185.789 44185.789 -1715.1774 -1715.1774 15000 -17511.855 -17511.855 -17655.149 -17655.149 277.21312 277.21312 44182.131 44182.131 -1848.918 -1848.918 Loop time of 446.003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.890 hours/ns, 2.242 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 | 445.1 | 445.1 | 445.1 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14596 | 0.14596 | 0.14596 | 0.0 | 0.03 Output | 0.00053331 | 0.00053331 | 0.00053331 | 0.0 | 0.00 Modify | 0.66754 | 0.66754 | 0.66754 | 0.0 | 0.15 Other | | 0.0939 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361394.0 ave 361394 max 361394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361394 Ave neighs/atom = 90.348500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.243171850693, Press = 9.35370443436374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17511.855 -17511.855 -17655.149 -17655.149 277.21312 277.21312 44182.131 44182.131 -1848.918 -1848.918 16000 -17512.831 -17512.831 -17656.815 -17656.815 278.54767 278.54767 44173.996 44173.996 -1668.1477 -1668.1477 Loop time of 445.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.760 hours/ns, 2.244 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 | 444.63 | 444.63 | 444.63 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14617 | 0.14617 | 0.14617 | 0.0 | 0.03 Output | 0.00020291 | 0.00020291 | 0.00020291 | 0.0 | 0.00 Modify | 0.66691 | 0.66691 | 0.66691 | 0.0 | 0.15 Other | | 0.09368 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361464.0 ave 361464 max 361464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361464 Ave neighs/atom = 90.366000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374797408322, Press = 2.79479043226877 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17512.831 -17512.831 -17656.815 -17656.815 278.54767 278.54767 44173.996 44173.996 -1668.1477 -1668.1477 17000 -17515.556 -17515.556 -17654.332 -17654.332 268.47158 268.47158 44135.763 44135.763 1366.4766 1366.4766 Loop time of 494.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.175 ns/day, 137.239 hours/ns, 2.024 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.01 | 493.01 | 493.01 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15901 | 0.15901 | 0.15901 | 0.0 | 0.03 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.78654 | 0.78654 | 0.78654 | 0.0 | 0.16 Other | | 0.1038 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360982.0 ave 360982 max 360982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360982 Ave neighs/atom = 90.245500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376790342707, Press = 3.60038908079511 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17515.556 -17515.556 -17654.332 -17654.332 268.47158 268.47158 44135.763 44135.763 1366.4766 1366.4766 18000 -17513.246 -17513.246 -17654.114 -17654.114 272.51839 272.51839 44141.182 44141.182 1101.9907 1101.9907 Loop time of 499.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.889 hours/ns, 2.000 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 | 498.93 | 498.93 | 498.93 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16071 | 0.16071 | 0.16071 | 0.0 | 0.03 Output | 0.00018099 | 0.00018099 | 0.00018099 | 0.0 | 0.00 Modify | 0.79922 | 0.79922 | 0.79922 | 0.0 | 0.16 Other | | 0.1049 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362022.0 ave 362022 max 362022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362022 Ave neighs/atom = 90.505500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.300467673949, Press = 4.55979904160151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17513.246 -17513.246 -17654.114 -17654.114 272.51839 272.51839 44141.182 44141.182 1101.9907 1101.9907 19000 -17513.636 -17513.636 -17656.422 -17656.422 276.2286 276.2286 44126.64 44126.64 1606.0785 1606.0785 Loop time of 447.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.181 hours/ns, 2.237 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 | 446.14 | 446.14 | 446.14 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14613 | 0.14613 | 0.14613 | 0.0 | 0.03 Output | 0.00018146 | 0.00018146 | 0.00018146 | 0.0 | 0.00 Modify | 0.66956 | 0.66956 | 0.66956 | 0.0 | 0.15 Other | | 0.09427 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362222.0 ave 362222 max 362222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362222 Ave neighs/atom = 90.555500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.228977658848, Press = 6.65115433781244 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17513.636 -17513.636 -17656.422 -17656.422 276.2286 276.2286 44126.64 44126.64 1606.0785 1606.0785 20000 -17516.79 -17516.79 -17654.078 -17654.078 265.59292 265.59292 44151.441 44151.441 320.40737 320.40737 Loop time of 464.015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 128.893 hours/ns, 2.