LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5192937 3.5192937 3.5192937 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.192937 35.192937 35.192937) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.192937 35.192937 35.192937) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43587.9574278218 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17647.436 -17647.436 -17798.969 -17798.969 293.15 293.15 43587.957 43587.957 3713.3318 3713.3318 1000 -17481.752 -17481.752 -17634.746 -17634.746 295.97793 295.97793 43590.569 43590.569 598.36964 598.36964 Loop time of 28.5408 on 1 procs for 1000 steps with 4000 atoms Performance: 3.027 ns/day, 7.928 hours/ns, 35.038 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.112 | 28.112 | 28.112 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067998 | 0.067998 | 0.067998 | 0.0 | 0.24 Output | 0.00029738 | 0.00029738 | 0.00029738 | 0.0 | 0.00 Modify | 0.31008 | 0.31008 | 0.31008 | 0.0 | 1.09 Other | | 0.05049 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000.0 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17481.752 -17481.752 -17634.746 -17634.746 295.97793 295.97793 43590.569 43590.569 598.36964 598.36964 2000 -17493.524 -17493.524 -17642.139 -17642.139 287.50628 287.50628 43568.941 43568.941 1175.155 1175.155 Loop time of 28.7172 on 1 procs for 1000 steps with 4000 atoms Performance: 3.009 ns/day, 7.977 hours/ns, 34.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.292 | 28.292 | 28.292 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067357 | 0.067357 | 0.067357 | 0.0 | 0.23 Output | 0.00014117 | 0.00014117 | 0.00014117 | 0.0 | 0.00 Modify | 0.30949 | 0.30949 | 0.30949 | 0.0 | 1.08 Other | | 0.04868 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696152.0 ave 696152 max 696152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696152 Ave neighs/atom = 174.03800 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17493.524 -17493.524 -17642.139 -17642.139 287.50628 287.50628 43568.941 43568.941 1175.155 1175.155 3000 -17491.231 -17491.231 -17642.447 -17642.447 292.5379 292.5379 43590.036 43590.036 485.65047 485.65047 Loop time of 28.7244 on 1 procs for 1000 steps with 4000 atoms Performance: 3.008 ns/day, 7.979 hours/ns, 34.814 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.302 | 28.302 | 28.302 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066925 | 0.066925 | 0.066925 | 0.0 | 0.23 Output | 0.00010432 | 0.00010432 | 0.00010432 | 0.0 | 0.00 Modify | 0.30715 | 0.30715 | 0.30715 | 0.0 | 1.07 Other | | 0.04856 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696464.0 ave 696464 max 696464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696464 Ave neighs/atom = 174.11600 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17491.231 -17491.231 -17642.447 -17642.447 292.5379 292.5379 43590.036 43590.036 485.65047 485.65047 4000 -17490.09 -17490.09 -17644.666 -17644.666 299.0366 299.0366 43602.521 43602.521 -169.65851 -169.65851 Loop time of 28.9356 on 1 procs for 1000 steps with 4000 atoms Performance: 2.986 ns/day, 8.038 hours/ns, 34.560 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 | 28.504 | 28.504 | 28.504 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06848 | 0.06848 | 0.06848 | 0.0 | 0.24 Output | 0.00014826 | 0.00014826 | 0.00014826 | 0.0 | 0.00 Modify | 0.31334 | 0.31334 | 0.31334 | 0.0 | 1.08 Other | | 0.0494 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696230.0 ave 696230 max 696230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696230 Ave neighs/atom = 174.05750 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17490.09 -17490.09 -17644.666 -17644.666 299.0366 299.0366 43602.521 43602.521 -169.65851 -169.65851 5000 -17492.758 -17492.758 -17637.407 -17637.407 279.83352 279.83352 43644.881 43644.881 -1842.7512 -1842.7512 Loop time of 28.4886 on 1 procs for 1000 steps with 4000 atoms Performance: 3.033 ns/day, 7.913 hours/ns, 35.102 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.07 | 28.07 | 28.07 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066798 | 0.066798 | 0.066798 | 0.0 | 0.23 Output | 0.00010101 | 0.00010101 | 0.00010101 | 0.0 | 0.00 Modify | 0.30394 | 0.30394 | 0.30394 | 0.0 | 1.07 Other | | 0.04778 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695570.0 ave 695570 max 695570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695570 Ave neighs/atom = 173.89250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817841048005, Press = -402.194831653593 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17492.758 -17492.758 -17637.407 -17637.407 279.83352 279.83352 43644.881 43644.881 -1842.7512 -1842.7512 6000 -17488.256 -17488.256 -17642.888 -17642.888 299.14757 299.14757 43652.976 43652.976 -1890.0339 -1890.0339 Loop time of 29.096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.969 ns/day, 8.082 hours/ns, 34.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.653 | 28.653 | 28.653 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068368 | 0.068368 | 0.068368 | 0.0 | 0.23 Output | 7.5017e-05 | 7.5017e-05 | 7.5017e-05 | 0.0 | 0.00 Modify | 0.32534 | 0.32534 | 0.32534 | 0.0 | 1.12 Other | | 0.04956 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695420.0 ave 695420 max 695420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695420 Ave neighs/atom = 173.85500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84807378719, Press = 37.2338819934955 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17488.256 -17488.256 -17642.888 -17642.888 299.14757 299.14757 43652.976 43652.976 -1890.0339 -1890.0339 7000 -17492.824 -17492.824 -17651.426 -17651.426 306.8274 306.8274 43594.115 43594.115 572.75884 572.75884 Loop time of 28.1663 on 1 procs for 1000 steps with 4000 atoms Performance: 3.067 ns/day, 7.824 hours/ns, 35.503 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 | 27.747 | 27.747 | 27.747 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065212 | 0.065212 | 0.065212 | 0.0 | 0.23 Output | 0.00010752 | 0.00010752 | 0.00010752 | 0.0 | 0.00 Modify | 0.30495 | 0.30495 | 0.30495 | 0.0 | 1.08 Other | | 0.0491 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695390.0 ave 695390 max 695390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695390 Ave neighs/atom = 173.84750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.992604667029, Press = 15.1945170060795 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17492.824 -17492.824 -17651.426 -17651.426 306.8274 306.8274 43594.115 43594.115 572.75884 572.75884 8000 -17491.087 -17491.087 -17644.471 -17644.471 296.73105 296.73105 43584.494 43584.494 740.32738 740.32738 Loop time of 28.5325 on 1 procs for 1000 steps with 4000 atoms Performance: 3.028 ns/day, 7.926 hours/ns, 35.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.11 | 28.11 | 28.11 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065903 | 0.065903 | 0.065903 | 0.0 | 0.23 Output | 7.6954e-05 | 7.6954e-05 | 7.6954e-05 | 0.0 | 0.00 Modify | 0.30847 | 0.30847 | 0.30847 | 0.0 | 1.08 Other | | 0.04785 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697650.0 ave 697650 max 697650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697650 Ave neighs/atom = 174.41250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824669942151, Press = -1.92993830081269 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17491.087 -17491.087 -17644.471 -17644.471 296.73105 296.73105 43584.494 43584.494 740.32738 740.32738 9000 -17489.274 -17489.274 -17641.51 -17641.51 294.5109 294.5109 43583.347 43583.347 658.96474 658.96474 Loop time of 28.604 on 1 procs for 1000 steps with 4000 atoms Performance: 3.021 ns/day, 7.946 hours/ns, 34.