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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9614516893 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_461927113651_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43665.961 43665.961 3453.7907 3453.7907 1000 -17508.946 -17508.946 -17649.352 -17649.352 271.62319 271.62319 44083.49 44083.49 -1165.9573 -1165.9573 Loop time of 397.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.549 hours/ns, 2.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 396.9 | 396.9 | 396.9 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16511 | 0.16511 | 0.16511 | 0.0 | 0.04 Output | 0.00028715 | 0.00028715 | 0.00028715 | 0.0 | 0.00 Modify | 0.80221 | 0.80221 | 0.80221 | 0.0 | 0.20 Other | | 0.1056 | | | 0.03 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17508.946 -17508.946 -17649.352 -17649.352 271.62319 271.62319 44083.49 44083.49 -1165.9573 -1165.9573 2000 -17516.516 -17516.516 -17662.146 -17662.146 281.72989 281.72989 44038.342 44038.342 -159.38939 -159.38939 Loop time of 417.647 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 116.013 hours/ns, 2.394 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 | 416.58 | 416.58 | 416.58 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1647 | 0.1647 | 0.1647 | 0.0 | 0.04 Output | 0.0002678 | 0.0002678 | 0.0002678 | 0.0 | 0.00 Modify | 0.79975 | 0.79975 | 0.79975 | 0.0 | 0.19 Other | | 0.1045 | | | 0.03 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: 342378.0 ave 342378 max 342378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342378 Ave neighs/atom = 85.594500 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17516.516 -17516.516 -17662.146 -17662.146 281.72989 281.72989 44038.342 44038.342 -159.38939 -159.38939 3000 -17516.742 -17516.742 -17657.902 -17657.902 273.08376 273.08376 44026.192 44026.192 645.1162 645.1162 Loop time of 420.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 116.907 hours/ns, 2.376 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 | 419.79 | 419.79 | 419.79 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16485 | 0.16485 | 0.16485 | 0.0 | 0.04 Output | 0.00031062 | 0.00031062 | 0.00031062 | 0.0 | 0.00 Modify | 0.8057 | 0.8057 | 0.8057 | 0.0 | 0.19 Other | | 0.1066 | | | 0.03 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: 342562.0 ave 342562 max 342562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342562 Ave neighs/atom = 85.640500 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17516.742 -17516.742 -17657.902 -17657.902 273.08376 273.08376 44026.192 44026.192 645.1162 645.1162 4000 -17514.171 -17514.171 -17651.636 -17651.636 265.93441 265.93441 44055.45 44055.45 -148.54143 -148.54143 Loop time of 413.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.829 hours/ns, 2.419 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 | 412.31 | 412.31 | 412.31 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16597 | 0.16597 | 0.16597 | 0.0 | 0.04 Output | 0.00021629 | 0.00021629 | 0.00021629 | 0.0 | 0.00 Modify | 0.79976 | 0.79976 | 0.79976 | 0.0 | 0.19 Other | | 0.1059 | | | 0.03 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: 342618.0 ave 342618 max 342618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342618 Ave neighs/atom = 85.654500 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17514.171 -17514.171 -17651.636 -17651.636 265.93441 265.93441 44055.45 44055.45 -148.54143 -148.54143 5000 -17518.451 -17518.451 -17658.314 -17658.314 270.57457 270.57457 44030.632 44030.632 448.54682 448.54682 Loop time of 420.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.742 hours/ns, 2.379 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 | 419.19 | 419.19 | 419.19 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16413 | 0.16413 | 0.16413 | 0.0 | 0.04 Output | 0.00023189 | 0.00023189 | 0.00023189 | 0.0 | 0.00 Modify | 0.81042 | 0.81042 | 0.81042 | 0.0 | 0.19 Other | | 0.1072 | | | 0.03 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: 342556.0 ave 342556 max 342556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342556 Ave neighs/atom = 85.639000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.222373932166, Press = -259.855891366686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17518.451 -17518.451 -17658.314 -17658.314 270.57457 270.57457 44030.632 44030.632 448.54682 448.54682 6000 -17513.269 -17513.269 -17656.129 -17656.129 276.37328 276.37328 44043.899 44043.899 35.521733 35.521733 Loop time of 417.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.891 hours/ns, 2.397 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 | 416.11 | 416.11 | 416.11 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.04 Output | 0.00022891 | 0.00022891 | 0.00022891 | 0.0 | 0.00 Modify | 0.8264 | 0.8264 | 0.8264 | 0.0 | 0.20 Other | | 0.1062 | | | 0.03 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: 342630.0 ave 342630 max 342630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342630 Ave neighs/atom = 85.657500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.83577302489, Press = 11.9911326333713 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17513.269 -17513.269 -17656.129 -17656.129 276.37328 276.37328 44043.899 44043.899 35.521733 35.521733 7000 -17517.729 -17517.729 -17657.286 -17657.286 269.98234 269.98234 44076.975 44076.975 -1513.6727 -1513.6727 Loop time of 418.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.285 hours/ns, 2.389 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 | 417.52 | 417.52 | 417.52 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16391 | 0.16391 | 0.16391 | 0.0 | 0.04 Output | 0.00018013 | 0.00018013 | 0.00018013 | 0.0 | 0.00 Modify | 0.83401 | 0.83401 | 0.83401 | 0.0 | 0.20 Other | | 0.1071 | | | 0.03 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: 342476.0 ave 342476 max 342476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342476 Ave neighs/atom = 85.619000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.99207903046, Press = -21.504211072985 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17517.729 -17517.729 -17657.286 -17657.286 269.98234 269.98234 44076.975 44076.975 -1513.6727 -1513.6727 8000 -17515.617 -17515.617 -17656.202 -17656.202 271.9707 271.9707 43982.639 43982.639 2585.7451 2585.7451 Loop time of 418.975 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.382 hours/ns, 2.387 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 | 417.88 | 417.88 | 417.88 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16385 | 0.16385 | 0.16385 | 0.0 | 0.04 Output | 0.00017796 | 0.00017796 | 0.00017796 | 0.0 | 0.00 Modify | 0.82954 | 0.82954 | 0.82954 | 0.0 | 0.20 Other | | 0.1058 | | | 0.03 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: 342536.0 ave 342536 max 342536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342536 Ave neighs/atom = 85.634000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894154337424, Press = -6.72181473035853 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17515.617 -17515.617 -17656.202 -17656.202 271.9707 271.9707 43982.639 43982.639 2585.7451 2585.7451 9000 -17521.248 -17521.248 -17658.788 -17658.788 266.0806 266.0806 44057.706 44057.706 -861.05601 -861.05601 Loop time of 405.