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 = 2.8886457 2.8886457 2.8886457 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.886457 28.886457 28.886457) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.886457 28.886457 28.886457) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 24103.6506205884 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_608695023236_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8276.4012 -8276.4012 -8357.3164 -8357.3164 313.15 313.15 24103.651 24103.651 3585.6473 3585.6473 1000 -8202.9705 -8202.9705 -8276.998 -8276.998 286.49392 286.49392 24093.197 24093.197 365.5428 365.5428 Loop time of 380.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.724 hours/ns, 2.627 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 | 380.11 | 380.11 | 380.11 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07671 | 0.07671 | 0.07671 | 0.0 | 0.02 Output | 0.00019864 | 0.00019864 | 0.00019864 | 0.0 | 0.00 Modify | 0.3604 | 0.3604 | 0.3604 | 0.0 | 0.09 Other | | 0.0583 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8202.9705 -8202.9705 -8276.998 -8276.998 286.49392 286.49392 24093.197 24093.197 365.5428 365.5428 2000 -8196.7395 -8196.7395 -8280.2099 -8280.2099 323.03906 323.03906 24111.536 24111.536 -357.30959 -357.30959 Loop time of 393.617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.338 hours/ns, 2.541 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 | 393.11 | 393.11 | 393.11 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07744 | 0.07744 | 0.07744 | 0.0 | 0.02 Output | 0.00024067 | 0.00024067 | 0.00024067 | 0.0 | 0.00 Modify | 0.37085 | 0.37085 | 0.37085 | 0.0 | 0.09 Other | | 0.05971 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8196.7395 -8196.7395 -8280.2099 -8280.2099 323.03906 323.03906 24111.536 24111.536 -357.30959 -357.30959 3000 -8202.9721 -8202.9721 -8280.345 -8280.345 299.44132 299.44132 24104.86 24104.86 163.9421 163.9421 Loop time of 388.854 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.015 hours/ns, 2.572 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 | 388.35 | 388.35 | 388.35 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076378 | 0.076378 | 0.076378 | 0.0 | 0.02 Output | 0.00024388 | 0.00024388 | 0.00024388 | 0.0 | 0.00 Modify | 0.36644 | 0.36644 | 0.36644 | 0.0 | 0.09 Other | | 0.05938 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8223.1343 -8223.1343 -8290.1506 -8290.1506 259.35981 259.35981 24126.303 24126.303 -1578.598 -1578.598 4000 -8218.5034 -8218.5034 -8287.8265 -8287.8265 268.28746 268.28746 24137.674 24137.674 -2522.4775 -2522.4775 Loop time of 391.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.707 hours/ns, 2.555 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 | 390.84 | 390.84 | 390.84 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076407 | 0.076407 | 0.076407 | 0.0 | 0.02 Output | 0.00019099 | 0.00019099 | 0.00019099 | 0.0 | 0.00 Modify | 0.36849 | 0.36849 | 0.36849 | 0.0 | 0.09 Other | | 0.05901 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8218.5034 -8218.5034 -8287.8265 -8287.8265 268.28746 268.28746 24137.674 24137.674 -2522.4775 -2522.4775 5000 -8219.8001 -8219.8001 -8290.7304 -8290.7304 274.50775 274.50775 24114.924 24114.924 -649.28967 -649.28967 Loop time of 398.046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.568 hours/ns, 2.512 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 397.53 | 397.53 | 397.53 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078279 | 0.078279 | 0.078279 | 0.0 | 0.02 Output | 0.00021363 | 0.00021363 | 0.00021363 | 0.0 | 0.00 Modify | 0.38142 | 0.38142 | 0.38142 | 0.0 | 0.10 Other | | 0.05968 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.792265153365, Press = 1340.22413634014 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8219.8001 -8219.8001 -8290.7304 -8290.7304 274.50775 274.50775 24114.924 24114.924 -649.28967 -649.28967 6000 -8221.0919 -8221.0919 -8291.4582 -8291.4582 272.32463 272.32463 24106.78 24106.78 345.48365 345.48365 Loop time of 395.115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.754 hours/ns, 2.531 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 | 394.58 | 394.58 | 394.58 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077773 | 0.077773 | 0.077773 | 0.0 | 0.02 Output | 0.00015727 | 0.00015727 | 0.00015727 | 0.0 | 0.00 Modify | 0.39578 | 0.39578 | 0.39578 | 0.0 | 0.10 Other | | 0.05906 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 275.119100954357, Press = 111.96972348155 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8221.0919 -8221.0919 -8291.4582 -8291.4582 272.32463 272.32463 24106.78 24106.78 345.48365 345.48365 7000 -8216.5687 -8216.5687 -8289.0526 -8289.0526 280.52001 280.52001 24105.698 24105.698 390.80689 390.80689 Loop time of 412.527 on 1 procs for 1000 steps with 2000 atoms Performance: 0.209 ns/day, 114.591 hours/ns, 2.424 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 | 411.97 | 411.97 | 411.97 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079021 | 0.079021 | 0.079021 | 0.0 | 0.02 Output | 0.0002379 | 0.0002379 | 0.0002379 | 0.0 | 0.00 Modify | 0.41403 | 0.41403 | 0.41403 | 0.0 | 0.10 Other | | 0.06035 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 ve neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.655518251448, Press = -4.06631294163492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8228.8174 -8228.8174 -8295.47 -8295.47 257.95255 257.95255 24118.537 24118.537 -906.54348 -906.54348 8000 -8230.1573 -8230.1573 -8295.9883 -8295.9883 254.77287 254.77287 24127.766 24127.766 -1395.7489 -1395.7489 Loop time of 402.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.724 hours/ns, 2.486 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.67 | 401.67 | 401.67 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078762 | 0.078762 | 0.078762 | 0.0 | 0.02 Output | 0.00015291 | 0.00015291 | 0.00015291 | 0.0 | 0.00 Modify | 0.39687 | 0.39687 | 0.39687 | 0.0 | 0.10 Other | | 0.05819 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.666782961509, Press = -7.30515587684337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8230.1573 -8230.1573 -8295.9883 -8295.9883 254.77287 254.77287 24127.766 24127.766 -1395.7489 -1395.7489 9000 -8233.2548 -8233.2548 -8297.5059 -8297.5059 248.65821 248.65821 24126.16 24126.16 -1712.3847 -1712.3847 Loop time of 399.009 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.836 hours/ns, 2.506 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 | 398.47 | 398.47 | 398.47 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078926 | 0.078926 | 0.078926 | 0.0 | 0.02 Output | 0.00016655 | 0.00016655 | 0.00016655 | 0.0 | 0.00 Modify | 0.39758 | 0.39758 | 0.39758 | 0.0 | 0.10 Other | | 0.05815 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170032250725, Press = -17.4494189368639 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8233.2548 -8233.2548 -8297.5059 -8297.5059 248.65821 248.65821 24126.16 24126.16 -1712.3847 -1712.3847 10000 -8230.096 -8230.096 -8294.2103 -8294.2103 248.12896 248.12896 24108.751 24108.751 204.01789 204.01789 Loop time of 404.964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.490 hours/ns, 2.469 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 404.42 | 404.42 | 404.42 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080532 | 0.080532 | 0.080532 | 0.0 | 0.02 Output | 0.00015319 | 0.00015319 | 0.00015319 | 0.0 | 0.00 Modify | 0.40889 | 0.40889 | 0.40889 | 0.0 | 0.10 Other | | 0.05906 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.059027593913, Press = -2.35539345642063 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8230.096 -8230.096 -8294.2103 -8294.2103 248.12896 248.12896 24108.751 24108.751 204.01789 204.01789 11000 -8232.2451 -8232.2451 -8297.0799 -8297.0799 250.91722 250.91722 24126.572 24126.572 -966.44523 -966.44523 Loop time of 410.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.211 ns/day, 113.891 hours/ns, 2.439 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 | 409.45 | 409.45 | 409.45 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081423 | 0.081423 | 0.081423 | 0.0 | 0.02 Output | 0.00020943 | 0.00020943 | 0.00020943 | 0.0 | 0.00 Modify | 0.41289 | 0.41289 | 0.41289 | 0.0 | 0.10 Other | | 0.05998 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.862598066739, Press = -0.0667004939952609 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8232.2451 -8232.2451 -8297.0799 -8297.0799 250.91722 250.91722 24126.572 24126.572 -966.44523 -966.44523 12000 -8228.3426 -8228.3426 -8294.2374 -8294.2374 255.01949 255.01949 24153.847 24153.847 -3905.3277 -3905.3277 Loop time of 404.226 on 1 procs for 1000 steps with 2000 atoms Performance: 0.214 ns/day, 112.285 hours/ns, 2.474 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 | 403.68 | 403.68 | 403.68 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079964 | 0.079964 | 0.079964 | 0.0 | 0.02 Output | 0.00015434 | 0.00015434 | 0.00015434 | 0.0 | 0.00 Modify | 0.40348 | 0.40348 | 0.40348 | 0.0 | 0.10 Other | | 0.05853 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.092877183848, Press = -6.55821724088034 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8228.3426 -8228.3426 -8294.2374 -8294.2374 255.01949 255.01949 24153.847 24153.847 -3905.3277 -3905.3277 13000 -8231.8489 -8231.8489 -8297.6949 -8297.6949 254.83063 254.83063 24119.022 24119.022 -422.36735 -422.36735 Loop time of 406.701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.212 ns/day, 112.972 hours/ns, 2.459 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 | 406.15 | 406.15 | 406.15 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080952 | 0.080952 | 0.080952 | 0.0 | 0.02 Output | 0.00021376 | 0.00021376 | 0.00021376 | 0.0 | 0.00 Modify | 0.40937 | 0.40937 | 0.40937 | 0.0 | 0.10 Other | | 0.05934 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.297327515636, Press = -8.48237754642766 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8231.8489 -8231.8489 -8297.6949 -8297.6949 254.83063 254.83063 24119.022 24119.022 -422.36735 -422.36735 14000 -8227.8167 -8227.8167 -8296.1355 -8296.1355 264.40066 264.40066 24088.151 24088.151 2318.953 2318.953 Loop time of 410.805 on 1 procs for 1000 steps with 2000 atoms Performance: 0.210 ns/day, 114.112 hours/ns, 2.434 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 | 410.25 | 410.25 | 410.25 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080931 | 0.080931 | 0.080931 | 0.0 | 0.02 Output | 0.00020775 | 0.00020775 | 0.00020775 | 0.0 | 0.00 Modify | 0.41192 | 0.41192 | 0.41192 | 0.0 | 0.10 Other | | 0.06011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.469247194349, Press = -1.45489331611426 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8227.8167 -8227.8167 -8296.1355 -8296.1355 264.40066 264.40066 24088.151 24088.151 2318.953 2318.953 15000 -8228.8893 -8228.8893 -8294.8953 -8294.8953 255.44986 255.44986 24096.868 24096.868 1741.1806 1741.1806 Loop time of 410.975 on 1 procs for 1000 steps with 2000 atoms Performance: 0.210 ns/day, 114.160 hours/ns, 2.433 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 | 410.42 | 410.42 | 410.42 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081043 | 0.081043 | 0.081043 | 0.0 | 0.02 Output | 0.0002085 | 0.0002085 | 0.0002085 | 0.0 | 0.00 Modify | 0.41224 | 0.41224 | 0.41224 | 0.0 | 0.10 Other | | 0.06037 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.500422006133, Press = -0.21849823261271 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8228.8893 -8228.8893 -8294.8953 -8294.8953 255.44986 255.44986 24096.868 24096.868 1741.1806 1741.1806 16000 -8230.7046 -8230.7046 -8295.3945 -8295.3945 250.35686 250.35686 24123.569 24123.569 -1169.3086 -1169.3086 Loop time of 411.881 on 1 procs for 1000 steps with 2000 atoms Performance: 0.210 ns/day, 114.412 hours/ns, 2.428 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 | 411.33 | 411.33 | 411.33 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081369 | 0.081369 | 0.081369 | 0.0 | 0.02 Output | 0.00015294 | 0.00015294 | 0.00015294 | 0.0 | 0.00 Modify | 0.41042 | 0.41042 | 0.41042 | 0.0 | 0.10 Other | | 0.0591 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465644747183, Press = -3.71003278918443 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8230.7046 -8230.7046 -8295.3945 -8295.3945 250.35686 250.35686 24123.569 24123.569 -1169.3086 -1169.3086 17000 -8229.4038 -8229.4038 -8296.1351 -8296.1351 258.25695 258.25695 24118.522 24118.522 -962.85568 -962.85568 Loop time of 410.101 on 1 procs for 1000 steps with 2000 atoms Performance: 0.211 ns/day, 113.917 hours/ns, 2.438 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 | 409.55 | 409.55 | 409.55 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081192 | 0.081192 | 0.081192 | 0.0 | 0.02 Output | 0.00020407 | 0.00020407 | 0.00020407 | 0.0 | 0.00 Modify | 0.41229 | 0.41229 | 0.41229 | 0.0 | 0.10 Other | | 0.05943 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.408868917292, Press = -1.45643915669134 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8229.4038 -8229.4038 -8296.1351 -8296.1351 258.25695 258.25695 24118.522 24118.522 -962.85568 -962.85568 18000 -8232.215 -8232.215 -8295.9396 -8295.9396 246.62087 246.62087 24109.851 24109.851 -261.52644 -261.52644 Loop time of 408.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.212 ns/day, 113.433 hours/ns, 2.449 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 | 407.81 | 407.81 | 407.81 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081175 | 0.081175 | 0.081175 | 0.0 | 0.02 Output | 0.00015326 | 0.00015326 | 0.00015326 | 0.0 | 0.00 Modify | 0.41264 | 0.41264 | 0.41264 | 0.0 | 0.10 Other | | 0.05911 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.307809446293, Press = -4.3911710645536 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8232.215 -8232.215 -8295.9396 -8295.9396 246.62087 246.62087 24109.851 24109.851 -261.52644 -261.52644 19000 -8229.3861 -8229.3861 -8294.8429 -8294.8429 253.32458 253.32458 24071.885 24071.885 3429.0381 3429.0381 Loop time of 402.