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.175 | 28.175 | 28.175 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066911 | 0.066911 | 0.066911 | 0.0 | 0.23 Output | 8.3198e-05 | 8.3198e-05 | 8.3198e-05 | 0.0 | 0.00 Modify | 0.31378 | 0.31378 | 0.31378 | 0.0 | 1.10 Other | | 0.04817 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696386.0 ave 696386 max 696386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696386 Ave neighs/atom = 174.09650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.825621670777, Press = -2.91535741173564 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17489.274 -17489.274 -17641.51 -17641.51 294.5109 294.5109 43583.347 43583.347 658.96474 658.96474 10000 -17489.43 -17489.43 -17644.438 -17644.438 299.87259 299.87259 43585.012 43585.012 743.38218 743.38218 Loop time of 28.7795 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.994 hours/ns, 34.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.347 | 28.347 | 28.347 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067442 | 0.067442 | 0.067442 | 0.0 | 0.23 Output | 0.00010314 | 0.00010314 | 0.00010314 | 0.0 | 0.00 Modify | 0.31721 | 0.31721 | 0.31721 | 0.0 | 1.10 Other | | 0.04822 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696730.0 ave 696730 max 696730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696730 Ave neighs/atom = 174.18250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.702917175271, Press = -5.77207138703167 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17489.43 -17489.43 -17644.438 -17644.438 299.87259 299.87259 43585.012 43585.012 743.38218 743.38218 11000 -17499.708 -17499.708 -17645.4 -17645.4 281.85208 281.85208 43613.289 43613.289 -446.7979 -446.7979 Loop time of 28.6485 on 1 procs for 1000 steps with 4000 atoms Performance: 3.016 ns/day, 7.958 hours/ns, 34.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.219 | 28.219 | 28.219 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066962 | 0.066962 | 0.066962 | 0.0 | 0.23 Output | 0.00010856 | 0.00010856 | 0.00010856 | 0.0 | 0.00 Modify | 0.31494 | 0.31494 | 0.31494 | 0.0 | 1.10 Other | | 0.0479 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696594.0 ave 696594 max 696594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696594 Ave neighs/atom = 174.14850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.6400116382, Press = -9.61307272526775 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17499.708 -17499.708 -17645.4 -17645.4 281.85208 281.85208 43613.289 43613.289 -446.7979 -446.7979 12000 -17489.4 -17489.4 -17644.283 -17644.283 299.63211 299.63211 43658.133 43658.133 -2102.889 -2102.889 Loop time of 28.7768 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.994 hours/ns, 34.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.345 | 28.345 | 28.345 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066262 | 0.066262 | 0.066262 | 0.0 | 0.23 Output | 9.9604e-05 | 9.9604e-05 | 9.9604e-05 | 0.0 | 0.00 Modify | 0.31662 | 0.31662 | 0.31662 | 0.0 | 1.10 Other | | 0.04831 | | | 0.17 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696162.0 ave 696162 max 696162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696162 Ave neighs/atom = 174.04050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.472676788784, Press = -3.33810635567596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17489.4 -17489.4 -17644.283 -17644.283 299.63211 299.63211 43658.133 43658.133 -2102.889 -2102.889 13000 -17494.963 -17494.963 -17645.207 -17645.207 290.65833 290.65833 43636.429 43636.429 -1304.7985 -1304.7985 Loop time of 28.5287 on 1 procs for 1000 steps with 4000 atoms Performance: 3.029 ns/day, 7.925 hours/ns, 35.052 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.104 | 28.104 | 28.104 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065432 | 0.065432 | 0.065432 | 0.0 | 0.23 Output | 9.6837e-05 | 9.6837e-05 | 9.6837e-05 | 0.0 | 0.00 Modify | 0.31337 | 0.31337 | 0.31337 | 0.0 | 1.10 Other | | 0.04628 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695622.0 ave 695622 max 695622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695622 Ave neighs/atom = 173.90550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.426718420913, Press = 2.10550865933503 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17494.963 -17494.963 -17645.207 -17645.207 290.65833 290.65833 43636.429 43636.429 -1304.7985 -1304.7985 14000 -17491.373 -17491.373 -17643.415 -17643.415 294.1361 294.1361 43592.28 43592.28 399.91705 399.91705 Loop time of 27.6467 on 1 procs for 1000 steps with 4000 atoms Performance: 3.125 ns/day, 7.680 hours/ns, 36.171 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.245 | 27.245 | 27.245 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062553 | 0.062553 | 0.062553 | 0.0 | 0.23 Output | 7.5868e-05 | 7.5868e-05 | 7.5868e-05 | 0.0 | 0.00 Modify | 0.29544 | 0.29544 | 0.29544 | 0.0 | 1.07 Other | | 0.04363 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695850.0 ave 695850 max 695850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695850 Ave neighs/atom = 173.96250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.439654631757, Press = 2.93087381679478 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17491.373 -17491.373 -17643.415 -17643.415 294.1361 294.1361 43592.28 43592.28 399.91705 399.91705 15000 -17492.051 -17492.051 -17639.735 -17639.735 285.70374 285.70374 43595.766 43595.766 71.392221 71.392221 Loop time of 27.5485 on 1 procs for 1000 steps with 4000 atoms Performance: 3.136 ns/day, 7.652 hours/ns, 36.300 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.149 | 27.149 | 27.149 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062423 | 0.062423 | 0.062423 | 0.0 | 0.23 Output | 9.7751e-05 | 9.7751e-05 | 9.7751e-05 | 0.0 | 0.00 Modify | 0.29292 | 0.29292 | 0.29292 | 0.0 | 1.06 Other | | 0.04362 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696756.0 ave 696756 max 696756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696756 Ave neighs/atom = 174.18900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.487364480051, Press = -1.23660817859279 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17492.051 -17492.051 -17639.735 -17639.735 285.70374 285.70374 43595.766 43595.766 71.392221 71.392221 16000 -17494.779 -17494.779 -17648.548 -17648.548 297.47612 297.47612 43596.154 43596.154 338.65401 338.65401 Loop time of 28.1519 on 1 procs for 1000 steps with 4000 atoms Performance: 3.069 ns/day, 7.820 hours/ns, 35.522 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 | 27.734 | 27.734 | 27.734 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064729 | 0.064729 | 0.064729 | 0.0 | 0.23 Output | 0.00010116 | 0.00010116 | 0.00010116 | 0.0 | 0.00 Modify | 0.30784 | 0.30784 | 0.30784 | 0.0 | 1.09 Other | | 0.04554 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696002.0 ave 696002 max 696002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696002 Ave neighs/atom = 174.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.630119826907, Press = -1.69986697787894 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17494.779 -17494.779 -17648.548 -17648.548 297.47612 297.47612 43596.154 43596.154 338.65401 338.65401 17000 -17490.221 -17490.221 -17642.582 -17642.582 294.75259 294.75259 43610.189 43610.189 -176.95681 -176.95681 Loop time of 27.9523 on 1 procs for 1000 steps with 4000 atoms Performance: 3.091 ns/day, 7.765 hours/ns, 35.775 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.54 | 27.54 | 27.54 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064092 | 0.064092 | 0.064092 | 0.0 | 0.23 Output | 7.4135e-05 | 7.4135e-05 | 7.4135e-05 | 0.0 | 0.00 Modify | 0.30323 | 0.30323 | 0.30323 | 0.0 | 1.08 Other | | 0.04499 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697460.0 ave 697460 max 697460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697460 Ave neighs/atom = 174.36500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.52565790426, Press = -1.69735850891827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17490.221 -17490.221 -17642.582 -17642.582 294.75259 294.75259 43610.189 43610.189 -176.95681 -176.95681 18000 -17492.059 -17492.059 -17641.831 -17641.831 289.74501 289.74501 43634.428 43634.428 -1361.4251 -1361.4251 Loop time of 28.0604 on 1 procs for 1000 steps with 4000 atoms Performance: 3.079 ns/day, 7.795 hours/ns, 35.637 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.646 | 27.646 | 27.646 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06432 | 0.06432 | 0.06432 | 0.0 | 0.23 Output | 0.00010505 | 0.00010505 | 0.00010505 | 0.0 | 0.00 Modify | 0.30541 | 0.30541 | 0.30541 | 0.0 | 1.09 Other | | 0.04497 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696644.0 ave 696644 max 696644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696644 Ave neighs/atom = 174.16100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.640563683171, Press = -1.49369172590205 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17492.059 -17492.059 -17641.831 -17641.831 289.74501 289.74501 43634.428 43634.428 -1361.4251 -1361.4251 19000 -17493.094 -17493.094 -17643.39 -17643.39 290.75819 290.75819 43603.284 43603.284 -150.81962 -150.81962 Loop time of 27.9646 on 1 procs for 1000 steps with 4000 atoms Performance: 3.090 ns/day, 7.768 hours/ns, 35.760 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.553 | 27.553 | 27.553 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064021 | 0.064021 | 0.064021 | 0.0 | 0.23 Output | 7.521e-05 | 7.521e-05 | 7.521e-05 | 0.0 | 0.00 Modify | 0.303 | 0.303 | 0.303 | 0.0 | 1.08 Other | | 0.04473 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696142.0 ave 696142 max 696142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696142 Ave neighs/atom = 174.03550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.678860086733, Press = 2.45307469270843 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17493.094 -17493.094 -17643.39 -17643.39 290.75819 290.75819 43603.284 43603.284 -150.81962 -150.81962 20000 -17490.284 -17490.284 -17642.817 -17642.817 295.08401 295.08401 43562.296 43562.296 1588.7621 1588.7621 Loop time of 28.1283 on 1 procs for 1000 steps with 4000 atoms Performance: 3.072 ns/day, 7.813 hours/ns, 35.551 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.71 | 27.71 | 27.71 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064561 | 0.064561 | 0.064561 | 0.0 | 0.23 Output | 0.00010711 | 0.00010711 | 0.00010711 | 0.0 | 0.00 Modify | 0.30701 | 0.30701 | 0.30701 | 0.0 | 1.09 Other | | 0.04618 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696384.0 ave 696384 max 696384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696384 Ave neighs/atom = 174.09600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.663552383241, Press = 0.920256126137596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17490.284 -17490.284 -17642.817 -17642.817 295.08401 295.08401 43562.296 43562.296 1588.7621 1588.7621 21000 -17491.832 -17491.832 -17642.697 -17642.697 291.85838 291.85838 43549.533 43549.533 1904.8592 1904.8592 Loop time of 27.7965 on 1 procs for 1000 steps with 4000 atoms Performance: 3.108 ns/day, 7.721 hours/ns, 35.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.389 | 27.389 | 27.389 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063169 | 0.063169 | 0.063169 | 0.0 | 0.23 Output | 7.4917e-05 | 7.4917e-05 | 7.4917e-05 | 0.0 | 0.00 Modify | 0.30016 | 0.30016 | 0.30016 | 0.0 | 1.08 Other | | 0.04419 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696764.0 ave 696764 max 696764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696764 Ave neighs/atom = 174.19100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.73838285657, Press = -2.39912343720066 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17491.832 -17491.832 -17642.697 -17642.697 291.85838 291.85838 43549.533 43549.533 1904.8592 1904.8592 22000 -17493.332 -17493.332 -17644.096 -17644.096 291.66416 291.66416 43605.47 43605.47 -113.351 -113.351 Loop time of 27.8994 on 1 procs for 1000 steps with 4000 atoms Performance: 3.097 ns/day, 7.750 hours/ns, 35.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.487 | 27.487 | 27.487 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063764 | 0.063764 | 0.063764 | 0.0 | 0.23 Output | 0.00010664 | 0.00010664 | 0.00010664 | 0.0 | 0.00 Modify | 0.30307 | 0.30307 | 0.30307 | 0.0 | 1.09 Other | | 0.04503 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697022.0 ave 697022 max 697022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697022 Ave neighs/atom = 174.25550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.624438847477, Press = -3.29002381478959 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17493.332 -17493.332 -17644.096 -17644.096 291.66416 291.66416 43605.47 43605.47 -113.351 -113.351 23000 -17492.592 -17492.592 -17644.931 -17644.931 294.71032 294.71032 43623.05 43623.05 -783.05073 -783.05073 Loop time of 28.118 on 1 procs for 1000 steps with 4000 atoms Performance: 3.073 ns/day, 7.811 hours/ns, 35.564 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.693 | 27.693 | 27.693 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066607 | 0.066607 | 0.066607 | 0.0 | 0.24 Output | 0.00010428 | 0.00010428 | 0.00010428 | 0.0 | 0.00 Modify | 0.30767 | 0.30767 | 0.30767 | 0.0 | 1.09 Other | | 0.0509 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696182.0 ave 696182 max 696182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696182 Ave neighs/atom = 174.04550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.627888611737, Press = -1.28534167223497 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17492.592 -17492.592 -17644.931 -17644.931 294.71032 294.71032 43623.05 43623.05 -783.05073 -783.05073 24000 -17489.67 -17489.67 -17639.144 -17639.144 289.16698 289.16698 43616.615 43616.615 -641.68629 -641.68629 Loop time of 28.4187 on 1 procs for 1000 steps with 4000 atoms Performance: 3.040 ns/day, 7.894 hours/ns, 35.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.979 | 27.979 | 27.979 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068751 | 0.068751 | 0.068751 | 0.0 | 0.24 Output | 0.00012039 | 0.00012039 | 0.00012039 | 0.0 | 0.00 Modify | 0.31983 | 0.31983 | 0.31983 | 0.0 | 1.13 Other | | 0.05134 | | | 0.18 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696156.0 ave 696156 max 696156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696156 Ave neighs/atom = 174.03900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.689967133988, Press = -0.170509979373852 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17489.67 -17489.67 -17639.144 -17639.144 289.16698 289.16698 43616.615 43616.615 -641.68629 -641.68629 25000 -17491.147 -17491.147 -17641.797 -17641.797 291.44258 291.44258 43602.335 43602.335 -69.111243 -69.111243 Loop time of 27.7562 on 1 procs for 1000 steps with 4000 atoms Performance: 3.113 ns/day, 7.710 hours/ns, 36.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.35 | 27.35 | 27.35 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06295 | 0.06295 | 0.06295 | 0.0 | 0.23 Output | 0.00010375 | 0.00010375 | 0.00010375 | 0.0 | 0.00 Modify | 0.29859 | 0.29859 | 0.29859 | 0.0 | 1.08 Other | | 0.04463 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695524.0 ave 695524 max 695524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695524 Ave neighs/atom = 173.88100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.705211362964, Press = -0.55200827640918 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17491.147 -17491.147 -17641.797 -17641.797 291.44258 291.44258 43602.335 43602.335 -69.111243 -69.111243 26000 -17495.873 -17495.873 -17645.816 -17645.816 290.07428 290.07428 43590.159 43590.159 278.94633 278.94633 Loop time of 26.8876 on 1 procs for 1000 steps with 4000 atoms Performance: 3.213 ns/day, 7.469 hours/ns, 37.