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.733 hours/ns, 2.464 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 | 404.77 | 404.77 | 404.77 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16061 | 0.16061 | 0.16061 | 0.0 | 0.04 Output | 0.00029174 | 0.00029174 | 0.00029174 | 0.0 | 0.00 Modify | 0.80112 | 0.80112 | 0.80112 | 0.0 | 0.20 Other | | 0.1055 | | | 0.03 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: 342664.0 ave 342664 max 342664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342664 Ave neighs/atom = 85.666000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.463568977676, Press = 6.1380378566418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17521.248 -17521.248 -17658.788 -17658.788 266.0806 266.0806 44057.706 44057.706 -861.05601 -861.05601 10000 -17514.924 -17514.924 -17656.366 -17656.366 273.6282 273.6282 44048.468 44048.468 -195.23694 -195.23694 Loop time of 418.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.338 hours/ns, 2.388 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 | 417.7 | 417.7 | 417.7 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16549 | 0.16549 | 0.16549 | 0.0 | 0.04 Output | 0.00024023 | 0.00024023 | 0.00024023 | 0.0 | 0.00 Modify | 0.84766 | 0.84766 | 0.84766 | 0.0 | 0.20 Other | | 0.1072 | | | 0.03 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: 342722.0 ave 342722 max 342722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342722 Ave neighs/atom = 85.680500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.46487835895, Press = -7.53148777256408 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17514.924 -17514.924 -17656.366 -17656.366 273.6282 273.6282 44048.468 44048.468 -195.23694 -195.23694 11000 -17516.759 -17516.759 -17656.083 -17656.083 269.52988 269.52988 44030.24 44030.24 605.1244 605.1244 Loop time of 407.909 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.308 hours/ns, 2.452 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 | 406.84 | 406.84 | 406.84 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1623 | 0.1623 | 0.1623 | 0.0 | 0.04 Output utput | 0.00022558 | 0.00022558 | 0.00022558 | 0.0 | 0.00 Modify | 0.74667 | 0.74667 | 0.74667 | 0.0 | 0.19 Other | | 0.1014 | | | 0.03 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: 341870.0 ave 341870 max 341870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341870 Ave neighs/atom = 85.467500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.705398625107, Press = -0.474613920082797 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17447.998 -17447.998 -17623.037 -17623.037 338.62582 338.62582 44129.475 44129.475 175.85152 175.85152 12000 -17454.548 -17454.548 -17627.17 -17627.17 333.94906 333.94906 44114.266 44114.266 435.20225 435.20225 Loop time of 414.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.265 hours/ns, 2.410 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 | 413.87 | 413.87 | 413.87 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16339 | 0.16339 | 0.16339 | 0.0 | 0.04 Output | 0.00029148 | 0.00029148 | 0.00029148 | 0.0 | 0.00 Modify | 0.81357 | 0.81357 | 0.81357 | 0.0 | 0.20 Other | | 0.1059 | | | 0.03 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: 341880.0 ave 341880 max 341880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341880 Ave neighs/atom = 85.470000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931793593286, Press = -4.44265946707294 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17454.548 -17454.548 -17627.17 -17627.17 333.94906 333.94906 44114.266 44114.266 435.20225 435.20225 13000 -17448.636 -17448.636 -17621.235 -17621.235 333.90325 333.90325 44149.145 44149.145 -519.65697 -519.65697 Loop time of 403.228 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 112.008 hours/ns, 2.480 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 402.19 | 402.19 | 402.19 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16043 | 0.16043 | 0.16043 | 0.0 | 0.04 Output | 0.00023471 | 0.00023471 | 0.00023471 | 0.0 | 0.00 Modify | 0.7797 | 0.7797 | 0.7797 | 0.0 | 0.19 Other | | 0.1021 | | | 0.03 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: 341944.0 ave 341944 max 341944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341944 Ave neighs/atom = 85.486000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.139991192338, Press = -3.72299718118409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17448.636 -17448.636 -17621.235 -17621.235 333.90325 333.90325 44149.145 44149.145 -519.65697 -519.65697 14000 -17453.976 -17453.976 -17629.076 -17629.076 338.74198 338.74198 44139.111 44139.111 -776.88255 -776.88255 Loop time of 421.372 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.048 hours/ns, 2.373 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 | 420.28 | 420.28 | 420.28 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16359 | 0.16359 | 0.16359 | 0.0 | 0.04 Output | 0.00024603 | 0.00024603 | 0.00024603 | 0.0 | 0.00 Modify | 0.82509 | 0.82509 | 0.82509 | 0.0 | 0.20 Other | | 0.1064 | | | 0.03 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: 341694.0 ave 341694 max 341694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341694 Ave neighs/atom = 85.423500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.178776605563, Press = -0.534866051262211 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17453.976 -17453.976 -17629.076 -17629.076 338.74198 338.74198 44139.111 44139.111 -776.88255 -776.88255 15000 72 -17515.972 -17654.655 -17654.655 268.29252 268.29252 44083.029 44083.029 -1524.0092 -1524.0092 Loop time of 384.347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.763 hours/ns, 2.602 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 | 383.36 | 383.36 | 383.36 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1545 | 0.1545 | 0.1545 | 0.0 | 0.04 Output | 0.00048688 | 0.00048688 | 0.00048688 | 0.0 | 0.00 Modify | 0.73693 | 0.73693 | 0.73693 | 0.0 | 0.19 Other | | 0.09949 | | | 0.03 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: 342634.0 ave 342634 max 342634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342634 Ave neighs/atom = 85.658500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.830959005715, Press = -1.73258249965718 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17515.972 -17515.972 -17654.655 -17654.655 268.29252 268.29252 44083.029 44083.029 -1524.0092 -1524.0092 16000 -17516.003 -17516.003 -17658.372 -17658.372 275.42245 275.42245 44010.541 44010.541 1300.8424 1300.8424 Loop time of 405.133 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.537 hours/ns, 2.468 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 | 404.07 | 404.07 | 404.07 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16109 | 0.16109 | 0.16109 | 0.0 | 0.04 Output | 0.00017996 | 0.00017996 | 0.00017996 | 0.0 | 0.00 Modify | 0.79428 | 0.79428 | 0.79428 | 0.0 | 0.20 Other | | 0.1036 | | | 0.03 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: 342582.0 ave 342582 max 342582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342582 Ave neighs/atom = 85.645500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.930726765296, Press = -3.76532553454478 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17516.003 -17516.003 -17658.372 -17658.372 275.42245 275.42245 44010.541 44010.541 1300.8424 1300.8424 17000 -17514.66 -17514.66 -17656.84 -17656.84 275.05723 275.05723 44040.215 44040.215 211.41934 211.41934 Loop time of 