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.860 hours/ns, 2.483 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 | 402.15 | 402.15 | 402.15 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079956 | 0.079956 | 0.079956 | 0.0 | 0.02 Output | 0.00015411 | 0.00015411 | 0.00015411 | 0.0 | 0.00 Modify | 0.40332 | 0.40332 | 0.40332 | 0.0 | 0.10 Other | | 0.05902 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.260865938529, Press = -4.1608662712867 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8229.3861 -8229.3861 -8294.8429 -8294.8429 253.32458 253.32458 24071.885 24071.885 3429.0381 3429.0381 20000 -8232.1013 -8232.1013 -8295.9878 -8295.9878 247.24713 247.24713 24073.704 24073.704 3251.9815 3251.9815 Loop time of 405.786 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.718 hours/ns, 2.464 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 | 405.24 | 405.24 | 405.24 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080799 | 0.080799 | 0.080799 | 0.0 | 0.02 Output | 0.00018201 | 0.00018201 | 0.00018201 | 0.0 | 0.00 Modify | 0.40846 | 0.40846 | 0.40846 | 0.0 | 0.10 Other | | 0.05925 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.246064926709, Press = 2.11160507423422 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8232.1013 -8232.1013 -8295.9878 -8295.9878 247.24713 247.24713 24073.704 24073.704 3251.9815 3251.9815 21000 -8231.2736 -8231.2736 -8296.8128 -8296.8128 253.64356 253.64356 24097.647 24097.647 1187.7021 1187.7021 Loop time of 405.921 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.756 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 | 405.37 | 405.37 | 405.37 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08052 | 0.08052 | 0.08052 | 0.0 | 0.02 Output | 0.00015186 | 0.00015186 | 0.00015186 | 0.0 | 0.00 Modify | 0.4083 | 0.4083 | 0.4083 | 0.0 | 0.10 Other | | 0.0592 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.322595344522, Press = 2.26004009648006 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8231.2736 -8231.2736 -8296.8128 -8296.8128 253.64356 253.64356 24097.647 24097.647 1187.7021 1187.7021 22000 -8230.2556 -8230.2556 -8294.5898 -8294.5898 248.97991 248.97991 24121.686 24121.686 -907.14253 -907.14253 Loop time of 403.152 on 1 procs for 1000 steps with 2000 atoms Performance: 0.214 ns/day, 111.987 hours/ns, 2.480 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 | 402.61 | 402.61 | 402.61 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080424 | 0.080424 | 0.080424 | 0.0 | 0.02 Output | 0.00025849 | 0.00025849 | 0.00025849 | 0.0 | 0.00 Modify | 0.40416 | 0.40416 | 0.40416 | 0.0 | 0.10 Other | | 0.05957 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387900008001, Press = -0.135778981841151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8230.2556 -8230.2556 -8294.5898 -8294.5898 248.97991 248.97991 24121.686 24121.686 -907.14253 -907.14253 23000 -8228.8075 -8228.8075 -8294.3637 -8294.3637 253.70935 253.70935 24116.536 24116.536 -224.01897 -224.01897 Loop time of 388.584 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 107.940 hours/ns, 2.573 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 | 388.06 | 388.06 | 388.06 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077877 | 0.077877 | 0.077877 | 0.0 | 0.02 Output | 0.0001604 | 0.0001604 | 0.0001604 | 0.0 | 0.00 Modify | 0.38685 | 0.38685 | 0.38685 | 0.0 | 0.10 Other | | 0.05817 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.49091050692, Press = -0.494437130203457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8228.8075 -8228.8075 -8294.3637 -8294.3637 253.70935 253.70935 24116.536 24116.536 -224.01897 -224.01897 24000 -8230.0749 -8230.0749 -8294.8579 -8294.8579 250.7169 250.7169 24116.267 24116.267 -236.28802 -236.28802 Loop time of 402.498 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.805 hours/ns, 2.484 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 | 401.95 | 401.95 | 401.95 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080276 | 0.080276 | 0.080276 | 0.0 | 0.02 Output | 0.00015452 | 0.00015452 | 0.00015452 | 0.0 | 0.00 Modify | 0.40374 | 0.40374 | 0.40374 | 0.0 | 0.10 Other | | 0.05936 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.504973753724, Press = 0.265405957835626 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8230.0749 -8230.0749 -8294.8579 -8294.8579 250.7169 250.7169 24116.267 24116.267 -236.28802 -236.28802 25000 -8229.3243 -8229.3243 -8294.5553 -8294.5553 252.4508 252.4508 24117.688 24117.688 -193.23193 -193.23193 Loop time of 403.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.214 ns/day, 112.173 hours/ns, 2.476 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 | 403.28 | 403.28 | 403.28 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080917 | 0.080917 | 0.080917 | 0.0 | 0.02 Output | 0.00015576 | 0.00015576 | 0.00015576 | 0.0 | 0.00 Modify | 0.40229 | 0.40229 | 0.40229 | 0.0 | 0.10 Other | | 0.05935 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.641624271342, Press = -1.53934114965357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8229.3243 -8229.3243 -8294.5553 -8294.5553 252.4508 252.4508 24117.688 24117.688 -193.23193 -193.23193 26000 -8229.1139 -8229.1139 -8297.0445 -8297.0445 262.89854 262.89854 24119.201 24119.201 -820.02425 -820.02425 Loop time of 399.273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 110.909 hours/ns, 2.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 398.73 | 398.73 | 398.73 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079876 | 0.079876 | 0.079876 | 0.0 | 0.02 Output | 0.00041715 | 0.00041715 | 0.00041715 | 0.0 | 0.00 Modify | 0.40027 | 0.40027 | 0.40027 | 0.0 | 0.10 Other | | 0.05887 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.59906916205, Press = -3.0801295759171 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8229.1139 -8229.1139 -8297.0445 -8297.0445 262.89854 262.89854 24119.201 24119.201 -820.02425 -820.02425 27000 -8232.881 -8232.881 -8296.6474 -8296.6474 246.78238 246.78238 24086.095 24086.095 2442.6124 2442.6124 Loop time of 401.793 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.609 hours/ns, 2.489 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.25 | 401.25 | 401.25 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079665 | 0.079665 | 0.079665 | 0.0 | 0.02 Output | 0.00015159 | 0.00015159 | 0.00015159 | 0.0 | 0.00 Modify | 0.40271 | 0.40271 | 0.40271 | 0.0 | 0.10 Other | | 0.05892 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.485337088507, Press = -3.19606811122274 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8232.881 -8232.881 -8296.6474 -8296.6474 246.78238 246.78238 24086.095 24086.095 2442.6124 2442.6124 28000 -8229.5102 -8229.5102 -8294.7565 -8294.7565 252.51007 252.51007 24053.622 24053.622 4805.6339 4805.6339 Loop time of 405.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.678 hours/ns, 2.465 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 | 405.09 | 405.09 | 405.09 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080718 | 0.080718 | 0.080718 | 0.0 | 0.02 Output | 0.00015511 | 0.00015511 | 0.00015511 | 0.0 | 0.00 Modify | 0.40758 | 0.40758 | 0.40758 | 0.0 | 0.10 Other | | 0.0596 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.455961862253, Press = -0.04497047120738 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8229.5102 -8229.5102 -8294.7565 -8294.7565 252.51007 252.51007 24053.622 24053.622 4805.6339 4805.6339 29000 -8232.2681 -8232.2681 -8296.2394 -8296.2394 247.57551 247.57551 24091.983 24091.983 1596.7749 1596.7749 Loop time of 404.774 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.437 hours/ns, 2.471 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 404.23 | 404.23 | 404.23 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080173 | 0.080173 | 0.080173 | 0.0 | 0.02 Output | 0.00015115 | 0.00015115 | 0.00015115 | 0.0 | 0.00 Modify | 0.40683 | 0.40683 | 0.40683 | 0.0 | 0.10 Other | | 0.05928 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.350572487994, Press = 0.947250167613307 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8232.2681 -8232.2681 -8296.2394 -8296.2394 247.57551 247.57551 24091.983 24091.983 1596.7749 1596.7749 30000 -8229.177 -8229.177 -8294.9359 -8294.9359 254.49383 254.49383 24124.303 24124.303 -1125.7441 -1125.7441 Loop time of 396.028 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.008 hours/ns, 2.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.49 | 395.49 | 395.49 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078807 | 0.078807 | 0.078807 | 0.0 | 0.02 Output | 0.00019652 | 0.00019652 | 0.00019652 | 0.0 | 0.00 Modify | 0.39626 | 0.39626 | 0.39626 | 0.0 | 0.10 Other | | 0.05885 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.278916391074, Press = -0.409123078287872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8229.177 -8229.177 -8294.9359 -8294.9359 254.49383 254.49383 24124.303 24124.303 -1125.7441 -1125.7441 31000 -8230.9325 -8230.9325 -8296.2393 -8296.2393 252.74412 252.74412 24113.354 24113.354 327.20822 327.20822 Loop time of 408.281 on 1 procs for 1000 steps with 2000 atoms Performance: 0.212 ns/day, 113.412 hours/ns, 2.449 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.73 | 407.73 | 407.73 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080677 | 0.080677 | 0.080677 | 0.0 | 0.02 Output | 0.0002019 | 0.0002019 | 0.0002019 | 0.0 | 0.00 Modify | 0.40961 | 0.40961 | 0.40961 | 0.0 | 0.10 Other | | 0.0589 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.249353953726, Press = -0.67551300404228 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8230.9325 -8230.9325 -8296.2393 -8296.2393 252.74412 252.74412 24113.354 24113.354 327.20822 327.20822 32000 -8230.7084 -8230.7084 -8296.6891 -8296.6891 255.35238 255.35238 24119.425 24119.425 -452.72763 -452.72763 Loop time of 411.634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.210 ns/day, 114.343 hours/ns, 2.429 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 | 411.07 | 411.07 | 411.07 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081989 | 0.081989 | 0.081989 | 0.0 | 0.02 Output | 0.00015392 | 0.00015392 | 0.00015392 | 0.0 | 0.00 Modify | 0.4168 | 0.4168 | 0.4168 | 0.0 | 0.10 Other | | 0.06026 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.324752259749, Press = 0.208036823148499 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8230.7084 -8230.7084 -8296.6891 -8296.6891 255.35238 255.35238 24119.425 24119.425 -452.72763 -452.72763 33000 -8226.734 -8226.734 -8293.5817 -8293.5817 258.7075 258.7075 24129.016 24129.016 -1266.3308 -1266.3308 Loop time of 412.002 on 1 procs for 1000 steps with 2000 atoms Performance: 0.210 ns/day, 114.445 hours/ns, 2.427 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 | 411.44 | 411.44 | 411.44 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08125 | 0.08125 | 0.08125 | 0.0 | 0.02 Output | 0.00024598 | 0.00024598 | 0.00024598 | 0.0 | 0.00 Modify | 0.41708 | 0.41708 | 0.41708 | 0.0 | 0.10 Other | | 0.0602 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376116626845, Press = -2.04491256167389 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8226.734 -8226.734 -8293.5817 -8293.5817 258.7075 258.7075 24129.016 24129.016 -1266.3308 -1266.3308 34000 -8231.3252 -8231.3252 -8297.2173 -8297.2173 255.00919 255.00919 24113.748 24113.748 158.48483 158.48483 Loop time of 405.876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.743 hours/ns, 2.464 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 | 405.34 | 405.34 | 405.34 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079245 | 0.079245 | 0.079245 | 0.0 | 0.02 Output | 0.00018153 | 0.00018153 | 0.00018153 | 0.0 | 0.00 Modify | 0.39919 | 0.39919 | 0.39919 | 0.0 | 0.10 Other | | 0.05877 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.406724179114, Press = -2.64511061066843 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8231.3252 -8231.3252 -8297.2173 -8297.2173 255.00919 255.00919 24113.748 24113.748 158.48483 158.48483 35000 -8230.9884 -8230.9884 -8294.4849 -8294.4849 245.73831 245.73831 24095.361 24095.361 1408.8034 1408.8034 Loop time of 407.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.212 ns/day, 113.174 hours/ns, 2.454 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 | 406.88 | 406.88 | 406.88 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080041 | 0.080041 | 0.080041 | 0.0 | 0.02 Output | 0.00020699 | 0.00020699 | 0.00020699 | 0.0 | 0.00 Modify | 0.40897 | 0.40897 | 0.40897 | 0.0 | 0.10 Other | | 0.05932 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.428520803334, Press = -0.690382117521816 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8230.9884 -8230.9884 -8294.4849 -8294.4849 245.73831 245.73831 24095.361 24095.361 1408.8034 1408.8034 36000 -8229.4351 -8229.4351 -8294.48 -8294.48 251.73064 251.73064 24091.173 24091.173 1805.7409 1805.7409 Loop time of 410.