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.511 | 26.511 | 26.511 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059721 | 0.059721 | 0.059721 | 0.0 | 0.22 Output | 7.1283e-05 | 7.1283e-05 | 7.1283e-05 | 0.0 | 0.00 Modify | 0.27488 | 0.27488 | 0.27488 | 0.0 | 1.02 Other | | 0.04144 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696430.0 ave 696430 max 696430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696430 Ave neighs/atom = 174.10750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.679754844623, Press = -0.715530654576943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17495.873 -17495.873 -17645.816 -17645.816 290.07428 290.07428 43590.159 43590.159 278.94633 278.94633 27000 -17486.36 -17486.36 -17642.816 -17642.816 302.67295 302.67295 43600.902 43600.902 135.29152 135.29152 Loop time of 27.1854 on 1 procs for 1000 steps with 4000 atoms Performance: 3.178 ns/day, 7.551 hours/ns, 36.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.799 | 26.799 | 26.799 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061024 | 0.061024 | 0.061024 | 0.0 | 0.22 Output | 0.00010242 | 0.00010242 | 0.00010242 | 0.0 | 0.00 Modify | 0.28391 | 0.28391 | 0.28391 | 0.0 | 1.04 Other | | 0.04151 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696618.0 ave 696618 max 696618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696618 Ave neighs/atom = 174.15450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.674233052676, Press = -1.2131517666843 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17486.36 -17486.36 -17642.816 -17642.816 302.67295 302.67295 43600.902 43600.902 135.29152 135.29152 28000 -17492.689 -17492.689 -17641.07 -17641.07 287.05296 287.05296 43601.665 43601.665 -9.0274309 -9.0274309 Loop time of 27.228 on 1 procs for 1000 steps with 4000 atoms Performance: 3.173 ns/day, 7.563 hours/ns, 36.727 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.839 | 26.839 | 26.839 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061608 | 0.061608 | 0.061608 | 0.0 | 0.23 Output | 0.00010985 | 0.00010985 | 0.00010985 | 0.0 | 0.00 Modify | 0.28602 | 0.28602 | 0.28602 | 0.0 | 1.05 Other | | 0.04174 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696412.0 ave 696412 max 696412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696412 Ave neighs/atom = 174.10300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.735675356225, Press = -1.26740241661199 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17492.689 -17492.689 -17641.07 -17641.07 287.05296 287.05296 43601.665 43601.665 -9.0274309 -9.0274309 29000 -17489.994 -17489.994 -17641.534 -17641.534 293.16554 293.16554 43625.478 43625.478 -825.51134 -825.51134 Loop time of 27.3484 on 1 procs for 1000 steps with 4000 atoms Performance: 3.159 ns/day, 7.597 hours/ns, 36.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.953 | 26.953 | 26.953 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062059 | 0.062059 | 0.062059 | 0.0 | 0.23 Output | 0.00010145 | 0.00010145 | 0.00010145 | 0.0 | 0.00 Modify | 0.29033 | 0.29033 | 0.29033 | 0.0 | 1.06 Other | | 0.0425 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696016.0 ave 696016 max 696016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696016 Ave neighs/atom = 174.00400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802591391554, Press = -1.40166702288432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17489.994 -17489.994 -17641.534 -17641.534 293.16554 293.16554 43625.478 43625.478 -825.51134 -825.51134 30000 -17495.332 -17495.332 -17646.801 -17646.801 293.02608 293.02608 43614.72 43614.72 -503.35353 -503.35353 Loop time of 27.3231 on 1 procs for 1000 steps with 4000 atoms Performance: 3.162 ns/day, 7.590 hours/ns, 36.599 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.932 | 26.932 | 26.932 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061684 | 0.061684 | 0.061684 | 0.0 | 0.23 Output | 6.9913e-05 | 6.9913e-05 | 6.9913e-05 | 0.0 | 0.00 Modify | 0.28762 | 0.28762 | 0.28762 | 0.0 | 1.05 Other | | 0.04203 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695860.0 ave 695860 max 695860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695860 Ave neighs/atom = 173.96500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.76288185128, Press = 0.476663390393686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17495.332 -17495.332 -17646.801 -17646.801 293.02608 293.02608 43614.72 43614.72 -503.35353 -503.35353 31000 -17492.011 -17492.011 -17641.59 -17641.59 289.37153 289.37153 43570.552 43570.552 1218.6711 1218.6711 Loop time of 27.174 on 1 procs for 1000 steps with 4000 atoms Performance: 3.180 ns/day, 7.548 hours/ns, 36.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.787 | 26.787 | 26.787 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061298 | 0.061298 | 0.061298 | 0.0 | 0.23 Output | 0.00010388 | 0.00010388 | 0.00010388 | 0.0 | 0.00 Modify | 0.28392 | 0.28392 | 0.28392 | 0.0 | 1.04 Other | | 0.0415 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696638.0 ave 696638 max 696638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696638 Ave neighs/atom = 174.15950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.814182417852, Press = 0.735633950752505 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17492.011 -17492.011 -17641.59 -17641.59 289.37153 289.37153 43570.552 43570.552 1218.6711 1218.6711 32000 -17486.236 -17486.236 -17640.063 -17640.063 297.58864 297.58864 43549.064 43549.064 1943.6237 1943.6237 Loop time of 27.4375 on 1 procs for 1000 steps with 4000 atoms Performance: 3.149 ns/day, 7.622 hours/ns, 36.446 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.042 | 27.042 | 27.042 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061787 | 0.061787 | 0.061787 | 0.0 | 0.23 Output | 0.00010261 | 0.00010261 | 0.00010261 | 0.0 | 0.00 Modify | 0.29064 | 0.29064 | 0.29064 | 0.0 | 1.06 Other | | 0.04261 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696560.0 ave 696560 max 696560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696560 Ave neighs/atom = 174.14000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860588416379, Press = -1.71252534695173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17486.236 -17486.236 -17640.063 -17640.063 297.58864 297.58864 43549.064 43549.064 1943.6237 1943.6237 33000 -17492.142 -17492.142 -17644.939 -17644.939 295.59644 295.59644 43607.033 43607.033 -166.63616 -166.63616 Loop time of 27.1495 on 1 procs for 1000 steps with 4000 atoms Performance: 3.182 ns/day, 7.542 hours/ns, 36.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.761 | 26.761 | 26.761 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061091 | 0.061091 | 0.061091 | 0.0 | 0.23 Output | 0.00010556 | 0.00010556 | 0.00010556 | 0.0 | 0.00 Modify | 0.28512 | 0.28512 | 0.28512 | 0.0 | 1.05 Other | | 0.0425 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696634.0 ave 696634 max 696634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696634 Ave neighs/atom = 174.15850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901487896935, Press = -2.8822700094962 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17492.142 -17492.142 -17644.939 -17644.939 295.59644 295.59644 43607.033 43607.033 -166.63616 -166.63616 34000 -17492.233 -17492.233 -17646.982 -17646.982 299.37283 299.37283 43630.271 43630.271 -988.40982 -988.40982 Loop time of 26.938 on 1 procs for 1000 steps with 4000 atoms Performance: 3.207 ns/day, 7.483 hours/ns, 37.122 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.56 | 26.56 | 26.56 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060011 | 0.060011 | 0.060011 | 0.0 | 0.22 Output | 0.0001003 | 0.0001003 | 0.0001003 | 0.0 | 0.00 Modify | 0.2774 | 0.2774 | 0.2774 | 0.0 | 1.03 Other | | 0.04078 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696246.0 ave 696246 max 696246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696246 Ave neighs/atom = 174.06150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918429502997, Press = -1.08745537204543 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17492.233 -17492.233 -17646.982 -17646.982 299.37283 299.37283 43630.271 43630.271 -988.40982 -988.40982 35000 -17491.867 -17491.867 -17642.111 -17642.111 290.65866 290.65866 43608.808 43608.808 -178.71261 -178.71261 Loop time of 27.3184 on 1 procs for 1000 steps with 4000 atoms Performance: 3.163 ns/day, 7.588 hours/ns, 36.