418.687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.302 hours/ns, 2.388 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 | 417.59 | 417.59 | 417.59 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16424 | 0.16424 | 0.16424 | 0.0 | 0.04 Output | 0.00017849 | 0.00017849 | 0.00017849 | 0.0 | 0.00 Modify | 0.8235 | 0.8235 | 0.8235 | 0.0 | 0.20 Other | | 0.1052 | | | 0.03 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: 342700.0 ave 342700 max 342700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342700 Ave neighs/atom = 85.675000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.96850556628, Press = 2.02841615058275 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17514.66 -17514.66 -17656.84 -17656.84 275.05723 275.05723 44040.215 44040.215 211.41934 211.41934 18000 -17516.277 -17516.277 -17658.011 -17658.011 274.19437 274.19437 44084.077 44084.077 -1712.6781 -1712.6781 Loop time of 418.453 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.237 hours/ns, 2.390 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 | 417.34 | 417.34 | 417.34 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16654 | 0.16654 | 0.16654 | 0.0 | 0.04 Output | 0.00017992 | 0.00017992 | 0.00017992 | 0.0 | 0.00 Modify | 0.8433 | 0.8433 | 0.8433 | 0.0 | 0.20 Other | | 0.1068 | | | 0.03 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: 342644.0 ave 342644 max 342644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342644 Ave neighs/atom = 85.661000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.968783712299, Press = -3.34866770316784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17516.277 -17516.277 -17658.011 -17658.011 274.19437 274.19437 44084.077 44084.077 -1712.6781 -1712.6781 19000 -17514.186 -17514.186 -17655.821 -17655.821 274.00153 274.00153 43993.633 43993.633 2220.8146 2220.8146 Loop time of 418.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.370 hours/ns, 2.387 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 | 417.83 | 417.83 | 417.83 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16453 | 0.16453 | 0.16453 | 0.0 | 0.04 Output | 0.00017772 | 0.00017772 | 0.00017772 | 0.0 | 0.00 Modify | 0.83523 | 0.83523 | 0.83523 | 0.0 | 0.20 Other | | 0.1067 | | | 0.03 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: 342628.0 ave 342628 max 342628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342628 Ave neighs/atom = 85.657000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.004688933691, Press = -2.14478919103736 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17514.186 -17514.186 -17655.821 -17655.821 274.00153 274.00153 43993.633 43993.633 2220.8146 2220.8146 20000 -17519.218 -17519.218 -17657.02 -17657.02 266.58597 266.58597 44057.976 44057.976 -761.2133 -761.2133 Loop time of 420.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.685 hours/ns, 2.381 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.97 | 418.97 | 418.97 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16476 | 0.16476 | 0.16476 | 0.0 | 0.04 Output | 0.00029603 | 0.00029603 | 0.00029603 | 0.0 | 0.00 Modify | 0.83052 | 0.83052 | 0.83052 | 0.0 | 0.20 Other | | 0.1064 | | | 0.03 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: 342610.0 ave 342610 max 342610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342610 Ave neighs/atom = 85.652500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.948779076642, Press = 2.18900759950035 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17519.218 -17519.218 -17657.02 -17657.02 266.58597 266.58597 44057.976 44057.976 -761.2133 -761.2133 21000 -17514.371 -17514.371 -17658.347 -17658.347 278.53005 278.53005 44062.088 44062.088 -817.31079 -817.31079 Loop time of 412.561 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.600 hours/ns, 2.424 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 | 411.48 | 411.48 | 411.48 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16292 | 0.16292 | 0.16292 | 0.0 | 0.04 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.80944 | 0.80944 | 0.80944 | 0.0 | 0.20 Other | | 0.1051 | | | 0.03 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: 342584.0 ave 342584 max 342584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342584 Ave neighs/atom = 85.646000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.952799093059, Press = -3.10115351774852 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17514.371 -17514.371 -17658.347 -17658.347 278.53005 278.53005 44062.088 44062.088 -817.31079 -817.31079 22000 -17516.294 -17516.294 -17658.042 -17658.042 274.22197 274.22197 44024.239 44024.239 720.77415 720.77415 Loop time of 409.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.828 hours/ns, 2.440 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 | 408.71 | 408.71 | 408.71 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1614 | 0.1614 | 0.1614 | 0.0 | 0.04 Output | 0.00023133 | 0.00023133 | 0.00023133 | 0.0 | 0.00 Modify | 0.80163 | 0.80163 | 0.80163 | 0.0 | 0.20 Other | | 0.1055 | | | 0.03 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: 342550.0 ave 342550 max 342550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342550 Ave neighs/atom = 85.637500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.985170879893, Press = -0.464649974586188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17516.294 -17516.294 -17658.042 -17658.042 274.22197 274.22197 44024.239 44024.239 720.77415 720.77415 23000 -17512.524 -17512.524 -17654.506 -17654.506 274.67377 274.67377 44054.713 44054.713 -247.69366 -247.69366 Loop time of 397.613 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.448 hours/ns, 2.515 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 | 396.58 | 396.58 | 396.58 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15776 | 0.15776 | 0.15776 | 0.0 | 0.04 Output | 0.00017926 | 0.00017926 | 0.00017926 | 0.0 | 0.00 Modify | 0.7713 | 0.7713 | 0.7713 | 0.0 | 0.19 Other | | 0.1034 | | | 0.03 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: 342590.0 ave 342590 max 342590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342590 Ave neighs/atom = 85.647500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.117474257081, Press = -0.489064134929174 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17512.524 -17512.524 -17654.506 -17654.506 274.67377 274.67377 44054.713 44054.713 -247.69366 -247.69366 24000 -17518.962 -17518.962 -17657.74 -17657.74 268.4754 268.4754 44035.945 44035.945 144.51082 144.51082 Loop time of 395.517 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 109.866 hours/ns, 2.528 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 | 394.49 | 394.49 | 394.49 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15626 | 0.15626 | 0.15626 | 0.0 | 0.04 Output | 0.00023228 | 0.00023228 | 0.00023228 | 0.0 | 0.00 Modify | 0.76647 | 0.76647 | 0.76647 | 0.0 | 0.19 Other | | 0.1019 | | | 0.03 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: 342502.0 ave 342502 max 342502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342502 Ave neighs/atom = 85.625500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.145293094559, Press = -1.78280117510265 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17518.962 -17518.962 -17657.74 -17657.74 268.4754 268.4754 44035.945 44035.945 144.51082 144.51082 25000 -17514.704 -17514.704 -17658.131 -17658.131 277.46937 277.46937 44012.369 44012.369 1236.3522 1236.3522 Loop time of 415.306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.363 hours/ns, 2.408 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 | 414.21 | 414.21 | 414.21 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16461 | 0.16461 | 0.16461 | 0.0 | 0.04 Output | 0.00017789 | 0.00017789 | 0.00017789 | 0.0 | 0.00 Modify | 0.82855 | 0.82855 | 0.82855 | 0.0 | 0.20 Other | | 0.1065 | | | 0.03 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: 342686.0 ave 342686 max 342686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342686 Ave neighs/atom = 85.671500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.206050442473, Press = 0.315585176527904 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17514.704 -17514.704 -17658.131 -17658.131 277.46937 277.46937 44012.369 44012.369 1236.3522 1236.3522 26000 -17518.204 -17518.204 -17659.524 -17659.524 273.39314 273.39314 44101.692 44101.692 -2683.3417 -2683.3417 Loop time of 388.