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.211 ns/day, 113.904 hours/ns, 2.439 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 | 409.5 | 409.5 | 409.5 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081291 | 0.081291 | 0.081291 | 0.0 | 0.02 Output | 0.00015493 | 0.00015493 | 0.00015493 | 0.0 | 0.00 Modify | 0.40964 | 0.40964 | 0.40964 | 0.0 | 0.10 Other | | 0.05978 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.404624082388, Press = 0.410602554753782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8229.4351 -8229.4351 -8294.48 -8294.48 251.73064 251.73064 24091.173 24091.173 1805.7409 1805.7409 37000 -8231.5606 -8231.5606 -8296.776 -8296.776 252.39028 252.39028 24106.768 24106.768 404.10293 404.10293 Loop time of 407.146 on 1 procs for 1000 steps with 2000 atoms Performance: 0.212 ns/day, 113.096 hours/ns, 2.456 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 | 406.6 | 406.6 | 406.6 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080232 | 0.080232 | 0.080232 | 0.0 | 0.02 Output | 0.00024996 | 0.00024996 | 0.00024996 | 0.0 | 0.00 Modify | 0.40821 | 0.40821 | 0.40821 | 0.0 | 0.10 Other | | 0.05964 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.425589762838, Press = -0.890956369247349 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8231.5606 -8231.5606 -8296.776 -8296.776 252.39028 252.39028 24106.768 24106.768 404.10293 404.10293 38000 -8230.1284 -8230.1284 -8296.7505 -8296.7505 257.83445 257.83445 24108.557 24108.557 347.06178 347.06178 Loop time of 405.576 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.660 hours/ns, 2.466 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 | 405.03 | 405.03 | 405.03 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080605 | 0.080605 | 0.080605 | 0.0 | 0.02 Output | 0.00015486 | 0.00015486 | 0.00015486 | 0.0 | 0.00 Modify | 0.40994 | 0.40994 | 0.40994 | 0.0 | 0.10 Other | | 0.05894 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.392261391516, Press = 0.196461475022732 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8230.1284 -8230.1284 -8296.7505 -8296.7505 257.83445 257.83445 24108.557 24108.557 347.06178 347.06178 39000 -8230.5445 -8230.5445 -8294.462 -8294.462 247.36726 247.36726 24121.517 24121.517 -1558.1497 -1558.1497 Loop time of 407.752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.212 ns/day, 113.264 hours/ns, 2.452 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 | 407.2 | 407.2 | 407.2 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080669 | 0.080669 | 0.080669 | 0.0 | 0.02 Output | 0.00015387 | 0.00015387 | 0.00015387 | 0.0 | 0.00 Modify | 0.41306 | 0.41306 | 0.41306 | 0.0 | 0.10 Other | | 0.05963 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385690089022, Press = -1.24344793832202 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8230.5445 -8230.5445 -8294.462 -8294.462 247.36726 247.36726 24121.517 24121.517 -1558.1497 -1558.1497 40000 -8227.8281 -8227.8281 -8293.3517 -8293.3517 253.58339 253.58339 24129.062 24129.062 -1289.7591 -1289.7591 Loop time of 405.31 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.586 hours/ns, 2.467 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 | 404.76 | 404.76 | 404.76 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080837 | 0.080837 | 0.080837 | 0.0 | 0.02 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.40822 | 0.40822 | 0.40822 | 0.0 | 0.10 Other | | 0.059 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391323750712, Press = 0.462237152738245 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8227.8281 -8227.8281 -8293.3517 -8293.3517 253.58339 253.58339 24129.062 24129.062 -1289.7591 -1289.7591 41000 -8230.0163 -8230.0163 -8296.5671 -8296.5671 257.55836 257.55836 24129.241 24129.241 -1128.7003 -1128.7003 Loop time of 406.539 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.928 hours/ns, 2.460 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 | 405.99 | 405.99 | 405.99 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080708 | 0.080708 | 0.080708 | 0.0 | 0.02 Output | 0.0001918 | 0.0001918 | 0.0001918 | 0.0 | 0.00 Modify | 0.41023 | 0.41023 | 0.41023 | 0.0 | 0.10 Other | | 0.05919 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.345558378125, Press = -0.210497315164763 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8230.0163 -8230.0163 -8296.5671 -8296.5671 257.55836 257.55836 24129.241 24129.241 -1128.7003 -1128.7003 42000 -8232.1587 -8232.1587 -8295.346 -8295.346 244.54141 244.54141 24148.111 24148.111 -2931.6232 -2931.6232 Loop time of 407.126 on 1 procs for 1000 steps with 2000 atoms Performance: 0.212 ns/day, 113.091 hours/ns, 2.456 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 | 406.58 | 406.58 | 406.58 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080723 | 0.080723 | 0.080723 | 0.0 | 0.02 Output | 0.00015284 | 0.00015284 | 0.00015284 | 0.0 | 0.00 Modify | 0.40772 | 0.40772 | 0.40772 | 0.0 | 0.10 Other | | 0.0594 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.317008544007, Press = -0.842019451465727 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8232.1587 -8232.1587 -8295.346 -8295.346 244.54141 244.54141 24148.111 24148.111 -2931.6232 -2931.6232 43000 -8231.3251 -8231.3251 -8296.6184 -8296.6184 252.69171 252.69171 24124.533 24124.533 -630.75397 -630.75397 Loop time of 399.831 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.064 hours/ns, 2.501 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 399.29 | 399.29 | 399.29 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079345 | 0.079345 | 0.079345 | 0.0 | 0.02 Output | 0.00015304 | 0.00015304 | 0.00015304 | 0.0 | 0.00 Modify | 0.40287 | 0.40287 | 0.40287 | 0.0 | 0.10 Other | | 0.05927 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.235035274335, Press = -1.81733508791793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8231.3251 -8231.3251 -8296.6184 -8296.6184 252.69171 252.69171 24124.533 24124.533 -630.75397 -630.75397 44000 -8230.8815 -8230.8815 -8296.2122 -8296.2122 252.83653 252.83653 24103.319 24103.319 500.17223 500.17223 Loop time of 402.017 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.671 hours/ns, 2.487 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.48 | 401.48 | 401.48 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079462 | 0.079462 | 0.079462 | 0.0 | 0.02 Output | 0.00015302 | 0.00015302 | 0.00015302 | 0.0 | 0.00 Modify | 0.40263 | 0.40263 | 0.40263 | 0.0 | 0.10 Other | | 0.05934 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave ram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912162611157, Press = 2.7675768958525 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8222.2756 -8222.2756 -8292.9516 -8292.9516 273.52379 273.52379 24058.875 24058.875 4661.7331 4661.7331 45000 -8215.2775 -8215.2775 -8287.7765 -8287.7765 280.57836 280.57836 24063.677 24063.677 4152.0441 4152.0441 Loop time of 402.672 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.853 hours/ns, 2.483 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 | 402.13 | 402.13 | 402.13 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077591 | 0.077591 | 0.077591 | 0.0 | 0.02 Output | 0.00015718 | 0.00015718 | 0.00015718 | 0.0 | 0.00 Modify | 0.40004 | 0.40004 | 0.40004 | 0.0 | 0.10 Other | | 0.05964 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.942646880839, Press = 1.32458568683437 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8215.2775 -8215.2775 -8287.7765 -8287.7765 280.57836 280.57836 24063.677 24063.677 4152.0441 4152.0441 46000 -8220.7883 -8220.7883 -8290.9015 -8290.9015 271.34528 271.34528 24111.9 24111.9 220.32175 220.32175 Loop time of 402.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.827 hours/ns, 2.484 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 | 402.04 | 402.04 | 402.04 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077465 | 0.077465 | 0.077465 | 0.0 | 0.02 Output | 0.0002154 | 0.0002154 | 0.0002154 | 0.0 | 0.00 Modify | 0.40393 | 0.40393 | 0.40393 | 0.0 | 0.10 Other | | 0.06019 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.983075665338, Press = 1.20561394042416 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8220.7883 -8220.7883 -8290.9015 -8290.9015 271.34528 271.34528 24111.9 24111.9 220.32175 220.32175 47000 -8218.7675 -8218.7675 -8290.0209 -8290.0209 275.75811 275.75811 24094.724 24094.724 1375.4132 1375.4132 Loop time of 409.768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.211 ns/day, 113.824 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 | 409.22 | 409.22 | 409.22 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078723 | 0.078723 | 0.078723 | 0.0 | 0.02 Output | 0.00015407 | 0.00015407 | 0.00015407 | 0.0 | 0.00 Modify | 0.40804 | 0.40804 | 0.40804 | 0.0 | 0.10 Other | | 0.06045 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.050541976991, Press = 1.06879479173234 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8218.7675 -8218.7675 -8290.0209 -8290.0209 275.75811 275.75811 24094.724 24094.724 1375.4132 1375.4132 48000 -8220.1686 -8220.1686 -8291.3999 -8291.3999 275.67265 275.67265 24109.707 24109.707 315.09221 315.09221 Loop time of 408.286 on 1 procs for 1000 steps with 2000 atoms Performance: 0.212 ns/day, 113.413 hours/ns, 2.449 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.68 | 411.68 | 411.68 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079994 | 0.079994 | 0.079994 | 0.0 | 0.02 Output | 0.00025228 | 0.00025228 | 0.00025228 | 0.0 | 0.00 Modify | 0.41515 | 0.41515 | 0.41515 | 0.0 | 0.10 Other | | 0.0609 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.390047626781, Press = -1.9174482524699 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8209.1205 -8209.1205 -8285.3373 -8285.3373 294.96689 294.96689 24126.856 24126.856 -1661.6521 -1661.6521 49000 -8210.6553 -8210.6553 -8286.845 -8286.845 294.8621 294.8621 24149.207 24149.207 -3445.4997 -3445.4997 Loop time of 402.061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.684 hours/ns, 2.487 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.52 | 401.52 | 401.52 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078505 | 0.078505 | 0.078505 | 0.0 | 0.02 Output | 0.00015461 | 0.00015461 | 0.00015461 | 0.0 | 0.00 Modify | 0.40028 | 0.40028 | 0.40028 | 0.0 | 0.10 Other | | 0.06061 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.396328602432, Press = 1.84848054451377 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8210.6553 -8210.6553 -8286.845 -8286.845 294.8621 294.8621 24149.207 24149.207 -3445.4997 -3445.4997 50000 -8208.8103 -8208.8103 -8283.8193 -8283.8193 290.29281 290.29281 24065.893 24065.893 3235.9339 3235.9339 Loop time of 404.194 on 1 procs for 1000 steps with 2000 atoms Performance: 0.214 ns/day, 112.276 hours/ns, 2.474 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 | 403.65 | 403.65 | 403.65 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078233 | 0.078233 | 0.078233 | 0.0 | 0.02 Output | 0.00018817 | 0.00018817 | 0.00018817 | 0.0 | 0.00 Modify | 0.40547 | 0.40547 | 0.40547 | 0.0 | 0.10 Other | | 0.06055 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.339321041126, Press = 0.617261538425997 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8208.8103 -8208.8103 -8283.8193 -8283.8193 290.29281 290.29281 24065.893 24065.893 3235.9339 3235.9339 51000 -8210.8666 -8210.8666 -8287.3821 -8287.3821 296.12296 296.12296 24087.258 24087.258 1819.7608 1819.7608 Loop time of 394.896 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.693 hours/ns, 2.532 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 | 394.37 | 394.37 | 394.37 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077179 | 0.077179 | 0.077179 | 0.0 | 0.02 Output | 0.00015416 | 0.00015416 | 0.00015416 | 0.0 | 0.00 Modify | 0.39243 | 0.39243 | 0.39243 | 0.0 | 0.10 Other | | 0.05899 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.330443015116, Press = -1.75489043088329 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8210.8666 -8210.8666 -8287.3821 -8287.3821 296.12296 296.12296 24087.258 24087.258 1819.7608 1819.7608 52000 -8206.4041 -8206.4041 -8283.9103 -8283.9103 299.9572 299.9572 24124.393 24124.393 -776.04407 -776.04407 Loop time of 393.737 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.371 hours/ns, 2.540 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 | 393.22 | 393.22 | 393.22 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076317 | 0.076317 | 0.076317 | 0.0 | 0.02 Output | 0.00015326 | 0.00015326 | 0.00015326 | 0.0 | 0.00 Modify | 0.38516 | 0.38516 | 0.38516 | 0.0 | 0.10 Other | | 0.05912 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.35228926927, Press = -1.16527380063668 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8206.4041 -8206.4041 -8283.9103 -8283.9103 299.9572 299.9572 24124.393 24124.393 -776.04407 -776.04407 53000 -8211.1982 -8211.1982 -8286.649 -8286.649 292.00252 292.00252 24117.703 24117.703 -634.26811 -634.26811 Loop time of 401.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.549 hours/ns, 2.490 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 | 401.04 | 401.04 | 401.04 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077926 | 0.077926 | 0.077926 | 0.0 | 0.02 Output | 0.00015501 | 0.00015501 | 0.00015501 | 0.0 | 0.00 Modify | 0.39853 | 0.39853 | 0.39853 | 0.0 | 0.10 Other | | 0.05986 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.360907167074, Press = -0.902194529012083 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8211.1982 -8211.1982 -8286.649 -8286.649 292.00252 292.00252 24117.703 24117.703 -634.26811 -634.26811 54000 -8210.4856 -8210.4856 -8286.0559 -8286.0559 292.46497 292.46497 24106.057 24106.057 754.43427 754.43427 Loop time of 398.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.600 hours/ns, 2.512 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 | 397.62 | 397.62 | 397.62 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078797 | 0.078797 | 0.078797 | 0.0 | 0.02 Output | 0.00015653 | 0.00015653 | 0.00015653 | 0.0 | 0.00 Modify | 0.39719 | 0.39719 | 0.39719 | 0.0 | 0.10 Other | | 0.06004 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.346453769687, Press = 1.0572949647814 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8210.4856 -8210.4856 -8286.0559 -8286.0559 292.46497 292.46497 24106.057 24106.057 754.43427 754.43427 55000 -8212.5902 -8212.5902 -8286.9392 -8286.9392 287.73818 287.73818 24074.17 24074.17 3513.5676 3513.5676 Loop time of 399.453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 110.959 hours/ns, 2.