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.928 | 26.928 | 26.928 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06131 | 0.06131 | 0.06131 | 0.0 | 0.22 Output | 0.00010459 | 0.00010459 | 0.00010459 | 0.0 | 0.00 Modify | 0.28743 | 0.28743 | 0.28743 | 0.0 | 1.05 Other | | 0.04146 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696764.0 ave 696764 max 696764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696764 Ave neighs/atom = 174.19100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.942194052165, Press = -0.260523698590201 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17491.867 -17491.867 -17642.111 -17642.111 290.65866 290.65866 43608.808 43608.808 -178.71261 -178.71261 36000 -17492.886 -17492.886 -17644.33 -17644.33 292.97819 292.97819 43594.789 43594.789 348.16489 348.16489 Loop time of 27.2641 on 1 procs for 1000 steps with 4000 atoms Performance: 3.169 ns/day, 7.573 hours/ns, 36.678 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.874 | 26.874 | 26.874 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061373 | 0.061373 | 0.061373 | 0.0 | 0.23 Output | 0.00010645 | 0.00010645 | 0.00010645 | 0.0 | 0.00 Modify | 0.28675 | 0.28675 | 0.28675 | 0.0 | 1.05 Other | | 0.04165 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696036.0 ave 696036 max 696036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696036 Ave neighs/atom = 174.00900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931362131233, Press = -0.0966994770183895 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17492.886 -17492.886 -17644.33 -17644.33 292.97819 292.97819 43594.789 43594.789 348.16489 348.16489 37000 -17489.849 -17489.849 -17642.285 -17642.285 294.89862 294.89862 43553 43553 1964.8826 1964.8826 Loop time of 27.7283 on 1 procs for 1000 steps with 4000 atoms Performance: 3.116 ns/day, 7.702 hours/ns, 36.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.324 | 27.324 | 27.324 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062901 | 0.062901 | 0.062901 | 0.0 | 0.23 Output | 0.0001032 | 0.0001032 | 0.0001032 | 0.0 | 0.00 Modify | 0.29713 | 0.29713 | 0.29713 | 0.0 | 1.07 Other | | 0.04379 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696832.0 ave 696832 max 696832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696832 Ave neighs/atom = 174.20800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899827564542, Press = -0.229790451154792 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17489.849 -17489.849 -17642.285 -17642.285 294.89862 294.89862 43553 43553 1964.8826 1964.8826 38000 -17491.279 -17491.279 -17642.383 -17642.383 292.32159 292.32159 43564.679 43564.679 1469.6001 1469.6001 Loop time of 27.8143 on 1 procs for 1000 steps with 4000 atoms Performance: 3.106 ns/day, 7.726 hours/ns, 35.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.407 | 27.407 | 27.407 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063281 | 0.063281 | 0.063281 | 0.0 | 0.23 Output | 0.00010258 | 0.00010258 | 0.00010258 | 0.0 | 0.00 Modify | 0.29904 | 0.29904 | 0.29904 | 0.0 | 1.08 Other | | 0.04467 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696638.0 ave 696638 max 696638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696638 Ave neighs/atom = 174.15950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877481812951, Press = -2.42933860316379 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17491.279 -17491.279 -17642.383 -17642.383 292.32159 292.32159 43564.679 43564.679 1469.6001 1469.6001 39000 -17489.434 -17489.434 -17641.073 -17641.073 293.35705 293.35705 43635.532 43635.532 -1265.8501 -1265.8501 Loop time of 27.4036 on 1 procs for 1000 steps with 4000 atoms Performance: 3.153 ns/day, 7.612 hours/ns, 36.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.011 | 27.011 | 27.011 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061676 | 0.061676 | 0.061676 | 0.0 | 0.23 Output | 0.00010239 | 0.00010239 | 0.00010239 | 0.0 | 0.00 Modify | 0.28855 | 0.28855 | 0.28855 | 0.0 | 1.05 Other | | 0.04224 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696440.0 ave 696440 max 696440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696440 Ave neighs/atom = 174.11000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.93974815048, Press = -2.04701773147485 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17489.434 -17489.434 -17641.073 -17641.073 293.35705 293.35705 43635.532 43635.532 -1265.8501 -1265.8501 40000 -17489.284 -17489.284 -17639.873 -17639.873 291.32478 291.32478 43643.531 43643.531 -1674.9673 -1674.9673 Loop time of 27.1062 on 1 procs for 1000 steps with 4000 atoms Performance: 3.187 ns/day, 7.529 hours/ns, 36.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.727 | 26.727 | 26.727 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060525 | 0.060525 | 0.060525 | 0.0 | 0.22 Output | 0.0001022 | 0.0001022 | 0.0001022 | 0.0 | 0.00 Modify | 0.27836 | 0.27836 | 0.27836 | 0.0 | 1.03 Other | | 0.04031 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696078.0 ave 696078 max 696078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696078 Ave neighs/atom = 174.01950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.966377581854, Press = -0.222536289509676 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17489.284 -17489.284 -17639.873 -17639.873 291.32478 291.32478 43643.531 43643.531 -1674.9673 -1674.9673 41000 -17493.78 -17493.78 -17641.737 -17641.737 286.23385 286.23385 43599.148 43599.148 139.66338 139.66338 Loop time of 27.1395 on 1 procs for 1000 steps with 4000 atoms Performance: 3.184 ns/day, 7.539 hours/ns, 36.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.759 | 26.759 | 26.759 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061382 | 0.061382 | 0.061382 | 0.0 | 0.23 Output | 0.00022784 | 0.00022784 | 0.00022784 | 0.0 | 0.00 Modify | 0.27925 | 0.27925 | 0.27925 | 0.0 | 1.03 Other | | 0.03947 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695456.0 ave 695456 max 695456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695456 Ave neighs/atom = 173.86400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.01363737022, Press = 0.455370735347666 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17493.78 -17493.78 -17641.737 -17641.737 286.23385 286.23385 43599.148 43599.148 139.66338 139.66338 42000 -17490.345 -17490.345 -17644.413 -17644.413 298.05507 298.05507 43578.445 43578.445 984.2802 984.2802 Loop time of 27.561 on 1 procs for 1000 steps with 4000 atoms Performance: 3.135 ns/day, 7.656 hours/ns, 36.283 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 | 27.161 | 27.161 | 27.161 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062611 | 0.062611 | 0.062611 | 0.0 | 0.23 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.00 Modify | 0.29391 | 0.29391 | 0.29391 | 0.0 | 1.07 Other | | 0.04384 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696328.0 ave 696328 max 696328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696328 Ave neighs/atom = 174.08200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.017095832671, Press = -0.389808836417057 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17490.345 -17490.345 -17644.413 -17644.413 298.05507 298.05507 43578.445 43578.445 984.2802 984.2802 43000 -17492.492 -17492.492 -17643.129 -17643.129 291.41735 291.41735 43595.648 43595.648 289.46986 289.46986 Loop time of 27.2876 on 1 procs for 1000 steps with 4000 atoms Performance: 3.166 ns/day, 7.580 hours/ns, 36.647 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.899 | 26.899 | 26.899 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061411 | 0.061411 | 0.061411 | 0.0 | 0.23 Output | 0.00010563 | 0.00010563 | 