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.803 hours/ns, 2.577 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.09 | 387.09 | 387.09 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15589 | 0.15589 | 0.15589 | 0.0 | 0.04 Output | 0.00017866 | 0.00017866 | 0.00017866 | 0.0 | 0.00 Modify | 0.74594 | 0.74594 | 0.74594 | 0.0 | 0.19 Other | | 0.1008 | | | 0.03 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: 342642.0 ave 342642 max 342642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342642 Ave neighs/atom = 85.660500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.226526054722, Press = -0.411384015651128 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17518.204 -17518.204 -17659.524 -17659.524 273.39314 273.39314 44101.692 44101.692 -2683.3417 -2683.3417 27000 -17514.614 -17514.614 -17653.724 -17653.724 269.11675 269.11675 44012.276 44012.276 1537.842 1537.842 Loop time of 388.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 107.975 hours/ns, 2.573 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 | 387.71 | 387.71 | 387.71 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15601 | 0.15601 | 0.15601 | 0.0 | 0.04 Output | 0.00022706 | 0.00022706 | 0.00022706 | 0.0 | 0.00 Modify | 0.74725 | 0.74725 | 0.74725 | 0.0 | 0.19 Other | | 0.1004 | | | 0.03 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: 342468.0 ave 342468 max 342468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342468 Ave neighs/atom = 85.617000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212073834312, Press = -2.74471573072526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17514.614 -17514.614 -17653.724 -17653.724 269.11675 269.11675 44012.276 44012.276 1537.842 1537.842 28000 -17519.417 -17519.417 -17659.561 -17659.561 271.11732 271.11732 44033.865 44033.865 136.46787 136.46787 Loop time of 389.138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.094 hours/ns, 2.570 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 | 388.12 | 388.12 | 388.12 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15729 | 0.15729 | 0.15729 | 0.0 | 0.04 Output | 0.00022346 | 0.00022346 | 0.00022346 | 0.0 | 0.00 Modify | 0.75644 | 0.75644 | 0.75644 | 0.0 | 0.19 Other | | 0.101 | | | 0.03 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: 342540.0 ave 342540 max 342540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342540 Ave neighs/atom = 85.635000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.133076883497, Press = 0.672895605099302 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17519.417 -17519.417 -17659.561 -17659.561 271.11732 271.11732 44033.865 44033.865 136.46787 136.46787 29000 -17515.518 -17515.518 -17658.634 -17658.634 276.86774 276.86774 44065.085 44065.085 -1036.9455 -1036.9455 Loop time of 400.861 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.350 hours/ns, 2.495 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 | 399.82 | 399.82 | 399.82 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16002 | 0.16002 | 0.16002 | 0.0 | 0.04 Output | 0.00027768 | 0.00027768 | 0.00027768 | 0.0 | 0.00 Modify | 0.78188 | 0.78188 | 0.78188 | 0.0 | 0.20 Other | | 0.1031 | | | 0.03 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: 342586.0 ave 342586 max 342586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342586 Ave neighs/atom = 85.646500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.119466038163, Press = -1.16351610616748 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet runlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17498.116 -17498.116 -17649.121 -17649.121 292.1308 292.1308 44022.687 44022.687 1697.4215 1697.4215 30000 -17493.344 -17493.344 -17646.538 -17646.538 296.36319 296.36319 44049.202 44049.202 941.67401 941.67401 Loop time of 420.132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.703 hours/ns, 2.380 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 | 419.03 | 419.03 | 419.03 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16288 | 0.16288 | 0.16288 | 0.0 | 0.04 Output | 0.00024264 | 0.00024264 | 0.00024264 | 0.0 | 0.00 Modify | 0.83306 | 0.83306 | 0.83306 | 0.0 | 0.20 Other | | 0.1066 | | | 0.03 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: 342502.0 ave 342502 max 342502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342502 Ave neighs/atom = 85.625500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.742754399228, Press = 1.55191299512436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17493.344 -17493.344 -17646.538 -17646.538 296.36319 296.36319 44049.202 44049.202 941.67401 941.67401 31000 -17497.201 -17497.201 -17647.549 -17647.549 290.85801 290.85801 44072.243 44072.243 -142.89071 -142.89071 Loop time of 420.496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 116.804 hours/ns, 2.378 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 | 419.4 | 419.4 | 419.4 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16158 | 0.16158 | 0.16158 | 0.0 | 0.04 Output | 0.00025223 | 0.00025223 | 0.00025223 | 0.0 | 0.00 Modify | 0.83007 | 0.83007 | 0.83007 | 0.0 | 0.20 Other | | 0.1059 | | | 0.03 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: 342316.0 ave 342316 max 342316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342316 Ave neighs/atom = 85.579000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.789166439422, Press = 1.47555817758788 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17497.201 -17497.201 -17647.549 -17647.549 290.85801 290.85801 44072.243 44072.243 -142.89071 -142.89071 32000 -17489.451 -17489.451 -17642.319 -17642.319 295.73414 295.73414 44087.873 44087.873 -317.13504 -317.13504 Loop time of 376.