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 398.92 | 398.92 | 398.92 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078182 | 0.078182 | 0.078182 | 0.0 | 0.02 Output | 0.00019568 | 0.00019568 | 0.00019568 | 0.0 | 0.00 Modify | 0.39611 | 0.39611 | 0.39611 | 0.0 | 0.10 Other | | 0.05942 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.269853197684, Press = -0.466151460033515 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8212.5902 -8212.5902 -8286.9392 -8286.9392 287.73818 287.73818 24074.17 24074.17 3513.5676 3513.5676 56000 -8208.659 -8208.659 -8285.7449 -8285.7449 298.33042 298.33042 24113.885 24113.885 -253.35267 -253.35267 Loop time of 399.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 110.903 hours/ns, 2.505 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 | 398.71 | 398.71 | 398.71 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077955 | 0.077955 | 0.077955 | 0.0 | 0.02 Output | 0.00018706 | 0.00018706 | 0.00018706 | 0.0 | 0.00 Modify | 0.39723 | 0.39723 | 0.39723 | 0.0 | 0.10 Other | | 0.05988 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.251248741516, Press = -1.85110952703003 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8208.659 -8208.659 -8285.7449 -8285.7449 298.33042 298.33042 24113.885 24113.885 -253.35267 -253.35267 57000 -8212.4798 -8212.4798 -8284.8379 -8284.8379 280.03338 280.03338 24146.574 24146.574 -3041.0272 -3041.0272 Loop time of 397.68 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.467 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 | 397.14 | 397.14 | 397.14 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078636 | 0.078636 | 0.078636 | 0.0 | 0.02 Output | 0.00019027 | 0.00019027 | 0.00019027 | 0.0 | 0.00 Modify | 0.39754 | 0.39754 | 0.39754 | 0.0 | 0.10 Other | | 0.05962 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.184818265168, Press = -0.375884433721818 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8212.4798 -8212.4798 -8284.8379 -8284.8379 280.03338 280.03338 24146.574 24146.574 -3041.0272 -3041.0272 58000 -8208.4822 -8208.4822 -8286.0879 -8286.0879 300.34187 300.34187 24099.778 24099.778 996.13829 996.13829 Loop time of 401.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.570 hours/ns, 2.490 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 | 401.11 | 401.11 | 401.11 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079012 | 0.079012 | 0.079012 | 0.0 | 0.02 Output | 0.0001532 | 0.0001532 | 0.0001532 | 0.0 | 0.00 Modify | 0.39999 | 0.39999 | 0.39999 | 0.0 | 0.10 Other | | 0.06059 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.150218143363, Press = -0.344125020845215 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8208.4822 -8208.4822 -8286.0879 -8286.0879 300.34187 300.34187 24099.778 24099.778 996.13829 996.13829 59000 -8212.9842 -8212.9842 -8286.5694 -8286.5694 284.7825 284.7825 24100.75 24100.75 657.24429 657.24429 Loop time of 391.278 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.688 hours/ns, 2.556 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 | 390.75 | 390.75 | 390.75 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076567 | 0.076567 | 0.076567 | 0.0 | 0.02 Output | 0.00015676 | 0.00015676 | 0.00015676 | 0.0 | 0.00 Modify | 0.38705 | 0.38705 | 0.38705 | 0.0 | 0.10 Other | | 0.05969 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.125192078323, Press = -1.3418654853405 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8212.9842 -8212.9842 -8286.5694 -8286.5694 284.7825 284.7825 24100.75 24100.75 657.24429 657.24429 60000 -8208.8395 -8208.8395 -8286.7047 -8286.7047 301.34651 301.34651 24118.354 24118.354 -925.1145 -925.1145 Loop time of 389.464 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.184 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 | 388.94 | 388.94 | 388.94 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07658 | 0.07658 | 0.07658 | 0.0 | 0.02 Output | 0.00015269 | 0.00015269 | 0.00015269 | 0.0 | 0.00 Modify | 0.38461 | 0.38461 | 0.38461 | 0.0 | 0.10 Other | | 0.05964 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.085941464145, Press = -0.797426404211571 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8208.8395 -8208.8395 -8286.7047 -8286.7047 301.34651 301.34651 24118.354 24118.354 -925.1145 -925.1145 61000 -8214.6933 -8214.6933 -8287.8816 -8287.8816 283.24665 283.24665 24137.089 24137.089 -2343.2409 -2343.2409 Loop time of 390.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.488 hours/ns, 2.560 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 | 390.04 | 390.04 | 390.04 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076436 | 0.076436 | 0.076436 | 0.0 | 0.02 Output | 0.00016035 | 0.00016035 | 0.00016035 | 0.0 | 0.00 Modify | 0.38512 | 0.38512 | 0.38512 | 0.0 | 0.10 Other | | 0.0593 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.056213806057, Press = -0.891985011173488 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8214.6933 -8214.6933 -8287.8816 -8287.8816 283.24665 283.24665 24137.089 24137.089 -2343.2409 -2343.2409 62000 -8210.107 -8210.107 -8285.7282 -8285.7282 292.66191 292.66191 24091.991 24091.991 954.50834 954.50834 Loop time of 388.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 107.953 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 | 388.11 | 388.11 | 388.11 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07677 | 0.07677 | 0.07677 | 0.0 | 0.02 Output | 0.00018509 | 0.00018509 | 0.00018509 | 0.0 | 0.00 Modify | 0.38507 | 0.38507 | 0.38507 | 0.0 | 0.10 Other | | 0.05947 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.044816634118, Press = 1.36713056424921 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8210.107 -8210.107 -8285.7282 -8285.7282 292.66191 292.66191 24091.991 24091.991 954.50834 954.50834 63000 -8209.4191 -8209.4191 -8284.543 -8284.543 290.73696 290.73696 24076.358 24076.358 1883.6775 1883.6775 Loop time of 393.378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.272 hours/ns, 2.542 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 | 392.85 | 392.85 | 392.85 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07753 | 0.07753 | 0.07753 | 0.0 | 0.02 Output | 0.00024568 | 0.00024568 | 0.00024568 | 0.0 | 0.00 Modify | 0.39109 | 0.39109 | 0.39109 | 0.0 | 0.10 Other | | 0.0597 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.040920548207, Press = -1.21033859525585 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8209.4191 -8209.4191 -8284.543 -8284.543 290.73696 290.73696 24076.358 24076.358 1883.6775 1883.6775 64000 -8210.1851 -8210.1851 -8284.9491 -8284.9491 289.34424 289.34424 24130.999 24130.999 -2195.548 -2195.548 Loop time of 392.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.116 hours/ns, 2.546 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 | 392.29 | 392.29 | 392.29 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076958 | 0.076958 | 0.076958 | 0.0 | 0.02 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.38838 | 0.38838 | 0.38838 | 0.0 | 0.10 Other | | 0.05972 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.095522481107, Press = -0.994911710923516 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8210.1851 -8210.1851 -8284.9491 -8284.9491 289.34424 289.34424 24130.999 24130.999 -2195.548 -2195.548 65000 -8208.1284 -8208.1284 -8284.5065 -8284.5065 295.59108 295.59108 24139.916 24139.916 -2891.5159 -2891.5159 Loop time of 394.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.700 hours/ns, 2.532 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 | 394.39 | 394.39 | 394.39 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076477 | 0.076477 | 0.076477 | 0.0 | 0.02 Output | 0.00015437 | 0.00015437 | 0.00015437 | 0.0 | 0.00 Modify | 0.38995 | 0.38995 | 0.38995 | 0.0 | 0.10 Other | | 0.05938 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.096539406183, Press = -0.592544429904169 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8208.1284 -8208.1284 -8284.5065 -8284.5065 295.59108 295.59108 24139.916 24139.916 -2891.5159 -2891.5159 66000 -8211.5461 -8211.5461 -8285.0776 -8285.0776 284.57469 284.57469 24090.676 24090.676 1899.3315 1899.3315 Loop time of 391.836 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.843 hours/ns, 2.552 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 | 391.31 | 391.31 | 391.31 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076556 | 0.076556 | 0.076556 | 0.0 | 0.02 Output | 0.000155 | 0.000155 | 0.000155 | 0.0 | 0.00 Modify | 0.38666 | 0.38666 | 0.38666 | 0.0 | 0.10 Other | | 0.05892 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave nei/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.602961261416, Press = -0.391500697613537 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8201.6687 -8201.6687 -8282.7177 -8282.7177 313.66781 313.66781 24100.154 24100.154 405.07065 405.07065 67000 -8202.0742 -8202.0742 -8280.5167 -8280.5167 303.58053 303.58053 24102.276 24102.276 921.56371 921.56371 Loop time of 387.447 on 1 procs for 1000 steps with 2000 atoms Performance: 0.223 ns/day, 107.624 hours/ns, 2.581 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 | 386.93 | 386.93 | 386.93 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075349 | 0.075349 | 0.075349 | 0.0 | 0.02 Output | 0.00015469 | 0.00015469 | 0.00015469 | 0.0 | 0.00 Modify | 0.37969 | 0.37969 | 0.37969 | 0.0 | 0.10 Other | | 0.0592 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.606020149647, Press = -1.5191967287762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8202.0742 -8202.0742 -8280.5167 -8280.5167 303.58053 303.58053 24102.276 24102.276 921.56371 921.56371 68000 -8200.0454 -8200.0454 -8280.6581 -8280.6581 311.97936 311.97936 24098.565 24098.565 1285.0592 1285.0592 Loop time of 395.504 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 109.862 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 | 394.97 | 394.97 | 394.97 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077568 | 0.077568 | 0.077568 | 0.0 | 0.02 Output | 0.00015609 | 0.00015609 | 0.00015609 | 0.0 | 0.00 Modify | 0.39252 | 0.39252 | 0.39252 | 0.0 | 0.10 Other | | 0.05943 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.547417265664, Press = 0.272448972321743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8200.0454 -8200.0454 -8280.6581 -8280.6581 311.97936 311.97936 24098.565 24098.565 1285.0592 1285.0592 69000 -8201.8956 -8201.8956 -8280.4903 -8280.4903 304.16946 304.16946 24134.593 24134.593 -2165.7954 -2165.7954 Loop time of 383.503 on 1 procs for 1000 steps with 2000 atoms Performance: 0.225 ns/day, 106.529 hours/ns, 2.608 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 | 382.99 | 382.99 | 382.99 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074725 | 0.074725 | 0.074725 | 0.0 | 0.02 Output | 0.00015251 | 0.00015251 | 0.00015251 | 0.0 | 0.00 Modify | 0.37652 | 0.37652 | 0.37652 | 0.0 | 0.10 Other | | 0.05986 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.535767917926, Press = -2.01722060965742 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8201.8956 -8201.8956 -8280.4903 -8280.4903 304.16946 304.16946 24134.593 24134.593 -2165.7954 -2165.7954 70000 -8193.1418 -8193.1418 -8277.2947 -8277.2947 325.68063 325.68063 24108.745 24108.745 460.89254 460.89254 Loop time of 391.023 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.617 hours/ns, 2.557 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 | 390.5 | 390.5 | 390.5 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075404 | 0.075404 | 0.075404 | 0.0 | 0.02 Output | 0.00015236 | 0.00015236 | 0.00015236 | 0.0 | 0.00 Modify | 0.38288 | 0.38288 | 0.38288 | 0.0 | 0.10 Other | | 0.05975 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.564305201512, Press = 0.0932203457613173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8193.1418 -8193.1418 -8277.2947 -8277.2947 325.68063 325.68063 24108.745 24108.745 460.89254 460.89254 71000 -8200.3103 -8200.3103 -8282.2566 -8282.2566 317.1404 317.1404 24109.512 24109.512 320.61589 320.61589 Loop time of 383.406 on 1 procs for 1000 steps with 2000 atoms Performance: 0.225 ns/day, 106.502 hours/ns, 2.608 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 | 382.9 | 382.9 | 382.9 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074043 | 0.074043 | 0.074043 | 0.0 | 0.02 Output | 0.00018431 | 0.00018431 | 0.00018431 | 0.0 | 0.00 Modify | 0.3734 | 0.3734 | 0.3734 | 0.0 | 0.10 Other | | 0.05879 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998.0 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.589358923567, Press = -1.18629436591089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8200.3103 -8200.3103 -8282.2566 -8282.2566 317.1404 317.1404 24109.512 24109.512 320.61589 320.61589 72000 -8198.2135 -8198.2135 -8280.938 -8280.938 320.15218 320.15218 24132.825 24132.825 -1700.3138 -1700.3138 Loop time of 394.756 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.655 hours/ns, 2.533 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 | 394.22 | 394.22 | 394.22 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076734 | 0.076734 | 0.076734 | 0.0 | 0.02 Output | 0.00018526 | 0.00018526 | 0.00018526 | 0.0 | 0.00 Modify | 0.39493 | 0.39493 | 0.39493 | 0.0 | 0.10 Other | | 0.06066 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.615960055944, Press = -1.2055068871369 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8198.2135 -8198.2135 -8280.938 -8280.938 320.15218 320.15218 24132.825 24132.825 -1700.3138 -1700.3138 73000 -8198.8024 -8198.8024 -8279.371 -8279.371 311.80867 311.80867 24073.027 24073.027 2235.8132 2235.8132 Loop time of 390.474 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.465 hours/ns, 2.561 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 | 389.95 | 389.95 | 389.95 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07599 | 0.07599 | 0.07599 | 0.0 | 0.02 Output | 0.00015242 | 0.00015242 | 0.00015242 | 0.0 | 0.00 Modify | 