0.00010563 | 0.0 | 0.00 Modify | 0.285 | 0.285 | 0.285 | 0.0 | 1.04 Other | | 0.04176 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696720.0 ave 696720 max 696720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696720 Ave neighs/atom = 174.18000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.009865725126, Press = -0.468930647602268 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17492.492 -17492.492 -17643.129 -17643.129 291.41735 291.41735 43595.648 43595.648 289.46986 289.46986 44000 -17489.289 -17489.289 -17641.271 -17641.271 294.01869 294.01869 43598.153 43598.153 122.02634 122.02634 Loop time of 27.7613 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.711 hours/ns, 36.021 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.354 | 27.354 | 27.354 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063454 | 0.063454 | 0.063454 | 0.0 | 0.23 Output | 0.00010284 | 0.00010284 | 0.00010284 | 0.0 | 0.00 Modify | 0.299 | 0.299 | 0.299 | 0.0 | 1.08 Other | | 0.04464 | | | 0.16 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696636.0 ave 696636 max 696636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696636 Ave neighs/atom = 174.15900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.01269826244, Press = -0.520037954017966 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perper kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17532.884 -17532.884 -17663.526 -17663.526 252.73467 252.73467 43571.057 43571.057 625.92797 625.92797 45000 -17534.885 -17534.885 -17666.296 -17666.296 254.22384 254.22384 43627.795 43627.795 -1455.3012 -1455.3012 Loop time of 27.052 on 1 procs for 1000 steps with 4000 atoms Performance: 3.194 ns/day, 7.514 hours/ns, 36.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.68 | 26.68 | 26.68 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059865 | 0.059865 | 0.059865 | 0.0 | 0.22 Output | 7.3896e-05 | 7.3896e-05 | 7.3896e-05 | 0.0 | 0.00 Modify | 0.27403 | 0.27403 | 0.27403 | 0.0 | 1.01 Other | | 0.03807 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698226.0 ave 698226 max 698226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698226 Ave neighs/atom = 174.55650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376365688321, Press = -0.792916734136524 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17534.885 -17534.885 -17666.296 -17666.296 254.22384 254.22384 43627.795 43627.795 -1455.3012 -1455.3012 46000 -17532.344 -17532.344 -17664.087 -17664.087 254.8651 254.8651 43595.466 43595.466 -214.37063 -214.37063 Loop time of 27.1206 on 1 procs for 1000 steps with 4000 atoms Performance: 3.186 ns/day, 7.534 hours/ns, 36.872 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.749 | 26.749 | 26.749 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060343 | 0.060343 | 0.060343 | 0.0 | 0.22 Output | 7.6971e-05 | 7.6971e-05 | 7.6971e-05 | 0.0 | 0.00 Modify | 0.27374 | 0.27374 | 0.27374 | 0.0 | 1.01 Other | | 0.0373 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698110.0 ave 698110 max 698110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698110 Ave neighs/atom = 174.52750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.364125455436, Press = -1.9024689716524 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17532.344 -17532.344 -17664.087 -17664.087 254.8651 254.8651 43595.466 43595.466 -214.37063 -214.37063 47000 -17528.236 -17528.236 -17663.327 -17663.327 261.34372 261.34372 43554.179 43554.179 1386.1994 1386.1994 Loop time of 27.1824 on 1 procs for 1000 steps with 4000 atoms Performance: 3.179 ns/day, 7.551 hours/ns, 36.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.81 | 26.81 | 26.81 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060444 | 0.060444 | 0.060444 | 0.0 | 0.22 Output | 0.00010003 | 0.00010003 | 0.00010003 | 0.0 | 0.00 Modify | 0.27463 | 0.27463 | 0.27463 | 0.0 | 1.01 Other | | 0.03741 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698228.0 ave 698228 max 698228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698228 Ave neighs/atom = 174.55700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372558613258, Press = -0.990683897473035 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17528.236 -17528.236 -17663.327 -17663.327 261.34372 261.34372 43554.179 43554.179 1386.1994 1386.1994 48000 -17534.468 -17534.468 -17664.609 -17664.609 251.76656 251.76656 43581.754 43581.754 314.7458 314.7458 Loop time of 27.1246 on 1 procs for 1000 steps with 4000 atoms Performance: 3.185 ns/day, 7.535 hours/ns, 36.867 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.755 | 26.755 | 26.755 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060141 | 0.060141 | 0.060141 | 0.0 | 0.22 Output | 7.2531e-05 | 7.2531e-05 | 7.2531e-05 | 0.0 | 0.00 Modify | 0.27249 | 0.27249 | 0.27249 | 0.0 | 1.00 Other | | 0.03699 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698244.0 ave 698244 max 698244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698244 Ave neighs/atom = 174.56100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.384916186527, Press = 0.108495678078623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17534.468 -17534.468 -17664.609 -17664.609 251.76656 251.76656 43581.754 43581.754 314.7458 314.7458 49000 -17535.088 -17535.088 -17663.738 -17663.738 248.88335 248.88335 43686.056 43686.056 -3671.2192 -3671.2192 Loop time of 26.9821 on 1 procs for 1000 steps with 4000 atoms Performance: 3.202 ns/day, 7.495 hours/ns, 37.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.616 | 26.616 | 26.616 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059466 | 0.059466 | 0.059466 | 0.0 | 0.22 Output | 7.4079e-05 | 7.4079e-05 | 7.4079e-05 | 0.0 | 0.00 Modify | 0.27013 | 0.27013 | 0.27013 | 0.0 | 1.00 Other | | 0.03608 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698432.0 ave 698432 max 698432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698432 Ave neighs/atom = 174.60800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.35234434993, Press = -0.688525064267654 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17535.088 -17535.088 -17663.738 -17663.738 248.88335 248.88335 43686.056 43686.056 -3671.2192 -3671.2192 50000 -17531.609 -17531.609 -17663.462 -17663.462 255.07961 255.07961 43593.89 43593.89 -251.28975 -251.28975 Loop time of 26.9827 on 1 procs for 1000 steps with 4000 atoms Performance: 3.202 ns/day, 7.495 hours/ns, 37.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.614 | 26.614 | 26.614 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059711 | 0.059711 | 0.059711 | 0.0 | 0.22 Output | 7.5304e-05 | 7.5304e-05 | 7.5304e-05 | 0.0 | 0.00 Modify | 0.27235 | 0.27235 | 0.27235 | 0.0 | 1.01 Other | | 0.03625 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697412.0 ave 697412 max 697412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697412 Ave neighs/atom = 174.35300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.329858491351, Press = -1.82779575285261 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17531.609 -17531.609 -17663.462 -17663.462 255.07961 255.07961 43593.89 43593.89 -251.28975 -251.28975 51000 -17540.665 -17540.665 -17666.085 -17666.085 242.63237 242.63237 43562.751 43562.751 875.92515 875.92515 Loop time of 26.9793 on 1 procs for 1000 steps with 4000 atoms Performance: 3.202 ns/day, 7.494 hours/ns, 37.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.61 | 26.61 | 26.61 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05977 | 0.05977 | 0.05977 | 0.0 | 0.22 Output | 7.3248e-05 | 7.3248e-05 | 7.3248e-05 | 0.0 | 0.00 Modify | 0.27298 | 0.27298 | 0.27298 | 0.0 | 1.01 Other | | 0.03656 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698112.0 ave 698112 max 698112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698112 Ave neighs/atom = 174.52800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.305016506844, Press = -0.927752901017506 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17540.665 -17540.665 -17666.085 -17666.085 242.63237 242.63237 43562.751 43562.751 875.92515 875.92515 52000 -17533.071 -17533.071 -17665.281 -17665.281 255.76821 255.76821 43591.822 43591.822 -91.525513 -91.525513 Loop time of 26.9842 on 1 procs for 1000 steps with 4000 atoms Performance: 3.202 ns/day, 7.496 hours/ns, 37.