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.484 hours/ns, 2.659 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 | 375.18 | 375.18 | 375.18 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.04 Output | 0.00017616 | 0.00017616 | 0.00017616 | 0.0 | 0.00 Modify | 0.71274 | 0.71274 | 0.71274 | 0.0 | 0.19 Other | | 0.09786 | | | 0.03 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: 342342.0 ave 342342 max 342342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342342 Ave neighs/atom = 85.585500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874352656988, Press = 0.716845086007958 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17489.451 -17489.451 -17642.319 -17642.319 295.73414 295.73414 44087.873 44087.873 -317.13504 -317.13504 33000 -17496.766 -17496.766 -17649.635 -17649.635 295.73535 295.73535 44075.355 44075.355 -409.63347 -409.63347 Loop time of 398.546 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.707 hours/ns, 2.509 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 | 397.52 | 397.52 | 397.52 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15497 | 0.15497 | 0.15497 | 0.0 | 0.04 Output | 0.0001804 | 0.0001804 | 0.0001804 | 0.0 | 0.00 Modify | 0.76589 | 0.76589 | 0.76589 | 0.0 | 0.19 Other | | 0.1018 | | | 0.03 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: 342200.0 ave 342200 max 342200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342200 Ave neighs/atom = 85.550000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903391679061, Press = 0.192078670721381 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17496.766 -17496.766 -17649.635 -17649.635 295.73535 295.73535 44075.355 44075.355 -409.63347 -409.63347 34000 -17496.314 -17496.314 -17645.22 -17645.22 288.06977 288.06977 44069.818 44069.818 81.081753 81.081753 Loop time of 395.711 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 109.920 hours/ns, 2.527 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 | 394.69 | 394.69 | 394.69 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1551 | 0.1551 | 0.1551 | 0.0 | 0.04 Output | 0.00017787 | 0.00017787 | 0.00017787 | 0.0 | 0.00 Modify | 0.76714 | 0.76714 | 0.76714 | 0.0 | 0.19 Other | | 0.1025 | | | 0.03 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: 342386.0 ave 342386 max 342386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342386 Ave neighs/atom = 85.596500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925268473112, Press = -0.0227437599669136 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17496.314 -17496.314 -17645.22 -17645.22 288.06977 288.06977 44069.818 44069.818 81.081753 81.081753 35000 -17498.678 -17498.678 -17648.708 -17648.708 290.24243 290.24243 44063.228 44063.228 94.544595 94.544595 Loop time of 396.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.058 hours/ns, 2.524 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 | 395.21 | 395.21 | 395.21 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15125 | 0.15125 | 0.15125 | 0.0 | 0.04 Output | 0.0001769 | 0.0001769 | 0.0001769 | 0.0 | 0.00 Modify | 0.74967 | 0.74967 | 0.74967 | 0.0 | 0.19 Other | | 0.1012 | | | 0.03 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: 342302.0 ave 342302 max 342302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342302 Ave neighs/atom = 85.575500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920929187837, Press = 0.0708906958219475 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17498.678 -17498.678 -17648.708 -17648.708 290.24243 290.24243 44063.228 44063.228 94.544595 94.544595 36000 -17494.839 -17494.839 -17647.247 -17647.247 294.84343 294.84343 44068.597 44068.597 68.525594 68.525594 Loop time of 417.709 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 116.030 hours/ns, 2.394 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 | 416.61 | 416.61 | 416.61 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.04 Output | 0.00027683 | 0.00027683 | 0.00027683 | 0.0 | 0.00 Modify | 0.82918 | 0.82918 | 0.82918 | 0.0 | 0.20 Other | | 0.1067 | | | 0.03 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: 342464.0 ave 342464 max 342464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342464 Ave neighs/atom = 85.616000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934146307281, Press = 0.31735158637067 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17494.839 -17494.839 -17647.247 -17647.247 294.84343 294.84343 44068.597 44068.597 68.525594 68.525594 37000 -17495.547 -17495.547 -17648.964 -17648.964 296.79583 296.79583 44072.047 44072.047 -188.27111 -188.27111 Loop time of 383.946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.652 hours/ns, 2.605 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 | 382.97 | 382.97 | 382.97 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.04 Output | 0.00017911 | 0.00017911 | 0.00017911 | 0.0 | 0.00 Modify | 0.73208 | 0.73208 | 0.73208 | 0.0 | 0.19 Other | | 0.09984 | | | 0.03 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: 342464.0 ave 342464 max 342464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342464 Ave neighs/atom = 85.616000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.93119584498, Press = 0.589998244356556 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17495.547 -17495.547 -17648.964 -17648.964 296.79583 296.79583 44072.047 44072.047 -188.27111 -188.27111 38000 -17501.019 -17501.019 -17651.354 -17651.354 290.83388 290.83388 44083.192 44083.192 -962.33098 -962.33098 Loop time of 378.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.204 hours/ns, 2.640 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 | 377.77 | 377.77 | 377.77 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14805 | 0.14805 | 0.14805 | 0.0 | 0.04 Output | 0.00018136 | 0.00018136 | 0.00018136 | 0.0 | 0.00 Modify | 0.71584 | 0.71584 | 0.71584 | 0.0 | 0.19 Other | | 0.09785 | | | 0.03 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: 342474.0 ave 342474 max 342474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342474 Ave neighs/atom = 85.618500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906362758327, Press = 0.401573258941076 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17501.019 -17501.019 -17651.354 -17651.354 290.83388 290.83388 44083.192 44083.192 -962.33098 -962.33098 39000 -17491.649 -17491.649 -17646.523 -17646.523 299.61523 299.61523 44115.733 44115.733 -1786.813 -1786.813 Loop time of 423.485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.635 hours/ns, 2.361 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 | 422.38 | 422.38 | 422.38 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16092 | 0.16092 | 0.16092 | 0.0 | 0.04 Output | 0.00022966 | 0.00022966 | 0.00022966 | 0.0 | 0.00 Modify | 0.83993 | 0.83993 | 0.83993 | 0.0 | 0.20 Other | | 0.1072 | | | 0.03 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: 342516.0 ave 342516 max 342516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342516 Ave neighs/atom = 85.629000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878453951229, Press = -0.620003429186396 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17491.649 -17491.649 -17646.523 -17646.523 299.61523 299.61523 44115.733 44115.733 -1786.813 -1786.813 40000 -17497.545 -17497.545 -17648.743 -17648.743 292.50231 292.50231 44088.129 44088.129 -905.57234 -905.57234 Loop time of 390.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.422 hours/ns, 2.562 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.32 | 389.32 | 389.32 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14914 | 0.14914 | 0.14914 | 0.0 | 0.04 Output | 0.00024869 | 0.00024869 | 0.00024869 | 0.0 | 0.00 Modify | 0.74372 | 0.74372 | 0.74372 | 0.0 | 0.19 Other | | 0.1021 | | | 0.03 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: 342226.0 ave 342226 max 342226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342226 Ave neighs/atom = 85.556500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900374441302, Press = -1.83724928070919 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metmetal 40000 -17474.383 -17474.383 -17638.323 -17638.323 317.15194 317.15194 44134.264 44134.264 -1657.1389 -1657.1389 41000 -17477.589 -17477.589 -17638.07 -17638.07 310.46204 310.46204 44135.606 44135.606 -1721.6999 -1721.6999 Loop time of 414.