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.06 | 463.06 | 463.06 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.03 Output | 0.00018211 | 0.00018211 | 0.00018211 | 0.0 | 0.00 Modify | 0.70542 | 0.70542 | 0.70542 | 0.0 | 0.15 Other | | 0.09718 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362466.0 ave 362466 max 362466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362466 Ave neighs/atom = 90.616500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.231970088158, Press = 5.04292190152658 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17516.79 -17516.79 -17654.078 -17654.078 265.59292 265.59292 44151.441 44151.441 320.40737 320.40737 21000 -17513.011 -17513.011 -17655.762 -17655.762 276.16159 276.16159 44142.278 44142.278 673.8231 673.8231 Loop time of 498.476 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.466 hours/ns, 2.006 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 497.42 | 497.42 | 497.42 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16033 | 0.16033 | 0.16033 | 0.0 | 0.03 Output | 0.00017875 | 0.00017875 | 0.00017875 | 0.0 | 0.00 Modify | 0.79205 | 0.79205 | 0.79205 | 0.0 | 0.16 Other | | 0.1063 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361706.0 ave 361706 max 361706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361706 Ave neighs/atom = 90.426500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.187787660929, Press = 2.32323160706206 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17513.011 -17513.011 -17655.762 -17655.762 276.16159 276.16159 44142.278 44142.278 673.8231 673.8231 22000 -17512.631 -17512.631 -17656.453 -17656.453 278.23239 278.23239 44163.001 44163.001 -778.2009 -778.2009 Loop time of 515.794 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 143.276 hours/ns, 1.939 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 | 514.69 | 514.69 | 514.69 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16344 | 0.16344 | 0.16344 | 0.0 | 0.03 Output | 0.00018165 | 0.00018165 | 0.00018165 | 0.0 | 0.00 Modify | 0.8355 | 0.8355 | 0.8355 | 0.0 | 0.16 Other | | 0.1086 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361778.0 ave 361778 max 361778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361778 Ave neighs/atom = 90.444500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.296387469024, Press = 2.33359051942997 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17512.631 -17512.631 -17656.453 -17656.453 278.23239 278.23239 44163.001 44163.001 -778.2009 -778.2009 23000 -17517.288 -17517.288 -17659.151 -17659.151 274.4442 274.4442 44136.158 44136.158 351.04167 351.04167 Loop time of 516.519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.477 hours/ns, 1.936 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 | 515.41 | 515.41 | 515.41 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16547 | 0.16547 | 0.16547 | 0.0 | 0.03 Output | 0.00022871 | 0.00022871 | 0.00022871 | 0.0 | 0.00 Modify | 0.83465 | 0.83465 | 0.83465 | 0.0 | 0.16 Other | | 0.1087 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361314.0 ave 361314 max 361314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361314 Ave neighs/atom = 90.328500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.270435664089, Press = 2.23294753890687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17517.288 -17517.288 -17659.151 -17659.151 274.4442 274.4442 44136.158 44136.158 351.04167 351.04167 24000 -17514.809 -17514.809 -17655.962 -17655.962 273.07126 273.07126 44161.295 44161.295 -697.62305 -697.62305 Loop time of 514.153 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.820 hours/ns, 1.945 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.05 | 513.05 | 513.05 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16391 | 0.16391 | 0.16391 | 0.0 | 0.03 Output | 0.00023533 | 0.00023533 | 0.00023533 | 0.0 | 0.00 Modify | 0.831 | 0.831 | 0.831 | 0.0 | 0.16 Other | | 0.1075 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361498.0 ave 361498 max 361498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361498 Ave neighs/atom = 90.374500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.190339903348, Press = 1.87862964156198 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17514.809 -17514.809 -17655.962 -17655.962 273.07126 273.07126 44161.295 44161.295 -697.62305 -697.62305 25000 -17517.836 -17517.836 -17657.666 -17657.666 270.5101 270.5101 44156.533 44156.533 -630.03064 -630.03064 Loop time of 512.