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.615 | 26.615 | 26.615 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059782 | 0.059782 | 0.059782 | 0.0 | 0.22 Output | 9.8449e-05 | 9.8449e-05 | 9.8449e-05 | 0.0 | 0.00 Modify | 0.27244 | 0.27244 | 0.27244 | 0.0 | 1.01 Other | | 0.03659 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698760.0 ave 698760 max 698760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698760 Ave neighs/atom = 174.69000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.278602435576, Press = -0.427005856463088 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17533.071 -17533.071 -17665.281 -17665.281 255.76821 255.76821 43591.822 43591.822 -91.525513 -91.525513 53000 -17532.598 -17532.598 -17664.55 -17664.55 255.27043 255.27043 43623.221 43623.221 -1322.4873 -1322.4873 Loop time of 26.974 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.493 hours/ns, 37.073 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.605 | 26.605 | 26.605 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059678 | 0.059678 | 0.059678 | 0.0 | 0.22 Output | 7.3451e-05 | 7.3451e-05 | 7.3451e-05 | 0.0 | 0.00 Modify | 0.27227 | 0.27227 | 0.27227 | 0.0 | 1.01 Other | | 0.03653 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698448.0 ave 698448 max 698448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698448 Ave neighs/atom = 174.61200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.284368538679, Press = -1.09589656667628 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17532.598 -17532.598 -17664.55 -17664.55 255.27043 255.27043 43623.221 43623.221 -1322.4873 -1322.4873 54000 -17530.795 -17530.795 -17663.85 -17663.85 257.40484 257.40484 43569.894 43569.894 774.36104 774.36104 Loop time of 27.0382 on 1 procs for 1000 steps with 4000 atoms Performance: 3.195 ns/day, 7.511 hours/ns, 36.985 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.668 | 26.668 | 26.668 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0598 | 0.0598 | 0.0598 | 0.0 | 0.22 Output | 7.5568e-05 | 7.5568e-05 | 7.5568e-05 | 0.0 | 0.00 Modify | 0.27375 | 0.27375 | 0.27375 | 0.0 | 1.01 Other | | 0.03652 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698106.0 ave 698106 max 698106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698106 Ave neighs/atom = 174.52650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.273825040795, Press = -1.75521021412874 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17530.795 -17530.795 -17663.85 -17663.85 257.40484 257.40484 43569.894 43569.894 774.36104 774.36104 55000 -17535.655 -17535.655 -17664.541 -17664.541 249.33855 249.33855 43540.478 43540.478 1855.782 1855.782 Loop time of 27.0149 on 1 procs for 1000 steps with 4000 atoms Performance: 3.198 ns/day, 7.504 hours/ns, 37.017 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.646 | 26.646 | 26.646 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059829 | 0.059829 | 0.059829 | 0.0 | 0.22 Output | 7.3303e-05 | 7.3303e-05 | 7.3303e-05 | 0.0 | 0.00 Modify | 0.27239 | 0.27239 | 0.27239 | 0.0 | 1.01 Other | | 0.03652 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698370.0 ave 698370 max 698370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698370 Ave neighs/atom = 174.59250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272252584022, Press = -0.279889110387119 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.2Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17515.452 -17515.452 -17655.509 -17655.509 270.94971 270.94971 43614.096 43614.096 -674.73433 -674.73433 56000 -17510.524 -17510.524 -17651.696 -17651.696 273.10732 273.10732 43608.447 43608.447 -389.14862 -389.14862 Loop time of 26.97 on 1 procs for 1000 steps with 4000 atoms Performance: 3.204 ns/day, 7.492 hours/ns, 37.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.603 | 26.603 | 26.603 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059543 | 0.059543 | 0.059543 | 0.0 | 0.22 Output | 8.4489e-05 | 8.4489e-05 | 8.4489e-05 | 0.0 | 0.00 Modify | 0.27086 | 0.27086 | 0.27086 | 0.0 | 1.00 Other | | 0.03643 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697272.0 ave 697272 max 697272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697272 Ave neighs/atom = 174.31800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895583058318, Press = -1.16942526934246 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17510.524 -17510.524 -17651.696 -17651.696 273.10732 273.10732 43608.447 43608.447 -389.14862 -389.14862 57000 -17511.749 -17511.749 -17654.538 -17654.538 276.23572 276.23572 43605.3 43605.3 -335.97336 -335.97336 Loop time of 26.9516 on 1 procs for 1000 steps with 4000 atoms Performance: 3.206 ns/day, 7.487 hours/ns, 37.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.586 | 26.586 | 26.586 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059454 | 0.059454 | 0.059454 | 0.0 | 0.22 Output | 7.1809e-05 | 7.1809e-05 | 7.1809e-05 | 0.0 | 0.00 Modify | 0.27027 | 0.27027 | 0.27027 | 0.0 | 1.00 Other | | 0.03624 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696918.0 ave 696918 max 696918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696918 Ave neighs/atom = 174.22950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.919897446042, Press = -1.3593034800216 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17511.749 -17511.749 -17654.538 -17654.538 276.23572 276.23572 43605.3 43605.3 -335.97336 -335.97336 58000 -17511.653 -17511.653 -17652.727 -17652.727 272.91711 272.91711 43604.07 43604.07 -255.09926 -255.09926 Loop time of 26.9675 on 1 procs for 1000 steps with 4000 atoms Performance: 3.204 ns/day, 7.491 hours/ns, 37.082 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.602 | 26.602 | 26.602 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059617 | 0.059617 | 0.059617 | 0.0 | 0.22 Output | 9.2411e-05 | 9.2411e-05 | 9.2411e-05 | 0.0 | 0.00 Modify | 0.27017 | 0.27017 | 0.27017 | 0.0 | 1.00 Other | | 0.03595 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697288.0 ave 697288 max 697288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697288 Ave neighs/atom = 174.32200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.955591819553, Press = -1.64640961977534 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17511.653 -17511.653 -17652.727 -17652.727 272.91711 272.91711 43604.07 43604.07 -255.09926 -255.09926 59000 -17510.285 -17510.285 -17652.804 -17652.804 275.71099 275.71099 43586.933 43586.933 510.69908 510.69908 Loop time of 26.943 on 1 procs for 1000 steps with 4000 atoms Performance: 3.207 ns/day, 7.484 hours/ns, 37.115 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.578 | 26.578 | 26.578 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05943 | 0.05943 | 0.05943 | 0.0 | 0.22 Output | 7.1143e-05 | 7.1143e-05 | 7.1143e-05 | 0.0 | 0.00 Modify | 0.27004 | 0.27004 | 0.27004 | 0.0 | 1.00 Other | | 0.03594 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697054.0 ave 697054 max 697054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697054 Ave neighs/atom = 174.26350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.952108651082, Press = -1.08711222841644 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17510.285 -17510.285 -17652.804 -17652.804 275.71099 275.71099 43586.933 43586.933 510.69908 510.69908 60000 -17512.963 -17512.963 -17651.703 -17651.703 268.40174 268.40174 43585.307 43585.307 406.78829 406.78829 Loop time of 26.9556 on 1 procs for 1000 steps with 4000 atoms Performance: 3.205 ns/day, 7.488 hours/ns, 37.098 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.59 | 26.59 | 26.59 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059259 | 0.059259 | 0.059259 | 0.0 | 0.22 Output | 7.2716e-05 | 7.2716e-05 | 7.2716e-05 | 0.0 | 0.00 Modify | 0.26989 | 0.26989 | 0.26989 | 0.0 | 1.00 Other | | 0.03603 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697190.0 ave 697190 max 697190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697190 Ave neighs/atom = 174.29750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.984700955987, Press = -0.602614920991323 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17512.963 -17512.963 -17651.703 -17651.703 268.40174 268.40174 43585.307 43585.307 406.78829 406.78829 61000 -17512.317 -17512.317 -17655.492 -17655.492 276.98219 276.98219 43574.011 43574.011 910.09209 910.09209 Loop time of 26.9693 on 1 procs for 1000 steps with 4000 atoms Performance: 3.204 ns/day, 7.491 hours/ns, 37.