0.38605 | 0.38605 | 0.38605 | 0.0 | 0.10 Other | | 0.06005 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.58664143629, Press = 0.110533830764912 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8198.8024 -8198.8024 -8279.371 -8279.371 311.80867 311.80867 24073.027 24073.027 2235.8132 2235.8132 74000 -8203.9947 -8203.9947 -8281.8673 -8281.8673 301.37502 301.37502 24147.386 24147.386 -3441.6715 -3441.6715 Loop time of 391.423 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.729 hours/ns, 2.555 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 | 390.9 | 390.9 | 390.9 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075849 | 0.075849 | 0.075849 | 0.0 | 0.02 Output | 0.00015591 | 0.00015591 | 0.00015591 | 0.0 | 0.00 Modify | 0.38532 | 0.38532 | 0.38532 | 0.0 | 0.10 Other | | 0.0594 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.543930136244, Press = -1.4917203625228 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8203.9947 -8203.9947 -8281.8673 -8281.8673 301.37502 301.37502 24147.386 24147.386 -3441.6715 -3441.6715 75000 -8200.6415 -8200.6415 -8282.1488 -8282.1488 315.44169 315.44169 24109.827 24109.827 -119.5169 -119.5169 Loop time of 396.439 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.122 hours/ns, 2.522 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.91 | 395.91 | 395.91 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076481 | 0.076481 | 0.076481 | 0.0 | 0.02 Output | 0.00020546 | 0.00020546 | 0.00020546 | 0.0 | 0.00 Modify | 0.39395 | 0.39395 | 0.39395 | 0.0 | 0.10 Other | | 0.0604 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.5234783872, Press = -0.285141078194713 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8200.6415 -8200.6415 -8282.1488 -8282.1488 315.44169 315.44169 24109.827 24109.827 -119.5169 -119.5169 76000 -8197.0774 -8197.0774 -8279.5353 -8279.5353 319.12073 319.12073 24109.828 24109.828 306.68144 306.68144 Loop time of 389.625 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.229 hours/ns, 2.567 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 | 389.1 | 389.1 | 389.1 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076724 | 0.076724 | 0.076724 | 0.0 | 0.02 Output | 0.00015466 | 0.00015466 | 0.00015466 | 0.0 | 0.00 Modify | 0.38915 | 0.38915 | 0.38915 | 0.0 | 0.10 Other | | 0.06055 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.518635766549, Press = -1.13628341925831 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8197.0774 -8197.0774 -8279.5353 -8279.5353 319.12073 319.12073 24109.828 24109.828 306.68144 306.68144 77000 -8201.4962 -8201.4962 -8281.761 -8281.761 310.63301 310.63301 24089.811 24089.811 1571.557 1571.557 Loop time of 386.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.223 ns/day, 107.481 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 | 386.42 | 386.42 | 386.42 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075024 | 0.075024 | 0.075024 | 0.0 | 0.02 Output | 0.0001512 | 0.0001512 | 0.0001512 | 0.0 | 0.00 Modify | 0.37474 | 0.37474 | 0.37474 | 0.0 | 0.10 Other | | 0.05935 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.533043525846, Press = -0.251223051314623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8201.4962 -8201.4962 -8281.761 -8281.761 310.63301 310.63301 24089.811 24089.811 1571.557 1571.557 78000 -8199.0606 -8199.0606 -8280.8041 -8280.8041 316.35589 316.35589 24143.766 24143.766 -2480.1131 -2480.1131 Loop time of 376.855 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.682 hours/ns, 2.654 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 | 376.36 | 376.36 | 376.36 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073859 | 0.073859 | 0.073859 | 0.0 | 0.02 Output | 0.00015454 | 0.00015454 | 0.00015454 | 0.0 | 0.00 Modify | 0.36678 | 0.36678 | 0.36678 | 0.0 | 0.10 Other | | 0.05901 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.569115940005, Press = -1.09548579903337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8199.0606 -8199.0606 -8280.8041 -8280.8041 316.35589 316.35589 24143.766 24143.766 -2480.1131 -2480.1131 79000 -8200.4394 -8200.4394 -8278.2838 -8278.2838 301.2659 301.2659 24047.589 24047.589 4987.8458 4987.8458 Loop time of 382.419 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 106.228 hours/ns, 2.615 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 | 381.91 | 381.91 | 381.91 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074096 | 0.074096 | 0.074096 | 0.0 | 0.02 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.3724 | 0.3724 | 0.3724 | 0.0 | 0.10 Other | | 0.0592 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.557055461543, Press = -1.39566511257588 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8200.4394 -8200.4394 -8278.2838 -8278.2838 301.2659 301.2659 24047.589 24047.589 4987.8458 4987.8458 80000 -8199.7824 -8199.7824 -8282.2542 -8282.2542 319.17438 319.17438 24137.1 24137.1 -1767.1023 -1767.1023 Loop time of 381.756 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 106.043 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 | 381.25 | 381.25 | 381.25 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073816 | 0.073816 | 0.073816 | 0.0 | 0.02 Output | 0.00015368 | 0.00015368 | 0.00015368 | 0.0 | 0.00 Modify | 0.37291 | 0.37291 | 0.37291 | 0.0 | 0.10 Other | | 0.05885 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.540417937521, Press = -0.20186331521824 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8199.7824 -8199.7824 -8282.2542 -8282.2542 319.17438 319.17438 24137.1 24137.1 -1767.1023 -1767.1023 81000 -8200.2056 -8200.2056 -8281.4126 -8281.4126 314.27943 314.27943 24083.488 24083.488 2864.6345 2864.6345 Loop time of 372.061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.350 hours/ns, 2.688 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 | 371.57 | 371.57 | 371.57 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072478 | 0.072478 | 0.072478 | 0.0 | 0.02 Output | 0.00015206 | 0.00015206 | 0.00015206 | 0.0 | 0.00 Modify | 0.35963 | 0.35963 | 0.35963 | 0.0 | 0.10 Other | | 0.05793 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.509989524359, Press = -0.765650486196564 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8200.2056 -8200.2056 -8281.4126 -8281.4126 314.27943 314.27943 24083.488 24083.488 2864.6345 2864.6345 82000 -8201.7719 -8201.7719 -8281.4695 -8281.4695 308.438 308.438 24139.113 24139.113 -2776.7234 -2776.7234 Loop time of 378.765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.213 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 | 378.26 | 378.26 | 378.26 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073532 | 0.073532 | 0.073532 | 0.0 | 0.02 Output | 0.00015344 | 0.00015344 | 0.00015344 | 0.0 | 0.00 Modify | 0.36949 | 0.36949 | 0.36949 | 0.0 | 0.10 Other | | 0.05885 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.525755096658, Press = -0.444186622645678 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8201.7719 -8201.7719 -8281.4695 -8281.4695 308.438 308.438 24139.113 24139.113 -2776.7234 -2776.7234 83000 -8200.1179 -8200.1179 -8280.0764 -8280.0764 309.44798 309.44798 24080.219 24080.219 2561.6683 2561.6683 Loop time of 381.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.866 hours/ns, 2.624 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 | 380.61 | 380.61 | 380.61 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074578 | 0.074578 | 0.074578 | 0.0 | 0.02 Output | 0.00015501 | 0.00015501 | 0.00015501 | 0.0 | 0.00 Modify | 0.37449 | 0.37449 | 0.37449 | 0.0 | 0.10 Other | | 0.05904 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.548573729903, Press = -1.04044354951442 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8200.1179 -8200.1179 -8280.0764 -8280.0764 309.44798 309.44798 24080.219 24080.219 2561.6683 2561.6683 84000 -8200.4178 -8200.4178 -8281.1694 -8281.1694 312.51728 312.51728 24171.257 24171.257 -5000.3663 -5000.3663 Loop time of 385.087 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 106.969 hours/ns, 2.597 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 | 384.58 | 384.58 | 384.58 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074999 | 0.074999 | 0.074999 | 0.0 | 0.02 Output | 0.00015138 | 0.00015138 | 0.00015138 | 0.0 | 0.00 Modify | 0.37661 | 0.37661 | 0.37661 | 0.0 | 0.10 Other | | 0.0593 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.577306504568, Press = -0.678517979498653 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8200.4178 -8200.4178 -8281.1694 -8281.1694 312.51728 312.51728 24171.257 24171.257 -5000.3663 -5000.3663 85000 -8197.5382 -8197.5382 -8279.0008 -8279.0008 315.26878 315.26878 24089.526 24089.526 1943.4573 1943.4573 Loop time of 395.909 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 109.975 hours/ns, 2.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.38 | 395.38 | 395.38 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076847 | 0.076847 | 0.076847 | 0.0 | 0.02 Output | 0.00015257 | 0.00015257 | 0.00015257 | 0.0 | 0.00 Modify | 0.39241 | 0.39241 | 0.39241 | 0.0 | 0.10 Other | | 0.05993 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.585246154264, Press = -0.460756404780065 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8197.5382 -8197.5382 -8279.0008 -8279.0008 315.26878 315.26878 24089.526 24089.526 1943.4573 1943.4573 86000 -8204.6361 -8204.6361 -8283.6582 -8283.6582 305.82383 305.82383 24116.879 24116.879 -402.54693 -402.54693 Loop time of 379.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.465 hours/ns, 2.634 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 | 379.17 | 379.17 | 379.17 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075061 | 0.075061 | 0.075061 | 0.0 | 0.02 Output | 0.00015311 | 0.00015311 | 0.00015311 | 0.0 | 0.00 Modify | 0.37095 | 0.37095 | 0.37095 | 0.0 | 0.10 Other | | 0.05878 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.558727020725, Press = -0.60961860376823 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8204.6361 -8204.6361 -8283.6582 -8283.6582 305.82383 305.82383 24116.879 24116.879 -402.54693 -402.54693 87000 -8200.6779 -8200.6779 -8282.9271 -8282.9271 318.31291 318.31291 24112.23 24112.23 -245.56118 -245.56118 Loop time of 383.529 on 1 procs for 1000 steps with 2000 atoms Performance: 0.225 ns/day, 106.536 hours/ns, 2.607 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 | 383.02 | 383.02 | 383.02 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074886 | 0.074886 | 0.074886 | 0.0 | 0.02 Output | 0.00015491 | 0.00015491 | 0.00015491 | 0.0 | 0.00 Modify | 0.37627 | 0.37627 | 0.37627 | 0.0 | 0.10 Other | | 0.05961 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.542086933744, Press = -0.125961434053054 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8200.6779 -8200.6779 -8282.9271 -8282.9271 318.31291 318.31291 24112.23 24112.23 -245.56118 -245.56118 88000 -8201.924 -8201.924 -8283.0022 -8283.0022 313.78075 313.78075 24099.697 24099.697 1048.3736 1048.3736 Loop time of 384.315 on 1 procs for 1000 steps with 2000 atoms Performance: 0.225 ns/day, 106.754 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 | 383.8 | 383.8 | 383.8 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075036 | 0.075036 | 0.075036 | 0.0 | 0.02 Output | 0.00015537 | 0.00015537 | 0.00015537 | 0.0 | 0.00 Modify | 0.37662 | 0.37662 | 0.37662 | 0.0 | 0.10 Other | | 0.05903 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.53429109448, Press = -1.70985673708707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8201.924 -8201.924 -8283.0022 -8283.0022 313.78075 313.78075 24099.697 24099.697 1048.3736 1048.3736 89000 -8197.3985 -8197.3985 -8279.633 -8279.633 318.25606 318.25606 24127.062 24127.062 -1156.4852 -1156.4852 Loop time of 380.348 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.652 hours/ns, 2.629 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 | 379.84 | 379.84 | 379.84 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074146 | 0.074146 | 0.074146 | 0.0 | 0.02 Output | 0.00015442 | 0.00015442 | 0.00015442 | 0.0 | 0.00 Modify | 0.37068 | 0.37068 | 0.37068 | 0.0 | 0.10 Other | | 0.05911 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.556154707086, Press = 0.670236334643617 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8197.3985 -8197.3985 -8279.633 -8279.633 318.25606 318.25606 24127.062 24127.062 -1156.4852 -1156.4852 90000 -8199.9725 -8199.9725 -8280.7343 -8280.7343 312.5566 312.5566 24086.144 24086.144 1808.6273 1808.6273 Loop time of 386.974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.223 ns/day, 107.493 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 | 386.46 | 386.46 | 386.46 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074465 | 0.074465 | 0.074465 | 0.0 | 0.02 Output | 0.00015358 | 0.00015358 | 0.00015358 | 0.0 | 0.00 Modify | 0.37551 | 0.37551 | 0.37551 | 0.0 | 0.10 Other | | 0.05947 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998.0 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.571322875512, Press = -1.01432465642402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8199.9725 -8199.9725 -8280.7343 -8280.7343 312.5566 312.5566 24086.144 24086.144 1808.6273 1808.6273 91000 -8202.8272 -8202.8272 -8282.9041 -8282.9041 309.90593 309.90593 24132.55 24132.55 -1597.6323 -1597.6323 Loop time of 376.171 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.492 hours/ns, 2.658 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 | 375.67 | 375.67 | 375.67 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07345 | 0.07345 | 0.07345 | 0.0 | 0.02 Output | 0.00015531 | 0.00015531 | 0.00015531 | 0.0 | 0.00 Modify | 0.36653 | 0.36653 | 0.36653 | 0.0 | 0.10 Other | | 0.0589 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.578846030894, Press = -0.79505288606319 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8202.8272 -8202.8272 -8282.9041 -8282.9041 