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.464 hours/ns, 1.950 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.77 | 511.77 | 511.77 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16324 | 0.16324 | 0.16324 | 0.0 | 0.03 Output | 0.0002156 | 0.0002156 | 0.0002156 | 0.0 | 0.00 Modify | 0.83179 | 0.83179 | 0.83179 | 0.0 | 0.16 Other | | 0.1074 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361094.0 ave 361094 max 361094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361094 Ave neighs/atom = 90.273500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213464823284, Press = 1.23215383270183 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17517.836 -17517.836 -17657.666 -17657.666 270.5101 270.5101 44156.533 44156.533 -630.03064 -630.03064 26000 -17511.424 -17511.424 -17656.58 -17656.58 280.81404 280.81404 44168.291 44168.291 -1186.5319 -1186.5319 Loop time of 514.402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.889 hours/ns, 1.944 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.3 | 513.3 | 513.3 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16416 | 0.16416 | 0.16416 | 0.0 | 0.03 Output | 0.00018065 | 0.00018065 | 0.00018065 | 0.0 | 0.00 Modify | 0.83438 | 0.83438 | 0.83438 | 0.0 | 0.16 Other | | 0.1072 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361152.0 ave 361152 max 361152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361152 Ave neighs/atom = 90.288000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213783031684, Press = 1.19505264438906 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17511.424 -17511.424 -17656.58 -17656.58 280.81404 280.81404 44168.291 44168.291 -1186.5319 -1186.5319 27000 -17518.829 -17518.829 -17657.495 -17657.495 268.25857 268.25857 44132.963 44132.963 840.48798 840.48798 Loop time of 447.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.422 hours/ns, 2.233 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 | 447 | 447 | 447 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14681 | 0.14681 | 0.14681 | 0.0 | 0.03 Output | 0.00021893 | 0.00021893 | 0.00021893 | 0.0 | 0.00 Modify | 0.67429 | 0.67429 | 0.67429 | 0.0 | 0.15 Other | | 0.09347 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361436.0 ave 361436 max 361436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361436 Ave neighs/atom = 90.359000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.269080527612, Press = -0.680815345599349 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17518.829 -17518.829 -17657.495 -17657.495 268.25857 268.25857 44132.963 44132.963 840.48798 840.48798 28000 -17514.835 -17514.835 -17654.771 -17654.771 270.71651 270.71651 44129.808 44129.808 1745.9217 1745.9217 Loop time of 500.739 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 139.094 hours/ns, 1.997 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.68 | 499.68 | 499.68 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16089 | 0.16089 | 0.16089 | 0.0 | 0.03 Output | 0.00017893 | 0.00017893 | 0.00017893 | 0.0 | 0.00 Modify | 0.79546 | 0.79546 | 0.79546 | 0.0 | 0.16 Other | | 0.1047 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361610.0 ave 361610 max 361610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361610 Ave neighs/atom = 90.402500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220937272949, Press = -0.619350989869422 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17514.835 -17514.835 -17654.771 -17654.771 270.71651 270.71651 44129.808 44129.808 1745.9217 1745.9217 29000 -17516.084 -17516.084 -17657.762 -17657.762 274.08639 274.08639 44117.688 44117.688 1978.8134 1978.8134 Loop time of 447.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.245 hours/ns, 2.236 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 | 446.37 | 446.37 | 446.37 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14535 | 0.14535 | 0.14535 | 0.0 | 0.03 Output | 0.00018261 | 0.00018261 | 0.00018261 | 0.0 | 0.00 Modify | 0.67288 | 0.67288 | 0.67288 | 0.0 | 0.15 Other | | 0.09603 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361654.0 ave 361654 max 361654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361654 Ave neighs/atom = 90.413500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.164866668673, Press = 1.17063409049957 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17516.084 -17516.084 -17657.762 -17657.762 274.08639 274.08639 44117.688 44117.688 1978.8134 1978.8134 30000 -17516.938 -17516.938 -17657.372 -17657.372 271.68022 271.68022 44158.9 44158.9 -766.82525 -766.82525 Loop time of 446.