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.603 | 26.603 | 26.603 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059487 | 0.059487 | 0.059487 | 0.0 | 0.22 Output | 7.2174e-05 | 7.2174e-05 | 7.2174e-05 | 0.0 | 0.00 Modify | 0.27052 | 0.27052 | 0.27052 | 0.0 | 1.00 Other | | 0.03618 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697370.0 ave 697370 max 697370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697370 Ave neighs/atom = 174.34250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.008930616551, Press = -0.575673008967712 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17512.317 -17512.317 -17655.492 -17655.492 276.98219 276.98219 43574.011 43574.011 910.09209 910.09209 62000 -17513.513 -17513.513 -17652.94 -17652.94 269.7305 269.7305 43575.957 43575.957 813.2675 813.2675 Loop time of 26.9854 on 1 procs for 1000 steps with 4000 atoms Performance: 3.202 ns/day, 7.496 hours/ns, 37.057 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.621 | 26.621 | 26.621 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059236 | 0.059236 | 0.059236 | 0.0 | 0.22 Output | 7.1466e-05 | 7.1466e-05 | 7.1466e-05 | 0.0 | 0.00 Modify | 0.26968 | 0.26968 | 0.26968 | 0.0 | 1.00 Other | | 0.03585 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697670.0 ave 697670 max 697670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697670 Ave neighs/atom = 174.41750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.037774084101, Press = -0.594265280231438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17513.513 -17513.513 -17652.94 -17652.94 269.7305 269.7305 43575.957 43575.957 813.2675 813.2675 63000 -17515.071 -17515.071 -17653.549 -17653.549 267.89534 267.89534 43523.083 43523.083 2616.1249 2616.1249 Loop time of 26.9731 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.493 hours/ns, 37.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.607 | 26.607 | 26.607 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059704 | 0.059704 | 0.059704 | 0.0 | 0.22 Output | 9.3268e-05 | 9.3268e-05 | 9.3268e-05 | 0.0 | 0.00 Modify | 0.27038 | 0.27038 | 0.27038 | 0.0 | 1.00 Other | | 0.03594 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697140.0 ave 697140 max 697140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697140 Ave neighs/atom = 174.28500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.059368076409, Press = -0.675636257655274 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17515.071 -17515.071 -17653.549 -17653.549 267.89534 267.89534 43523.083 43523.083 2616.1249 2616.1249 64000 -17509.029 -17509.029 -17653.238 -17653.238 278.98201 278.98201 43533.241 43533.241 2561.8791 2561.8791 Loop time of 26.9681 on 1 procs for 1000 steps with 4000 atoms Performance: 3.204 ns/day, 7.491 hours/ns, 37.081 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.603 | 26.603 | 26.603 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059553 | 0.059553 | 0.059553 | 0.0 | 0.22 Output | 7.864e-05 | 7.864e-05 | 7.864e-05 | 0.0 | 0.00 Modify | 0.26997 | 0.26997 | 0.26997 | 0.0 | 1.00 Other | | 0.036 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697878.0 ave 697878 max 697878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697878 Ave neighs/atom = 174.46950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.09025717707, Press = -0.628623233899704 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17509.029 -17509.029 -17653.238 -17653.238 278.98201 278.98201 43533.241 43533.241 2561.8791 2561.8791 65000 -17512.358 -17512.358 -17653.071 -17653.071 272.21952 272.21952 43565.248 43565.248 1217.18 1217.18 Loop time of 26.9725 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.492 hours/ns, 37.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.607 | 26.607 | 26.607 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059359 | 0.059359 | 0.059359 | 0.0 | 0.22 Output | 7.1695e-05 | 7.1695e-05 | 7.1695e-05 | 0.0 | 0.00 Modify | 0.27004 | 0.27004 | 0.27004 | 0.0 | 1.00 Other | | 0.03595 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697854.0 ave 697854 max 697854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697854 Ave neighs/atom = 174.46350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.094096649591, Press = -0.355263606399428 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17512.358 -17512.358 -17653.071 -17653.071 272.21952 272.21952 43565.248 43565.248 1217.18 1217.18 66000 -17519.566 -17519.566 -17656.337 -17656.337 264.59243 264.59243 43574.548 43574.548 759.78364 759.78364 Loop time of 26.9403 on 1 procs for 1000 steps with 4000 atoms Performance: 3.207 ns/day, 7.483 hours/ns, 37.119 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.575 | 26.575 | 26.575 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05931 | 0.05931 | 0.05931 | 0.0 | 0.22 Output | 7.2145e-05 | 7.2145e-05 | 7.2145e-05 | 0.0 | 0.00 Modify | 0.26977 | 0.26977 | 0.26977 | 0.0 | 1.00 Other | | 0.03595 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697486.0 ave 697486 max 697486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697486 Ave neighs/atom = 174.37150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.091316803671, Press = -0.429011840422359 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17519.566 -17519.566 -17656.337 -17656.337 264.59243 264.59243 43574.548 43574.548 759.78364 759.78364 67000 -17510.32 -17510.32 -17654.827 -17654.827 279.5591 279.5591 43579.184 43579.184 730.8717 730.8717 Loop time of 26.9899 on 1 procs for 1000 steps with 4000 atoms Performance: 3.201 ns/day, 7.497 hours/ns, 37.051 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.624 | 26.624 | 26.624 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059536 | 0.059536 | 0.059536 | 0.0 | 0.22 Output | 0.00010795 | 0.00010795 | 0.00010795 | 0.0 | 0.00 Modify | 0.27032 | 0.27032 | 0.27032 | 0.0 | 1.00 Other | | 0.03598 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697658.0 ave 697658 max 697658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697658 Ave neighs/atom = 174.41450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.063123681083, Press = -0.207878819956164 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17510.32 -17510.32 -17654.827 -17654.827 279.5591 279.5591 43579.184 43579.184 730.8717 730.8717 68000 -17515.366 -17515.366 -17653.172 -17653.172 266.59488 266.59488 43564.95 43564.95 1107.4602 1107.4602 Loop time of 26.9207 on 1 procs for 1000 steps with 4000 atoms Performance: 3.209 ns/day, 7.478 hours/ns, 37.146 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.554 | 26.554 | 26.554 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059365 | 0.059365 | 0.059365 | 0.0 | 0.22 Output | 7.1515e-05 | 7.1515e-05 | 7.1515e-05 | 0.0 | 0.00 Modify | 0.27048 | 0.27048 | 0.27048 | 0.0 | 1.00 Other | | 0.03631 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697204.0 ave 697204 max 697204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697204 Ave neighs/atom = 174.30100 Neighbor list builds = 0 Dangerous builds = 0 43595.5505545143 LAMMPS calculation completed