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 115.103 hours/ns, 2.413 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 | 413.29 | 413.29 | 413.29 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16004 | 0.16004 | 0.16004 | 0.0 | 0.04 Output | 0.00025877 | 0.00025877 | 0.00025877 | 0.0 | 0.00 Modify | 0.81589 | 0.81589 | 0.81589 | 0.0 | 0.20 Other | | 0.1068 | | | 0.03 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: 342152.0 ave 342152 max 342152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342152 Ave neighs/atom = 85.538000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890555244694, Press = 0.317542184830861 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17477.589 -17477.589 -17638.07 -17638.07 310.46204 310.46204 44135.606 44135.606 -1721.6999 -1721.6999 42000 -17475.869 -17475.869 -17636.577 -17636.577 310.90161 310.90161 44144.131 44144.131 -2051.1687 -2051.1687 Loop time of 389.155 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.099 hours/ns, 2.570 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 | 388.15 | 388.15 | 388.15 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15425 | 0.15425 | 0.15425 | 0.0 | 0.04 Output | 0.00017719 | 0.00017719 | 0.00017719 | 0.0 | 0.00 Modify | 0.74483 | 0.74483 | 0.74483 | 0.0 | 0.19 Other | | 0.1018 | | | 0.03 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: 342082.0 ave 342082 max 342082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342082 Ave neighs/atom = 85.520500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899051351854, Press = 1.29435869781348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17475.869 -17475.869 -17636.577 -17636.577 310.90161 310.90161 44144.131 44144.131 -2051.1687 -2051.1687 43000 -17472.887 -17472.887 -17636.635 -17636.635 316.78231 316.78231 44115.699 44115.699 -748.94583 -748.94583 Loop time of 381.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.080 hours/ns, 2.619 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 | 380.92 | 380.92 | 380.92 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14967 | 0.14967 | 0.14967 | 0.0 | 0.04 Output | 0.0001783 | 0.0001783 | 0.0001783 | 0.0 | 0.00 Modify | 0.7214 | 0.7214 | 0.7214 | 0.0 | 0.19 Other | | 0.1003 | | | 0.03 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: 341980.0 ave 341980 max 341980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341980 Ave neighs/atom = 85.495000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.880591178906, Press = 1.53264355902727 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17472.887 -17472.887 -17636.635 -17636.635 316.78231 316.78231 44115.699 44115.699 -748.94583 -748.94583 44000 -17477.803 -17477.803 -17640.667 -17640.667 315.07041 315.07041 44093.469 44093.469 -173.63469 -173.63469 Loop time of 405.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.533 hours/ns, 2.468 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 | 404.07 | 404.07 | 404.07 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15663 | 0.15663 | 0.15663 | 0.0 | 0.04 Output | 0.00023465 | 0.00023465 | 0.00023465 | 0.0 | 0.00 Modify | 0.78491 | 0.78491 | 0.78491 | 0.0 | 0.19 Other | | 0.1049 | | | 0.03 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: 341970.0 ave 341970 max 341970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341970 Ave neighs/atom = 85.492500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889759214511, Press = 0.524069723942334 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17477.803 -17477.803 -17640.667 -17640.667 315.07041 315.07041 44093.469 44093.469 -173.63469 -173.63469 45000 -17473.95 -17473.95 -17635.563 -17635.563 312.65123 312.65123 44091.213 44091.213 301.70786 301.70786 Loop time of 413.588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.886 hours/ns, 2.418 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 | 412.51 | 412.51 | 412.51 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16031 | 0.16031 | 0.16031 | 0.0 | 0.04 Output | 0.00017938 | 0.00017938 | 0.00017938 | 0.0 | 0.00 Modify | 0.80741 | 0.80741 | 0.80741 | 0.0 | 0.20 Other | | 0.1056 | | | 0.03 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: 342202.0 ave 342202 max 342202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342202 Ave neighs/atom = 85.550500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900773688675, Press = 0.424354045513035 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17473.95 -17473.95 -17635.563 -17635.563 312.65123 312.65123 44091.213 44091.213 301.70786 301.70786 46000 -17471.77 -17471.77 -17635.59 -17635.59 316.91985 316.91985 44080.261 44080.261 830.33954 830.33954 Loop time of 389.949 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.319 hours/ns, 2.564 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 | 388.95 | 388.95 | 388.95 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.04 Output | 0.00017705 | 0.00017705 | 0.00017705 | 0.0 | 0.00 Modify | 0.74482 | 0.74482 | 0.74482 | 0.0 | 0.19 Other | | 0.1026 | | | 0.03 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: 342086.0 ave 342086 max 342086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342086 Ave neighs/atom = 85.521500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903747751546, Press = 0.321883749135379 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17471.77 -17471.77 -17635.59 -17635.59 316.91985 316.91985 44080.261 44080.261 830.33954 830.33954 47000 -17481.15 -17481.15 -17638.978 -17638.978 305.32788 305.32788 44009.77 44009.77 3358.1759 3358.1759 Loop time of 400.774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.326 hours/ns, 2.495 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 | 399.73 | 399.73 | 399.73 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15677 | 0.15677 | 0.15677 | 0.0 | 0.04 Output | 0.0001778 | 0.0001778 | 0.0001778 | 0.0 | 0.00 Modify | 0.78478 | 0.78478 | 0.78478 | 0.0 | 0.20 Other | | 0.1056 | | | 0.03 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: 342118.0 ave 342118 max 342118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342118 Ave neighs/atom = 85.529500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874936595819, Press = 1.14308755741549 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17481.15 -17481.15 -17638.978 -17638.978 305.32788 305.32788 44009.77 44009.77 3358.1759 3358.1759 48000 -17471.266 -17471.266 -17634.055 -17634.055 314.92539 314.92539 44013.731 44013.731 3797.8172 3797.8172 Loop time of 359.853 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 99.959 hours/ns, 2.779 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 | 358.94 | 358.94 | 358.94 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1431 | 0.1431 | 0.1431 | 0.0 | 0.04 Output | 0.00017625 | 0.00017625 | 0.00017625 | 0.0 | 0.00 Modify | 0.66627 | 0.66627 | 0.66627 | 0.0 | 0.19 Other | | 0.09939 | | | 0.03 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: 342384.0 ave 342384 max 342384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342384 Ave neighs/atom = 85.596000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.861408417825, Press = 0.333018778739653 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17471.266 -17471.266 -17634.055 -17634.055 314.92539 314.92539 44013.731 44013.731 3797.8172 3797.8172 49000 -17479.345 -17479.345 -17639.657 -17639.657 310.13565 310.13565 44038.824 44038.824 2223.146 2223.146 Loop time of 384.