309.90593 309.90593 24132.55 24132.55 -1597.6323 -1597.6323 92000 -8199.5469 -8199.5469 -8282.0013 -8282.0013 319.10683 319.10683 24072.508 24072.508 3020.6993 3020.6993 Loop time of 380.292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.637 hours/ns, 2.630 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 | 379.79 | 379.79 | 379.79 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073931 | 0.073931 | 0.073931 | 0.0 | 0.02 Output | 0.00015557 | 0.00015557 | 0.00015557 | 0.0 | 0.00 Modify | 0.37257 | 0.37257 | 0.37257 | 0.0 | 0.10 Other | | 0.05902 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.562897009456, Press = 0.0053165460107376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8199.5469 -8199.5469 -8282.0013 -8282.0013 319.10683 319.10683 24072.508 24072.508 3020.6993 3020.6993 93000 -8199.6758 -8199.6758 -8280.8013 -8280.8013 313.96386 313.96386 24129.766 24129.766 -1684.3113 -1684.3113 Loop time of 395.283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.801 hours/ns, 2.530 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 | 394.75 | 394.75 | 394.75 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078158 | 0.078158 | 0.078158 | 0.0 | 0.02 Output | 0.00015228 | 0.00015228 | 0.00015228 | 0.0 | 0.00 Modify | 0.39584 | 0.39584 | 0.39584 | 0.0 | 0.10 Other | | 0.06008 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.522527797883, Press = -0.695580092995423 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8199.6758 -8199.6758 -8280.8013 -8280.8013 313.96386 313.96386 24129.766 24129.766 -1684.3113 -1684.3113 94000 -8203.6589 -8203.6589 -8283.9941 -8283.9941 310.90572 310.90572 24100.76 24100.76 730.10732 730.10732 Loop time of 398.002 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.556 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 | 397.47 | 397.47 | 397.47 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077263 | 0.077263 | 0.077263 | 0.0 | 0.02 Output | 0.00015216 | 0.00015216 | 0.00015216 | 0.0 | 0.00 Modify | 0.39061 | 0.39061 | 0.39061 | 0.0 | 0.10 Other | | 0.06052 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.503764080698, Press = -0.15799545416754 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8203.6589 -8203.6589 -8283.9941 -8283.9941 310.90572 310.90572 24100.76 24100.76 730.10732 730.10732 95000 -8198.9646 -8198.9646 -8279.3381 -8279.3381 311.05376 311.05376 24116.537 24116.537 -280.08064 -280.08064 Loop time of 382.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 106.131 hours/ns, 2.617 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 | 381.57 | 381.57 | 381.57 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073747 | 0.073747 | 0.073747 | 0.0 | 0.02 Output | 0.00015446 | 0.00015446 | 0.00015446 | 0.0 | 0.00 Modify | 0.37107 | 0.37107 | 0.37107 | 0.0 | 0.10 Other | | 0.05912 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.493635211085, Press = -0.559807747332015 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8198.9646 -8198.9646 -8279.3381 -8279.3381 311.05376 311.05376 24116.537 24116.537 -280.08064 -280.08064 96000 -8196.6327 -8196.6327 -8280.5781 -8280.5781 324.87754 324.87754 24107.382 24107.382 414.22769 414.22769 Loop time of 387.286 on 1 procs for 1000 steps with 2000 atoms Performance: 0.223 ns/day, 107.580 hours/ns, 2.582 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 | 386.76 | 386.76 | 386.76 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076107 | 0.076107 | 0.076107 | 0.0 | 0.02 Output | 0.00052726 | 0.00052726 | 0.00052726 | 0.0 | 0.00 Modify | 0.38657 | 0.38657 | 0.38657 | 0.0 | 0.10 Other | | 0.06021 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.502725526363, Press = -0.787888653725161 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8196.6327 -8196.6327 -8280.5781 -8280.5781 324.87754 324.87754 24107.382 24107.382 414.22769 414.22769 97000 -8201.5497 -8201.5497 -8281.8741 -8281.8741 310.86372 310.86372 24096.399 24096.399 1076.6352 1076.6352 Loop time of 395.029 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.730 hours/ns, 2.531 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 | 394.5 | 394.5 | 394.5 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076074 | 0.076074 | 0.076074 | 0.0 | 0.02 Output | 0.0001527 | 0.0001527 | 0.0001527 | 0.0 | 0.00 Modify | 0.38914 | 0.38914 | 0.38914 | 0.0 | 0.10 Other | | 0.06054 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.521525352608, Press = 0.154871437870611 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8201.5497 -8201.5497 -8281.8741 -8281.8741 310.86372 310.86372 24096.399 24096.399 1076.6352 1076.6352 98000 -8196.6231 -8196.6231 -8279.6413 -8279.6413 321.28889 321.28889 24120.458 24120.458 -679.12621 -679.12621 Loop time of 389.497 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.194 hours/ns, 2.567 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 | 388.98 | 388.98 | 388.98 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076298 | 0.076298 | 0.076298 | 0.0 | 0.02 Output | 0.00015727 | 0.00015727 | 0.00015727 | 0.0 | 0.00 Modify | 0.38572 | 0.38572 | 0.38572 | 0.0 | 0.10 Other | | 0.05992 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.54474887573, Press = -0.611640413089901 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8196.6231 -8196.6231 -8279.6413 -8279.6413 321.28889 321.28889 24120.458 24120.458 -679.12621 -679.12621 99000 -8199.3682 -8199.3682 -8281.5008 -8281.5008 317.86158 317.86158 24103.575 24103.575 565.83639 565.83639 Loop time of 385.925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.224 ns/day, 107.202 hours/ns, 2.591 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 | 385.41 | 385.41 | 385.41 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0753 | 0.0753 | 0.0753 | 0.0 | 0.02 Output | 0.00015183 | 0.00015183 | 0.00015183 | 0.0 | 0.00 Modify | 0.38227 | 0.38227 | 0.38227 | 0.0 | 0.10 Other | | 0.05985 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.536759429973, Press = -0.26656878719352 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8199.3682 -8199.3682 -8281.5008 -8281.5008 317.86158 317.86158 24103.575 24103.575 565.83639 565.83639 100000 -8199.421 -8199.421 -8281.2632 -8281.2632 316.73754 316.73754 24113.772 24113.772 -240.83595 -240.83595 Loop time of 381.805 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 106.057 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 | 381.3 | 381.3 | 381.3 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074502 | 0.074502 | 0.074502 | 0.0 | 0.02 Output | 0.00015347 | 0.00015347 | 0.00015347 | 0.0 | 0.00 Modify | 0.37496 | 0.37496 | 0.37496 | 0.0 | 0.10 Other | | 0.05904 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.512984389924, Press = -1.06335514956943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8199.421 -8199.421 -8281.2632 -8281.2632 316.73754 316.73754 24113.772 24113.772 -240.83595 -240.83595 101000 -8199.5528 -8199.5528 -8281.5638 -8281.5638 317.39107 317.39107 24132.416 24132.416 -2383.884 -2383.884 Loop time of 387.62 on 1 procs for 1000 steps with 2000 atoms Performance: 0.223 ns/day, 107.672 hours/ns, 2.580 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 | 387.11 | 387.11 | 387.11 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074677 | 0.074677 | 0.074677 | 0.0 | 0.02 Output | 0.00015872 | 0.00015872 | 0.00015872 | 0.0 | 0.00 Modify | 0.3803 | 0.3803 | 0.3803 | 0.0 | 0.10 Other | | 0.05976 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.480700739877, Press = -0.0497418631590504 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8199.5528 -8199.5528 -8281.5638 -8281.5638 317.39107 317.39107 24132.416 24132.416 -2383.884 -2383.884 102000 -8200.9873 -8200.9873 -8284.143 -8284.143 321.8211 321.8211 24072.189 24072.189 3212.0429 3212.0429 Loop time of 392.677 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.077 hours/ns, 2.547 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 | 392.16 | 392.16 | 392.16 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076034 | 0.076034 | 0.076034 | 0.0 | 0.02 Output | 0.00018615 | 0.00018615 | 0.00018615 | 0.0 | 0.00 Modify | 0.38575 | 0.38575 | 0.38575 | 0.0 | 0.10 Other | | 0.05993 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.470023860974, Press = -0.918281927107827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8200.9873 -8200.9873 -8284.143 -8284.143 321.8211 321.8211 24072.189 24072.189 3212.0429 3212.0429 103000 -8198.7933 -8198.7933 -8280.5415 -8280.5415 316.37401 316.37401 24139.529 24139.529 -1942.2891 -1942.2891 Loop time of 391.578 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.772 hours/ns, 2.554 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 | 391.06 | 391.06 | 391.06 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076272 | 0.076272 | 0.076272 | 0.0 | 0.02 Output | 0.00015604 | 0.00015604 | 0.00015604 | 0.0 | 0.00 Modify | 0.38591 | 0.38591 | 0.38591 | 0.0 | 0.10 Other | | 0.05953 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469408692468, Press = 0.160089819498126 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8198.7933 -8198.7933 -8280.5415 -8280.5415 316.37401 316.37401 24139.529 24139.529 -1942.2891 -1942.2891 104000 -8199.9486 -8199.9486 -8280.1714 -8280.1714 310.4704 310.4704 24090.793 24090.793 1503.5346 1503.5346 Loop time of 383.432 on 1 procs for 1000 steps with 2000 atoms Performance: 0.225 ns/day, 106.509 hours/ns, 2.608 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 | 382.93 | 382.93 | 382.93 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074143 | 0.074143 | 0.074143 | 0.0 | 0.02 Output | 0.00015477 | 0.00015477 | 0.00015477 | 0.0 | 0.00 Modify | 0.37295 | 0.37295 | 0.37295 | 0.0 | 0.10 Other | | 0.05867 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115998.0 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.438846742513, Press = -0.791551212625825 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8199.9486 -8199.9486 -8280.1714 -8280.1714 310.4704 310.4704 24090.793 24090.793 1503.5346 1503.5346 105000 -8203.2075 -8203.2075 -8284.3803 -8284.3803 314.14729 314.14729 24084.802 24084.802 1593.5169 1593.5169 Loop time of 381.738 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 106.038 hours/ns, 2.620 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 | 381.23 | 381.23 | 381.23 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073724 | 0.073724 | 0.073724 | 0.0 | 0.02 Output | 0.00025549 | 0.00025549 | 0.00025549 | 0.0 | 0.00 Modify | 0.37178 | 0.37178 | 0.37178 | 0.0 | 0.10 Other | | 0.05913 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423119997278, Press = -0.202971687840105 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8203.2075 -8203.2075 -8284.3803 -8284.3803 314.14729 314.14729 24084.802 24084.802 1593.5169 1593.5169 106000 -8197.6747 -8197.6747 -8276.5908 -8276.5908 305.41358 305.41358 24121.344 24121.344 -1532.2607 -1532.2607 Loop time of 384.389 on 1 procs for 1000 steps with 2000 atoms Performance: 0.225 ns/day, 106.775 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 | 383.88 | 383.88 | 383.88 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074099 | 0.074099 | 0.074099 | 0.0 | 0.02 Output | 0.00015189 | 0.00015189 | 0.00015189 | 0.0 | 0.00 Modify | 0.37305 | 0.37305 | 0.37305 | 0.0 | 0.10 Other | | 0.05935 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403592857066, Press = -0.393640070542838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8197.6747 -8197.6747 -8276.5908 -8276.5908 305.41358 305.41358 24121.344 24121.344 -1532.2607 -1532.2607 107000 -8197.0533 -8197.0533 -8281.5031 -8281.5031 326.82947 326.82947 24103.186 24103.186 407.67442 407.67442 Loop time of 379.682 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.467 hours/ns, 2.634 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 | 379.18 | 379.18 | 379.18 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075044 | 0.075044 | 0.075044 | 0.0 | 0.02 Output | 0.00015665 | 0.00015665 | 0.00015665 | 0.0 | 0.00 Modify | 0.37003 | 0.37003 | 0.37003 | 0.0 | 0.10 Other | | 0.05925 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409675376542, Press = -0.676284904546572 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8197.0533 -8197.0533 -8281.5031 -8281.5031 326.82947 326.82947 24103.186 24103.186 407.67442 407.67442 108000 -8202.14 -8202.14 -8280.8121 -8280.8121 304.46898 304.46898 24114.749 24114.749 -630.13914 -630.13914 Loop time of 379.