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.084 hours/ns, 2.239 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 | 445.79 | 445.79 | 445.79 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14776 | 0.14776 | 0.14776 | 0.0 | 0.03 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.00 Modify | 0.67202 | 0.67202 | 0.67202 | 0.0 | 0.15 Other | | 0.0938 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362012.0 ave 362012 max 362012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362012 Ave neighs/atom = 90.503000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.188281928199, Press = 1.33975937063644 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17516.938 -17516.938 -17657.372 -17657.372 271.68022 271.68022 44158.9 44158.9 -766.82525 -766.82525 31000 -17516.246 -17516.246 -17657.143 -17657.143 272.57558 272.57558 44148.004 44148.004 58.059711 58.059711 Loop time of 446.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.925 hours/ns, 2.242 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 | 445.21 | 445.21 | 445.21 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1473 | 0.1473 | 0.1473 | 0.0 | 0.03 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.6723 | 0.6723 | 0.6723 | 0.0 | 0.15 Other | | 0.09424 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361064.0 ave 361064 max 361064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361064 Ave neighs/atom = 90.266000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.153823760992, Press = 1.57654789945457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17516.246 -17516.246 -17657.143 -17657.143 272.57558 272.57558 44148.004 44148.004 58.059711 58.059711 32000 -17513.916 -17513.916 -17655.368 -17655.368 273.64792 273.64792 44166.982 44166.982 -861.35272 -861.35272 Loop time of 447.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.275 hours/ns, 2.235 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 | 446.48 | 446.48 | 446.48 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14714 | 0.14714 | 0.14714 | 0.0 | 0.03 Output | 0.0001795 | 0.0001795 | 0.0001795 | 0.0 | 0.00 Modify | 0.672 | 0.672 | 0.672 | 0.0 | 0.15 Other | | 0.09493 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361222.0 ave 361222 max 361222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361222 Ave neighs/atom = 90.305500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.148633482334, Press = 1.51217571817831 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17513.916 -17513.916 -17655.368 -17655.368 273.64792 273.64792 44166.982 44166.982 -861.35272 -861.35272 33000 -17514.712 -17514.712 -17655.703 -17655.703 272.75674 272.75674 44171.255 44171.255 -1190.0572 -1190.0572 Loop time of 485.717 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.921 hours/ns, 2.059 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484.7 | 484.7 | 484.7 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15619 | 0.15619 | 0.15619 | 0.0 | 0.03 Output | 0.0002523 | 0.0002523 | 0.0002523 | 0.0 | 0.00 Modify | 0.7601 | 0.7601 | 0.7601 | 0.0 | 0.16 Other | | 0.1008 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361196.0 ave 361196 max 361196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361196 Ave neighs/atom = 90.299000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.121996892714, Press = 0.612112798228387 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17514.712 -17514.712 -17655.703 -17655.703 272.75674 272.75674 44171.255 44171.255 -1190.0572 -1190.0572 34000 -17516.025 -17516.025 -17655.592 -17655.592 270.00063 270.00063 44177.402 44177.402 -1779.2783 -1779.2783 Loop time of 515.968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.325 hours/ns, 1.938 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 | 514.86 | 514.86 | 514.86 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 0.03 Output | 0.00022948 | 0.00022948 | 0.00022948 | 0.0 | 0.00 Modify | 0.83168 | 0.83168 | 0.83168 | 0.0 | 0.16 Other | | 0.1073 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361242.0 ave 361242 max 361242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361242 Ave neighs/atom = 90.310500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.129804283341, Press = -0.785070847815626 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17516.025 -17516.025 -17655.592 -17655.592 270.00063 270.00063 44177.402 44177.402 -1779.2783 -1779.2783 35000 -17516.47 -17516.47 -17657.041 -17657.041 271.94294 271.94294 44192.598 44192.598 -2965.2504 -2965.2504 Loop time of 516.688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.524 hours/ns, 1.935 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 515.57 | 515.57 | 515.57 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1668 | 0.1668 | 0.1668 | 0.0 | 0.03 Output | 0.00017972 | 0.00017972 | 0.00017972 | 0.0 | 0.00 Modify | 0.83882 | 0.83882 | 0.83882 | 0.0 | 0.16 Other | | 0.1072 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361256.0 ave 361256 max 361256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361256 Ave neighs/atom = 90.314000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.077692066278, Press = -1.39737034128213 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17516.47 -17516.47 -17657.041 -17657.041 271.94294 271.94294 44192.598 44192.598 -2965.2504 -2965.2504 36000 -17517.094 -17517.094 -17656.761 -17656.761 270.19578 270.19578 44143.803 44143.803 489.36776 489.36776 Loop time of 511.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.053 hours/ns, 1.955 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 510.29 | 510.29 | 510.29 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16548 | 0.16548 | 0.16548 | 0.0 | 0.03 Output | 0.00018398 | 0.00018398 | 0.00018398 | 0.0 | 0.00 Modify | 0.82612 | 0.82612 | 0.82612 | 0.0 | 0.16 Other | | 0.1074 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360860.0 ave 360860 max 360860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360860 Ave neighs/atom = 90.215000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.093287036331, Press = 0.836753836740106 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17517.094 -17517.094 -17656.761 -17656.761 270.19578 270.19578 44143.803 44143.803 489.36776 489.36776 37000 -17508.301 -17508.301 -17650.721 -17650.721 275.52026 275.52026 44204.574 44204.574 -2428.74 -2428.74 Loop time of 514.278 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.855 hours/ns, 1.944 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 | 513.17 | 513.17 | 513.17 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16557 | 0.16557 | 0.16557 | 0.0 | 0.03 Output | 0.00022243 | 0.00022243 | 0.00022243 | 0.0 | 0.00 Modify | 0.83708 | 0.83708 | 0.83708 | 0.0 | 0.16 Other | | 0.1086 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361354.0 ave 361354 max 361354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361354 Ave neighs/atom = 90.338500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.127037720659, Press = -0.37617707116717 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17508.301 -17508.301 -17650.721 -17650.721 275.52026 275.52026 44204.574 44204.574 -2428.74 -2428.74 38000 -17517.44 -17517.44 -17658.599 -17658.599 273.08157 273.08157 44157.75 44157.75 -888.90194 -888.90194 Loop time of 494.194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.175 ns/day, 137.276 hours/ns, 2.023 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.14 | 493.14 | 493.14 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15887 | 0.15887 | 0.15887 | 0.0 | 0.03 Output | 0.00025207 | 0.00025207 | 0.00025207 | 0.0 | 0.00 Modify | 0.78563 | 0.78563 | 0.78563 | 0.0 | 0.16 Other | | 0.1045 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361160.0 ave 361160 max 361160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361160 Ave neighs/atom = 90.290000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.145956665969, Press = -0.55248209173304 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17517.44 -17517.44 -17658.599 -17658.599 273.08157 273.08157 44157.75 44157.75 -888.90194 -888.90194 39000 -17512.241 -17512.241 -17653.924 -17653.924 274.09498 274.09498 44123.965 44123.965 2215.093 2215.093 Loop time of 449.621 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 124.895 hours/ns, 2.224 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 | 448.71 | 448.71 | 448.71 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14563 | 0.14563 | 0.14563 | 0.0 | 0.03 Output | 0.000179 | 0.000179 | 0.000179 | 0.0 | 0.00 Modify | 0.6758 | 0.6758 | 0.6758 | 0.0 | 0.15 Other | | 0.09314 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360924.0 ave 360924 max 360924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360924 Ave neighs/atom = 90.231000 Neighbor list builds = 0 Dangerous builds = 0 44151.3440873224 LAMMPS calculation completed