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.757 hours/ns, 2.602 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 | 383.34 | 383.34 | 383.34 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.04 Output | 0.00017835 | 0.00017835 | 0.00017835 | 0.0 | 0.00 Modify | 0.72956 | 0.72956 | 0.72956 | 0.0 | 0.19 Other | | 0.1018 | | | 0.03 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: 342322.0 ave 342322 max 342322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342322 Ave neighs/atom = 85.580500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832323806691, Press = -0.275059225412987 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17479.345 -17479.345 -17639.657 -17639.657 310.13565 310.13565 44038.824 44038.824 2223.146 2223.146 50000 -17471.509 -17471.509 -17635.551 -17635.551 317.34974 317.34974 44076.061 44076.061 987.19417 987.19417 Loop time of 379.752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.487 hours/ns, 2.633 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 | 378.78 | 378.78 | 378.78 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14928 | 0.14928 | 0.14928 | 0.0 | 0.04 Output | 0.00017733 | 0.00017733 | 0.00017733 | 0.0 | 0.00 Modify | 0.72036 | 0.72036 | 0.72036 | 0.0 | 0.19 Other | | 0.1003 | | | 0.03 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: 342408.0 ave 342408 max 342408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342408 Ave neighs/atom = 85.602000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.814262755902, Press = -0.452164237312651 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17471.509 -17471.509 -17635.551 -17635.551 317.34974 317.34974 44076.061 44076.061 987.19417 987.19417 51000 -17475.159 -17475.159 -17639.844 -17639.844 318.59522 318.59522 44080.5 44080.5 490.0258 490.0258 Loop time of 408.688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.524 hours/ns, 2.447 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 | 407.64 | 407.64 | 407.64 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1572 | 0.1572 | 0.1572 | 0.0 | 0.04 Output | 0.00018663 | 0.00018663 | 0.00018663 | 0.0 | 0.00 Modify | 0.78978 | 0.78978 | 0.78978 | 0.0 | 0.19 Other | | 0.1054 | | | 0.03 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: 342192.0 ave 342192 max 342192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342192 Ave neighs/atom = 85.548000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853783648192, Press = -0.683629974976695 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17475.159 -17475.159 -17639.844 -17639.844 318.59522 318.59522 44080.5 44080.5 490.0258 490.0258 52000 -17472.39 -17472.39 -17636.321 -17636.321 317.13606 317.13606 44102.122 44102.122 -116.59745 -116.59745 Loop time of 398.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.794 hours/ns, 2.507 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 | 397.82 | 397.82 | 397.82 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15683 | 0.15683 | 0.15683 | 0.0 | 0.04 Output | 0.0032564 | 0.0032564 | 0.0032564 | 0.0 | 0.00 Modify | 0.77639 | 0.77639 | 0.77639 | 0.0 | 0.19 Other | | 0.1046 | | | 0.03 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: 342262.0 ave 342262 max 342262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342262 Ave neighs/atom = 85.565500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864632903197, Press = -0.892184767373252 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17472.39 -17472.39 -17636.321 -17636.321 317.13606 317.13606 44102.122 44102.122 -116.59745 -116.59745 53000 -17474.554 -17474.554 -17633.645 -17633.645 307.7731 307.7731 44106.205 44106.205 -96.74231 -96.74231 Loop time of 382.279 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.188 hours/ns, 2.616 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 | 381.31 | 381.31 | 381.31 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15121 | 0.15121 | 0.15121 | 0.0 | 0.04 Output | 0.00017745 | 0.00017745 | 0.00017745 | 0.0 | 0.00 Modify | 0.71873 | 0.71873 | 0.71873 | 0.0 | 0.19 Other | | 0.09957 | | | 0.03 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: 342068.0 ave 342068 max 342068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342068 Ave neighs/atom = 85.517000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838630392781, Press = -1.17425128182635 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17474.554 -17474.554 -17633.645 -17633.645 307.7731 307.7731 44106.205 44106.205 -96.74231 -96.74231 54000 -17473.286 -17473.286 -17634.92 -17634.92 312.69066 312.69066 44149.288 44149.288 -2036.7778 -2036.7778 Loop time of 414.367 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 115.102 hours/ns, 2.413 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 | 413.29 | 413.29 | 413.29 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16258 | 0.16258 | 0.16258 | 0.0 | 0.04 Output | 0.00024753 | 0.00024753 | 0.00024753 | 0.0 | 0.00 Modify | 0.80575 | 0.80575 | 0.80575 | 0.0 | 0.19 Other | | 0.1061 | | | 0.03 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: 342086.0 ave 342086 max 342086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342086 Ave neighs/atom = 85.521500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864356071502, Press = -1.82280453492325 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17473.286 -17473.286 -17634.92 -17634.92 312.69066 312.69066 44149.288 44149.288 -2036.7778 -2036.7778 55000 -17467.224 -17467.224 -17631.122 -17631.122 317.07199 317.07199 44156.318 44156.318 -1918.4171 -1918.4171 Loop time of 409.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.823 hours/ns, 2.440 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 | 408.7 | 408.7 | 408.7 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.04 Output | 0.00017989 | 0.00017989 | 0.00017989 | 0.0 | 0.00 Modify | 0.79842 | 0.79842 | 0.79842 | 0.0 | 0.19 Other | | 0.1039 | | | 0.03 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: 342050.0 ave 342050 max 342050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342050 Ave neighs/atom = 85.512500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874539244918, Press = -0.76032927853907 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17467.224 -17467.224 -17631.122 -17631.122 317.07199 317.07199 44156.318 44156.318 -1918.4171 -1918.4171 56000 -17475.65 -17475.65 -17635.578 -17635.578 309.39077 309.39077 44123.896 44123.896 -1166.2847 -1166.2847 Loop time of 389.