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.493 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 | 379.27 | 379.27 | 379.27 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0744 | 0.0744 | 0.0744 | 0.0 | 0.02 Output | 0.00015585 | 0.00015585 | 0.00015585 | 0.0 | 0.00 Modify | 0.37128 | 0.37128 | 0.37128 | 0.0 | 0.10 Other | | 0.05945 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4284019232, Press = -0.208848120740417 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8202.14 -8202.14 -8280.8121 -8280.8121 304.46898 304.46898 24114.749 24114.749 -630.13914 -630.13914 109000 -8198.2778 -8198.2778 -8279.8608 -8279.8608 315.73444 315.73444 24099.709 24099.709 322.99523 322.99523 Loop time of 380.465 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.685 hours/ns, 2.628 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 | 379.96 | 379.96 | 379.96 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074858 | 0.074858 | 0.074858 | 0.0 | 0.02 Output | 0.00015357 | 0.00015357 | 0.00015357 | 0.0 | 0.00 Modify | 0.37421 | 0.37421 | 0.37421 | 0.0 | 0.10 Other | | 0.0596 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.434822054109, Press = -1.03266059500252 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8198.2778 -8198.2778 -8279.8608 -8279.8608 315.73444 315.73444 24099.709 24099.709 322.99523 322.99523 110000 -8197.3954 -8197.3954 -8279.2938 -8279.2938 316.9551 316.9551 24121.571 24121.571 -799.78048 -799.78048 Loop time of 378.654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.182 hours/ns, 2.641 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 | 378.15 | 378.15 | 378.15 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073665 | 0.073665 | 0.073665 | 0.0 | 0.02 Output | 0.00025243 | 0.00025243 | 0.00025243 | 0.0 | 0.00 Modify | 0.36845 | 0.36845 | 0.36845 | 0.0 | 0.10 Other | | 0.05925 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.452580050083, Press = 0.0802841830786399 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8197.3954 -8197.3954 -8279.2938 -8279.2938 316.9551 316.9551 24121.571 24121.571 -799.78048 -799.78048 111000 -8203.4825 -8203.4825 -8285.1731 -8285.1731 316.1511 316.1511 24084.553 24084.553 2490.3676 2490.3676 Loop time of 382.337 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 106.205 hours/ns, 2.615 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 | 381.83 | 381.83 | 381.83 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074312 | 0.074312 | 0.074312 | 0.0 | 0.02 Output | 0.00015208 | 0.00015208 | 0.00015208 | 0.0 | 0.00 Modify | 0.3765 | 0.3765 | 0.3765 | 0.0 | 0.10 Other | | 0.05905 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437196274342, Press = -0.689252631151058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8203.4825 -8203.4825 -8285.1731 -8285.1731 316.1511 316.1511 24084.553 24084.553 2490.3676 2490.3676 112000 -8200.3973 -8200.3973 -8279.287 -8279.287 305.31148 305.31148 24175.136 24175.136 -5808.7744 -5808.7744 Loop time of 376.297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.527 hours/ns, 2.657 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 | 375.8 | 375.8 | 375.8 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073508 | 0.073508 | 0.073508 | 0.0 | 0.02 Output | 0.00015656 | 0.00015656 | 0.00015656 | 0.0 | 0.00 Modify | 0.36759 | 0.36759 | 0.36759 | 0.0 | 0.10 Other | | 0.05891 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.422422588052, Press = -0.556824621092578 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8200.3973 -8200.3973 -8279.287 -8279.287 305.31148 305.31148 24175.136 24175.136 -5808.7744 -5808.7744 113000 -8198.9069 -8198.9069 -8281.0386 -8281.0386 317.85816 317.85816 24041.473 24041.473 5820.1676 5820.1676 Loop time of 380.297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.638 hours/ns, 2.630 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 | 379.79 | 379.79 | 379.79 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074015 | 0.074015 | 0.074015 | 0.0 | 0.02 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.37071 | 0.37071 | 0.37071 | 0.0 | 0.10 Other | | 0.0591 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418568407722, Press = -0.262263379546781 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8198.9069 -8198.9069 -8281.0386 -8281.0386 317.85816 317.85816 24041.473 24041.473 5820.1676 5820.1676 114000 -8200.2304 -8200.2304 -8281.3691 -8281.3691 314.01496 314.01496 24131.774 24131.774 -1736.4493 -1736.4493 Loop time of 376.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.620 hours/ns, 2.655 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 | 376.13 | 376.13 | 376.13 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073346 | 0.073346 | 0.073346 | 0.0 | 0.02 Output | 0.00017234 | 0.00017234 | 0.00017234 | 0.0 | 0.00 Modify | 0.36665 | 0.36665 | 0.36665 | 0.0 | 0.10 Other | | 0.05864 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.439429028548, Press = -0.631135920772682 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8200.2304 -8200.2304 -8281.3691 -8281.3691 314.01496 314.01496 24131.774 24131.774 -1736.4493 -1736.4493 115000 -8197.8751 -8197.8751 -8279.1261 -8279.1261 314.44985 314.44985 24092.32 24092.32 1066.5742 1066.5742 Loop time of 383.383 on 1 procs for 1000 steps with 2000 atoms Performance: 0.225 ns/day, 106.495 hours/ns, 2.608 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 | 382.87 | 382.87 | 382.87 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074444 | 0.074444 | 0.074444 | 0.0 | 0.02 Output | 0.0001527 | 0.0001527 | 0.0001527 | 0.0 | 0.00 Modify | 0.37688 | 0.37688 | 0.37688 | 0.0 | 0.10 Other | | 0.05884 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.438442493092, Press = -0.0691975667529767 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8197.8751 -8197.8751 -8279.1261 -8279.1261 314.44985 314.44985 24092.32 24092.32 1066.5742 1066.5742 116000 -8197.1754 -8197.1754 -8280.0087 -8280.0087 320.57368 320.57368 24117.015 24117.015 -618.2255 -618.2255 Loop time of 386.936 on 1 procs for 1000 steps with 2000 atoms Performance: 0.223 ns/day, 107.482 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 | 386.42 | 386.42 | 386.42 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075281 | 0.075281 | 0.075281 | 0.0 | 0.02 Output | 0.00018481 | 0.00018481 | 0.00018481 | 0.0 | 0.00 Modify | 0.3821 | 0.3821 | 0.3821 | 0.0 | 0.10 Other | | 0.05952 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442332917745, Press = -0.635147812604977 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8197.1754 -8197.1754 -8280.0087 -8280.0087 320.57368 320.57368 24117.015 24117.015 -618.2255 -618.2255 117000 -8201.0637 -8201.0637 -8281.1397 -8281.1397 309.90265 309.90265 24113.123 24113.123 -732.20205 -732.20205 Loop time of 387.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.223 ns/day, 107.545 hours/ns, 2.583 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 | 386.65 | 386.65 | 386.65 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075722 | 0.075722 | 0.075722 | 0.0 | 0.02 Output | 0.00015249 | 0.00015249 | 0.00015249 | 0.0 | 0.00 Modify | 0.37732 | 0.37732 | 0.37732 | 0.0 | 0.10 Other | | 0.05965 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462390611837, Press = 0.334029284958675 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8201.0637 -8201.0637 -8281.1397 -8281.1397 309.90265 309.90265 24113.123 24113.123 -732.20205 -732.20205 118000 -8199.4537 -8199.4537 -8282.2542 -8282.2542 320.44639 320.44639 24102.02 24102.02 549.38297 549.38297 Loop time of 382.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 106.142 hours/ns, 2.617 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 | 381.61 | 381.61 | 381.61 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074061 | 0.074061 | 0.074061 | 0.0 | 0.02 Output | 0.00015294 | 0.00015294 | 0.00015294 | 0.0 | 0.00 Modify | 0.3684 | 0.3684 | 0.3684 | 0.0 | 0.10 Other | | 0.05814 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.470743970078, Press = -1.26710899450655 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8199.4537 -8199.4537 -8282.2542 -8282.2542 320.44639 320.44639 24102.02 24102.02 549.38297 549.38297 119000 -8201.1298 -8201.1298 -8281.6573 -8281.6573 311.64989 311.64989 24119.393 24119.393 -1015.9147 -1015.9147 Loop time of 381.5 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 105.972 hours/ns, 2.621 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 | 380.99 | 380.99 | 380.99 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074485 | 0.074485 | 0.074485 | 0.0 | 0.02 Output | 0.00015251 | 0.00015251 | 0.00015251 | 0.0 | 0.00 Modify | 0.37236 | 0.37236 | 0.37236 | 0.0 | 0.10 Other | | 0.05916 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.491072308688, Press = 0.0417772634114387 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8201.1298 -8201.1298 -8281.6573 -8281.6573 311.64989 311.64989 24119.393 24119.393 -1015.9147 -1015.9147 120000 -8198.3238 -8198.3238 -8279.1275 -8279.1275 312.71853 312.71853 24083.703 24083.703 2193.9106 2193.9106 Loop time of 378.451 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.125 hours/ns, 2.642 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 | 377.95 | 377.95 | 377.95 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073848 | 0.073848 | 0.073848 | 0.0 | 0.02 Output | 0.00015527 | 0.00015527 | 0.00015527 | 0.0 | 0.00 Modify | 0.37081 | 0.37081 | 0.37081 | 0.0 | 0.10 Other | | 0.05889 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.500953706415, Press = -0.589494480672709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8198.3238 -8198.3238 -8279.1275 -8279.1275 312.71853 312.71853 24083.703 24083.703 2193.9106 2193.9106 121000 -8200.92 -8200.92 -8281.8192 -8281.8192 313.0882 313.0882 24137.526 24137.526 -2272.4636 -2272.4636 Loop time of 376.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.590 hours/ns, 2.656 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 | 376.03 | 376.03 | 376.03 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073167 | 0.073167 | 0.073167 | 0.0 | 0.02 Output | 0.00020108 | 0.00020108 | 0.00020108 | 0.0 | 0.00 Modify | 0.3654 | 0.3654 | 0.3654 | 0.0 | 0.10 Other | | 0.05919 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.493742865213, Press = -0.274739232853977 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8200.92 -8200.92 -8281.8192 -8281.8192 313.0882 313.0882 24137.526 24137.526 -2272.4636 -2272.4636 122000 -8198.574 -8198.574 -8279.5812 -8279.5812 313.50624 313.50624 24059.378 24059.378 4350.1717 4350.1717 Loop time of 390.691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.525 hours/ns, 2.560 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 | 390.17 | 390.17 | 390.17 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07611 | 0.07611 | 0.07611 | 0.0 | 0.02 Output | 0.00020373 | 0.00020373 | 0.00020373 | 0.0 | 0.00 Modify | 0.38401 | 0.38401 | 0.38401 | 0.0 | 0.10 Other | | 0.05966 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479181895387, Press = -0.428938876189208 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8198.574 -8198.574 -8279.5812 -8279.5812 313.50624 313.50624 24059.378 24059.378 4350.1717 4350.1717 123000 -8198.9557 -8198.9557 -8280.2484 -8280.2484 314.61102 314.61102 24145.753 24145.753 -2609.5915 -2609.5915 Loop time of 382.726 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 106.313 hours/ns, 2.613 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 | 382.21 | 382.21 | 382.21 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075136 | 0.075136 | 0.075136 | 0.0 | 0.02 Output | 0.00015094 | 0.00015094 | 0.00015094 | 0.0 | 0.00 Modify | 0.37588 | 0.37588 | 0.37588 | 0.0 | 0.10 Other | | 0.06014 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459253055255, Press = -0.194633891444712 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8198.9557 -8198.9557 -8280.2484 -8280.2484 314.61102 314.61102 24145.753 24145.753 -2609.5915 -2609.5915 124000 -8201.7379 -8201.7379 -8281.717 -8281.717 309.52726 309.52726 24094.437 24094.437 1905.8329 1905.8329 Loop time of 375.271 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.242 hours/ns, 2.665 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 374.77 | 374.77 | 374.77 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074072 | 0.074072 | 0.074072 | 0.0 | 0.02 Output | 0.00015486 | 0.00015486 | 0.00015486 | 0.0 | 0.00 Modify | 0.36639 | 0.36639 | 0.36639 | 0.0 | 0.10 Other | | 0.05882 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458249791199, Press = -0.351263785920326 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8201.7379 -8201.7379 -8281.717 -8281.717 309.52726 309.52726 24094.437 24094.437 1905.8329 1905.8329 125000 -8198.5886 -8198.5886 -8278.8936 -8278.8936 310.78863 310.78863 24124.146 24124.146 -1263.1312 -1263.1312 Loop time of 374.772 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 104.103 hours/ns, 2.668 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 | 374.28 | 374.28 | 374.28 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07313 | 0.07313 | 0.07313 | 0.0 | 0.02 Output | 0.00018988 | 0.00018988 | 0.00018988 | 0.0 | 0.00 Modify | 0.36565 | 0.36565 | 0.36565 | 0.0 | 0.10 Other | | 0.05837 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.460549652712, Press = -0.328903997122526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8198.5886 -8198.5886 -8278.8936 -8278.8936 310.78863 310.78863 24124.146 24124.146 -1263.1312 -1263.1312 126000 -8201.0995 -8201.0995 -8282.9531 -8282.9531 316.78188 316.78188 24120.524 24120.524 -960.62298 -960.62298 Loop time of 380.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.814 hours/ns, 2.625 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 | 380.43 | 380.43 | 380.43 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073328 | 0.073328 | 0.073328 | 0.0 | 0.02 Output | 0.00019674 | 0.00019674 | 0.00019674 | 0.0 | 0.00 Modify | 0.36985 | 0.36985 | 0.36985 | 0.0 | 0.10 Other | | 0.05911 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45632841094, Press = -0.101924582392719 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8201.0995 -8201.0995 -8282.9531 -8282.9531 316.78188 316.78188 24120.524 24120.524 -960.62298 -960.62298 127000 -8199.0991 -8199.0991 -8279.8149 -8279.8149 312.37857 312.37857 24091.853 24091.853 1573.5603 1573.5603 Loop time of 388.896 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.027 hours/ns, 2.571 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 | 388.38 | 388.38 | 388.38 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075532 | 0.075532 | 0.075532 | 0.0 | 0.02 Output | 0.00015242 | 0.00015242 | 0.00015242 | 0.0 | 0.00 Modify | 0.38253 | 0.38253 | 0.38253 | 0.0 | 0.10 Other | | 0.05933 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.481794281923, Press = -0.865840898498794 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8199.0991 -8199.0991 -8279.8149 -8279.8149 312.37857 312.37857 24091.853 24091.853 1573.5603 1573.5603 128000 -8198.757 -8198.757 -8279.4075 -8279.4075 312.12583 312.12583 24150.053 24150.053 -3299.1745 -3299.1745 Loop time of 375.