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.183 hours/ns, 2.568 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 | 388.45 | 388.45 | 388.45 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.04 Output | 0.00017924 | 0.00017924 | 0.00017924 | 0.0 | 0.00 Modify | 0.74871 | 0.74871 | 0.74871 | 0.0 | 0.19 Other | | 0.1023 | | | 0.03 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: 341948.0 ave 341948 max 341948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341948 Ave neighs/atom = 85.487000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91003967729, Press = -0.276417941849776 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17475.65 -17475.65 -17635.578 -17635.578 309.39077 309.39077 44123.896 44123.896 -1166.2847 -1166.2847 57000 -17470.868 -17470.868 -17633.586 -17633.586 314.78792 314.78792 44125.232 44125.232 -903.0609 -903.0609 Loop time of 402.909 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 111.919 hours/ns, 2.482 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 | 401.87 | 401.87 | 401.87 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15768 | 0.15768 | 0.15768 | 0.0 | 0.04 Output | 0.00017627 | 0.00017627 | 0.00017627 | 0.0 | 0.00 Modify | 0.77284 | 0.77284 | 0.77284 | 0.0 | 0.19 Other | | 0.103 | | | 0.03 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: 342028.0 ave 342028 max 342028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342028 Ave neighs/atom = 85.507000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942749308995, Press = -0.0123407283484213 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17470.868 -17470.868 -17633.586 -17633.586 314.78792 314.78792 44125.232 44125.232 -903.0609 -903.0609 58000 -17478.688 -17478.688 -17639.181 -17639.181 310.48333 310.48333 44114.942 44114.942 -992.71679 -992.71679 Loop time of 386.969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.491 hours/ns, 2.584 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 | 385.98 | 385.98 | 385.98 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15314 | 0.15314 | 0.15314 | 0.0 | 0.04 Output | 0.00017697 | 0.00017697 | 0.00017697 | 0.0 | 0.00 Modify | 0.73327 | 0.73327 | 0.73327 | 0.0 | 0.19 Other | | 0.1 | | | 0.03 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: 342012.0 ave 342012 max 342012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342012 Ave neighs/atom = 85.503000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923417027196, Press = 0.12475977153743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17478.688 -17478.688 -17639.181 -17639.181 310.48333 310.48333 44114.942 44114.942 -992.71679 -992.71679 59000 -17472.38 -17472.38 -17632.501 -17632.501 309.76498 309.76498 44120.535 44120.535 -595.42284 -595.42284 Loop time of 400.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.147 hours/ns, 2.499 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 | 399.09 | 399.09 | 399.09 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15721 | 0.15721 | 0.15721 | 0.0 | 0.04 Output | 0.0001775 | 0.0001775 | 0.0001775 | 0.0 | 0.00 Modify | 0.77715 | 0.77715 | 0.77715 | 0.0 | 0.19 Other | | 0.1033 | | | 0.03 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: 342076.0 ave 342076 max 342076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342076 Ave neighs/atom = 85.519000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87954539757, Press = 0.49174396199601 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17472.38 -17472.38 -17632.501 -17632.501 309.76498 309.76498 44120.535 44120.535 -595.42284 -595.42284 60000 -17473.3 -17473.3 -17633.183 -17633.183 309.30404 309.30404 44106.964 44106.964 -166.35117 -166.35117 Loop time of 403.348 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 112.041 hours/ns, 2.479 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 402.3 | 402.3 | 402.3 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1575 | 0.1575 | 0.1575 | 0.0 | 0.04 Output | 0.00018282 | 0.00018282 | 0.00018282 | 0.0 | 0.00 Modify | 0.78207 | 0.78207 | 0.78207 | 0.0 | 0.19 Other | | 0.1061 | | | 0.03 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: 341996.0 ave 341996 max 341996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341996 Ave neighs/atom = 85.499000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.880895211501, Press = 0.970716794216234 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17473.3 -17473.3 -17633.183 -17633.183 309.30404 309.30404 44106.964 44106.964 -166.35117 -166.35117 61000 -17474.038 -17474.038 -17635.643 -17635.643 312.63686 312.63686 44086.35 44086.35 592.06835 592.06835 Loop time of 412.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.503 hours/ns, 2.426 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 | 411.14 | 411.14 | 411.14 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16044 | 0.16044 | 0.16044 | 0.0 | 0.04 Output | 0.00018015 | 0.00018015 | 0.00018015 | 0.0 | 0.00 Modify | 0.80889 | 0.80889 | 0.80889 | 0.0 | 0.20 Other | | 0.1059 | | | 0.03 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: 342028.0 ave 342028 max 342028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342028 Ave neighs/atom = 85.507000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889978740486, Press = 0.902510520107077 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17474.038 -17474.038 -17635.643 -17635.643 312.63686 312.63686 44086.35 44086.35 592.06835 592.06835 62000 -17472.922 -17472.922 -17633.129 -17633.129 309.9309 309.9309 44068.819 44068.819 1470.6902 1470.6902 Loop time of 379.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.318 hours/ns, 2.638 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 | 378.18 | 378.18 | 378.18 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.04 Output | 0.00024556 | 0.00024556 | 0.00024556 | 0.0 | 0.00 Modify | 0.71488 | 0.71488 | 0.71488 | 0.0 | 0.19 Other | | 0.101 | | | 0.03 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: 342078.0 ave 342078 max 342078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342078 Ave neighs/atom = 85.519500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927833836278, Press = 0.627878990845323 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17472.922 -17472.922 -17633.129 -17633.129 309.9309 309.9309 44068.819 44068.819 1470.6902 1470.6902 63000 -17472.852 -17472.852 -17634.846 -17634.846 313.38806 313.38806 44069.615 44069.615 1364.2907 1364.2907 Loop time of 402.166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.713 hours/ns, 2.487 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 | 401.12 | 401.12 | 401.12 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.04 Output | 0.00024879 | 0.00024879 | 0.00024879 | 0.0 | 0.00 Modify | 0.78162 | 0.78162 | 0.78162 | 0.0 | 0.19 Other | | 0.1055 | | | 0.03 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: 342162.0 ave 342162 max 342162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342162 Ave neighs/atom = 85.540500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946155304258, Press = 0.325504889326958 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17472.852 -17472.852 -17634.846 -17634.846 313.38806 313.38806 44069.615 44069.615 1364.2907 1364.2907 64000 -17477.477 -17477.477 -17636.231 -17636.231 307.12143 307.12143 44071.566 44071.566 1050.967 1050.967 Loop time of 408.628 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.508 hours/ns, 2.447 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 | 407.56 | 407.56 | 407.56 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15948 | 0.15948 | 0.15948 | 0.0 | 0.04 Output | 0.00017661 | 0.00017661 | 0.00017661 | 0.0 | 0.00 Modify | 0.80249 | 0.80249 | 0.80249 | 0.0 | 0.20 Other | | 0.1078 | | | 0.03 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: 342162.0 ave 342162 max 342162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342162 Ave neighs/atom = 85.540500 Neighbor list builds = 0 Dangerous builds = 0 44098.6172950229 LAMMPS calculation completed