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.321 hours/ns, 2.663 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 | 375.06 | 375.06 | 375.06 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073127 | 0.073127 | 0.073127 | 0.0 | 0.02 Output | 0.00018581 | 0.00018581 | 0.00018581 | 0.0 | 0.00 Modify | 0.36493 | 0.36493 | 0.36493 | 0.0 | 0.10 Other | | 0.05883 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.478264281066, Press = 0.351537430874125 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8198.757 -8198.757 -8279.4075 -8279.4075 312.12583 312.12583 24150.053 24150.053 -3299.1745 -3299.1745 129000 -8205.245 -8205.245 -8284.2671 -8284.2671 305.82365 305.82365 24076.256 24076.256 2911.1731 2911.1731 Loop time of 377.324 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.812 hours/ns, 2.650 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 | 376.82 | 376.82 | 376.82 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073366 | 0.073366 | 0.073366 | 0.0 | 0.02 Output | 0.00015451 | 0.00015451 | 0.00015451 | 0.0 | 0.00 Modify | 0.36704 | 0.36704 | 0.36704 | 0.0 | 0.10 Other | | 0.05855 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.461295540098, Press = -0.67063753138934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8205.245 -8205.245 -8284.2671 -8284.2671 305.82365 305.82365 24076.256 24076.256 2911.1731 2911.1731 130000 -8198.7787 -8198.7787 -8280.5365 -8280.5365 316.41088 316.41088 24155.993 24155.993 -3447.3871 -3447.3871 Loop time of 377.587 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.885 hours/ns, 2.648 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 377.09 | 377.09 | 377.09 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073922 | 0.073922 | 0.073922 | 0.0 | 0.02 Output | 0.00015237 | 0.00015237 | 0.00015237 | 0.0 | 0.00 Modify | 0.36728 | 0.36728 | 0.36728 | 0.0 | 0.10 Other | | 0.05875 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.449394171474, Press = -0.146615586413184 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8198.7787 -8198.7787 -8280.5365 -8280.5365 316.41088 316.41088 24155.993 24155.993 -3447.3871 -3447.3871 131000 -8203.7871 -8203.7871 -8282.0931 -8282.0931 303.0525 303.0525 24092.368 24092.368 1486.6205 1486.6205 Loop time of 382.166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 106.157 hours/ns, 2.617 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 | 381.66 | 381.66 | 381.66 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074638 | 0.074638 | 0.074638 | 0.0 | 0.02 Output | 0.00015012 | 0.00015012 | 0.00015012 | 0.0 | 0.00 Modify | 0.37517 | 0.37517 | 0.37517 | 0.0 | 0.10 Other | | 0.05889 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425368210515, Press = -0.299564476581251 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8203.7871 -8203.7871 -8282.0931 -8282.0931 303.0525 303.0525 24092.368 24092.368 1486.6205 1486.6205 132000 -8201.0845 -8201.0845 -8283.2212 -8283.2212 317.87755 317.87755 24123.932 24123.932 -798.08071 -798.08071 Loop time of 375.669 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.353 hours/ns, 2.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 375.17 | 375.17 | 375.17 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073899 | 0.073899 | 0.073899 | 0.0 | 0.02 Output | 0.00015642 | 0.00015642 | 0.00015642 | 0.0 | 0.00 Modify | 0.36689 | 0.36689 | 0.36689 | 0.0 | 0.10 Other | | 0.05896 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420855743997, Press = -0.166230622587379 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8201.0845 -8201.0845 -8283.2212 -8283.2212 317.87755 317.87755 24123.932 24123.932 -798.08071 -798.08071 133000 -8198.7924 -8198.7924 -8279.7818 -8279.7818 313.43719 313.43719 24102.616 24102.616 849.27587 849.27587 Loop time of 369.319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.589 hours/ns, 2.708 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 | 368.83 | 368.83 | 368.83 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072492 | 0.072492 | 0.072492 | 0.0 | 0.02 Output | 0.00019445 | 0.00019445 | 0.00019445 | 0.0 | 0.00 Modify | 0.35723 | 0.35723 | 0.35723 | 0.0 | 0.10 Other | | 0.05825 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40715777825, Press = 0.123018771020482 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8198.7924 -8198.7924 -8279.7818 -8279.7818 313.43719 313.43719 24102.616 24102.616 849.27587 849.27587 134000 -8202.9194 -8202.9194 -8281.7527 -8281.7527 305.09318 305.09318 24136.638 24136.638 -2112.7353 -2112.7353 Loop time of 368.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.418 hours/ns, 2.712 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 | 368.21 | 368.21 | 368.21 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073119 | 0.073119 | 0.073119 | 0.0 | 0.02 Output | 0.00015431 | 0.00015431 | 0.00015431 | 0.0 | 0.00 Modify | 0.35952 | 0.35952 | 0.35952 | 0.0 | 0.10 Other | | 0.05849 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407791935541, Press = -0.844797290267094 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8202.9194 -8202.9194 -8281.7527 -8281.7527 305.09318 305.09318 24136.638 24136.638 -2112.7353 -2112.7353 135000 -8199.694 -8199.694 -8280.1589 -8280.1589 311.40745 311.40745 24102.775 24102.775 1058.3717 1058.3717 Loop time of 371.521 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.200 hours/ns, 2.692 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 | 371.02 | 371.02 | 371.02 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073351 | 0.073351 | 0.073351 | 0.0 | 0.02 Output | 0.00019386 | 0.00019386 | 0.00019386 | 0.0 | 0.00 Modify | 0.36319 | 0.36319 | 0.36319 | 0.0 | 0.10 Other | | 0.05899 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.386790257347, Press = 0.301865701063125 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8199.694 -8199.694 -8280.1589 -8280.1589 311.40745 311.40745 24102.775 24102.775 1058.3717 1058.3717 136000 -8202.4842 -8202.4842 -8282.24 -8282.24 308.66339 308.66339 24120.944 24120.944 -699.09396 -699.09396 Loop time of 375.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.333 hours/ns, 2.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 375.1 | 375.1 | 375.1 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074164 | 0.074164 | 0.074164 | 0.0 | 0.02 Output | 0.00015446 | 0.00015446 | 0.00015446 | 0.0 | 0.00 Modify | 0.3652 | 0.3652 | 0.3652 | 0.0 | 0.10 Other | | 0.0584 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382407902868, Press = -0.460034695302131 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8202.4842 -8202.4842 -8282.24 -8282.24 308.66339 308.66339 24120.944 24120.944 -699.09396 -699.09396 137000 -8199.7883 -8199.7883 -8281.0968 -8281.0968 314.67213 314.67213 24119.501 24119.501 -445.25594 -445.25594 Loop time of 372.423 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.451 hours/ns, 2.685 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 | 371.93 | 371.93 | 371.93 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073275 | 0.073275 | 0.073275 | 0.0 | 0.02 Output | 0.00015468 | 0.00015468 | 0.00015468 | 0.0 | 0.00 Modify | 0.36297 | 0.36297 | 0.36297 | 0.0 | 0.10 Other | | 0.05843 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.36204538576, Press = -0.149356556657638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8199.7883 -8199.7883 -8281.0968 -8281.0968 314.67213 314.67213 24119.501 24119.501 -445.25594 -445.25594 138000 -8199.9376 -8199.9376 -8279.769 -8279.769 308.95606 308.95606 24089.492 24089.492 2017.6573 2017.6573 Loop time of 371.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.129 hours/ns, 2.693 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 | 370.77 | 370.77 | 370.77 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073378 | 0.073378 | 0.073378 | 0.0 | 0.02 Output | 0.00019876 | 0.00019876 | 0.00019876 | 0.0 | 0.00 Modify | 0.36203 | 0.36203 | 0.36203 | 0.0 | 0.10 Other | | 0.0583 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372697905864, Press = -0.523235532177095 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8199.9376 -8199.9376 -8279.769 -8279.769 308.95606 308.95606 24089.492 24089.492 2017.6573 2017.6573 139000 -8199.0541 -8199.0541 -8280.3396 -8280.3396 314.58321 314.58321 24141.092 24141.092 -1891.8737 -1891.8737 Loop time of 375.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.247 hours/ns, 2.665 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 374.79 | 374.79 | 374.79 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073615 | 0.073615 | 0.073615 | 0.0 | 0.02 Output | 0.0001583 | 0.0001583 | 0.0001583 | 0.0 | 0.00 Modify | 0.36388 | 0.36388 | 0.36388 | 0.0 | 0.10 Other | | 0.05841 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378681023764, Press = 0.427791850038725 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8199.0541 -8199.0541 -8280.3396 -8280.3396 314.58321 314.58321 24141.092 24141.092 -1891.8737 -1891.8737 140000 -8202.8382 -8202.8382 -8282.6848 -8282.6848 309.01458 309.01458 24093.865 24093.865 1887.5993 1887.5993 Loop time of 371.101 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.084 hours/ns, 2.695 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 | 370.61 | 370.61 | 370.61 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072701 | 0.072701 | 0.072701 | 0.0 | 0.02 Output | 0.00018136 | 0.00018136 | 0.00018136 | 0.0 | 0.00 Modify | 0.35973 | 0.35973 | 0.35973 | 0.0 | 0.10 Other | | 0.05867 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.386284962398, Press = -0.411821116857799 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8202.8382 -8202.8382 -8282.6848 -8282.6848 309.01458 309.01458 24093.865 24093.865 1887.5993 1887.5993 141000 -8197.9032 -8197.9032 -8278.0545 -8278.0545 310.19379 310.19379 24125.234 24125.234 -1569.297 -1569.297 Loop time of 369.342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.595 hours/ns, 2.708 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 | 368.85 | 368.85 | 368.85 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072909 | 0.072909 | 0.072909 | 0.0 | 0.02 Output | 0.0001539 | 0.0001539 | 0.0001539 | 0.0 | 0.00 Modify | 0.35842 | 0.35842 | 0.35842 | 0.0 | 0.10 Other | | 0.05791 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.373710732628, Press = -0.327462183242595 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8197.9032 -8197.9032 -8278.0545 -8278.0545 310.19379 310.19379 24125.234 24125.234 -1569.297 -1569.297 142000 -8201.9463 -8201.9463 -8282.1714 -8282.1714 310.47968 310.47968 24103.593 24103.593 105.25553 105.25553 Loop time of 374.095 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 103.915 hours/ns, 2.673 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 | 373.6 | 373.6 | 373.6 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073874 | 0.073874 | 0.073874 | 0.0 | 0.02 Output | 0.0001537 | 0.0001537 | 0.0001537 | 0.0 | 0.00 Modify | 0.3645 | 0.3645 | 0.3645 | 0.0 | 0.10 Other | | 0.05898 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.369924124097, Press = -0.165258954397536 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8201.9463 -8201.9463 -8282.1714 -8282.1714 310.47968 310.47968 24103.593 24103.593 105.25553 105.25553 143000 -8196.9881 -8196.9881 -8277.1788 -8277.1788 310.34626 310.34626 24139.057 24139.057 -3149.139 -3149.139 Loop time of 371.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.091 hours/ns, 2.694 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 | 370.63 | 370.63 | 370.63 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07392 | 0.07392 | 0.07392 | 0.0 | 0.02 Output | 0.00015388 | 0.00015388 | 0.00015388 | 0.0 | 0.00 Modify | 0.36229 | 0.36229 | 0.36229 | 0.0 | 0.10 Other | | 0.05892 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.375593973981, Press = -0.0820868025895573 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8196.9881 -8196.9881 -8277.1788 -8277.1788 310.34626 310.34626 24139.057 24139.057 -3149.139 -3149.139 144000 -8200.9323 -8200.9323 -8280.291 -8280.291 307.12619 307.12619 24070.139 24070.139 2899.551 2899.551 Loop time of 376.504 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.584 hours/ns, 2.656 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 | 376.01 | 376.01 | 376.01 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073283 | 0.073283 | 0.073283 | 0.0 | 0.02 Output | 0.00020724 | 0.00020724 | 0.00020724 | 0.0 | 0.00 Modify | 0.36416 | 0.36416 | 0.36416 | 0.0 | 0.10 Other | | 0.05903 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.361547515244, Press = -0.493309812351891 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8200.9323 -8200.9323 -8280.291 -8280.291 307.12619 307.12619 24070.139 24070.139 2899.551 2899.551 145000 -8200.3663 -8200.3663 -8281.1821 -8281.1821 312.76551 312.76551 24145.058 24145.058 -2744.2458 -2744.2458 Loop time of 372.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.417 hours/ns, 2.686 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 | 371.8 | 371.8 | 371.8 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07377 | 0.07377 | 0.07377 | 0.0 | 0.02 Output | 0.0001543 | 0.0001543 | 0.0001543 | 0.0 | 0.00 Modify | 0.36411 | 0.36411 | 0.36411 | 0.0 | 0.10 Other | | 0.05875 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.354564193183, Press = -0.0571624147359632 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8200.3663 -8200.3663 -8281.1821 -8281.1821 312.76551 312.76551 24145.058 24145.058 -2744.2458 -2744.2458 146000 -8199.9935 -8199.9935 -8282.2127 -8282.2127 318.19675 318.19675 24087.069 24087.069 1912.4797 1912.4797 Loop time of 364.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.158 hours/ns, 2.746 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 | 363.69 | 363.69 | 363.69 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071243 | 0.071243 | 0.071243 | 0.0 | 0.02 Output | 0.00015531 | 0.00015531 | 0.00015531 | 0.0 | 0.00 Modify | 0.3471 | 0.3471 | 0.3471 | 0.0 | 0.10 Other | | 0.0577 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 24109.8303067409 LAMMPS calculation completed