LAMMPS (23 Jun 2022) 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 = 4.0499989 4.0499989 4.0499989 Created orthogonal box = (0 0 0) to (40.499989 40.499989 40.499989) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.499989 40.499989 40.499989) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66430.0698596988 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_315820974149_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13298.766 -13298.766 -13439.96 -13439.96 273.15 273.15 66430.07 66430.07 2270.2437 2270.2437 1000 -13136.16 -13136.16 -13284.835 -13284.835 287.62262 287.62262 67854.79 67854.79 317.47967 317.47967 Loop time of 36.1226 on 1 procs for 1000 steps with 4000 atoms Performance: 2.392 ns/day, 10.034 hours/ns, 27.683 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.966 | 35.966 | 35.966 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022746 | 0.022746 | 0.022746 | 0.0 | 0.06 Output | 0.0001706 | 0.0001706 | 0.0001706 | 0.0 | 0.00 Modify | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.34 Other | | 0.01155 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13136.16 -13136.16 -13284.835 -13284.835 287.62262 287.62262 67854.79 67854.79 317.47967 317.47967 2000 -13153.416 -13153.416 -13290.699 -13290.699 265.58259 265.58259 67826.554 67826.554 -135.2825 -135.2825 Loop time of 38.7712 on 1 procs for 1000 steps with 4000 atoms Performance: 2.228 ns/day, 10.770 hours/ns, 25.792 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.615 | 38.615 | 38.615 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022607 | 0.022607 | 0.022607 | 0.0 | 0.06 Output | 0.00010928 | 0.00010928 | 0.00010928 | 0.0 | 0.00 Modify | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.31 Other | | 0.01132 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320728 ave 320728 max 320728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320728 Ave neighs/atom = 80.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13153.416 -13153.416 -13290.699 -13290.699 265.58259 265.58259 67826.554 67826.554 -135.2825 -135.2825 3000 -13144.875 -13144.875 -13290.175 -13290.175 281.09166 281.09166 67826.347 67826.347 48.75901 48.75901 Loop time of 37.729 on 1 procs for 1000 steps with 4000 atoms Performance: 2.290 ns/day, 10.480 hours/ns, 26.505 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 | 37.577 | 37.577 | 37.577 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021896 | 0.021896 | 0.021896 | 0.0 | 0.06 Output | 7.4341e-05 | 7.4341e-05 | 7.4341e-05 | 0.0 | 0.00 Modify | 0.11897 | 0.11897 | 0.11897 | 0.0 | 0.32 Other | | 0.01127 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320628 ave 320628 max 320628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320628 Ave neighs/atom = 80.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13167.366 -13167.366 -13301.729 -13301.729 259.93329 259.93329 67697.898 67697.898 217.35041 217.35041 4000 -13172.374 -13172.374 -13300.151 -13300.151 247.19209 247.19209 67666.746 67666.746 493.22391 493.22391 Loop time of 38.7205 on 1 procs for 1000 steps with 4000 atoms Performance: 2.231 ns/day, 10.756 hours/ns, 25.826 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.557 | 38.557 | 38.557 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023271 | 0.023271 | 0.023271 | 0.0 | 0.06 Output | 0.00015785 | 0.00015785 | 0.00015785 | 0.0 | 0.00 Modify | 0.12599 | 0.12599 | 0.12599 | 0.0 | 0.33 Other | | 0.01404 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320940 ave 320940 max 320940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320940 Ave neighs/atom = 80.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13172.374 -13172.374 -13300.151 -13300.151 247.19209 247.19209 67666.746 67666.746 493.22391 493.22391 5000 -13168.049 -13168.049 -13297.652 -13297.652 250.72665 250.72665 67695.615 67695.615 488.91618 488.91618 Loop time of 38.4945 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.693 hours/ns, 25.978 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.336 | 38.336 | 38.336 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022734 | 0.022734 | 0.022734 | 0.0 | 0.06 Output | 6.34e-05 | 6.34e-05 | 6.34e-05 | 0.0 | 0.00 Modify | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.32 Other | | 0.01299 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320998 ave 320998 max 320998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320998 Ave neighs/atom = 80.2495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 256.431468933037, Press = -103.786303217353 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13168.049 -13168.049 -13297.652 -13297.652 250.72665 250.72665 67695.615 67695.615 488.91618 488.91618 6000 -13170.916 -13170.916 -13299.612 -13299.612 248.97017 248.97017 67676.778 67676.778 417.99074 417.99074 Loop time of 37.798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.286 ns/day, 10.499 hours/ns, 26.456 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.642 | 37.642 | 37.642 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.06 Output | 4.8962e-05 | 4.8962e-05 | 4.8962e-05 | 0.0 | 0.00 Modify | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.32 Other | | 0.01197 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320944 ave 320944 max 320944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320944 Ave neighs/atom = 80.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.983367736011, Press = -1.89637012547901 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13170.916 -13170.916 -13299.612 -13299.612 248.97017 248.97017 67676.778 67676.778 417.99074 417.99074 7000 -13168.579 -13168.579 -13301.006 -13301.006 256.19051 256.19051 67685.804 67685.804 378.24787 378.24787 Loop time of 37.8071 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.502 hours/ns, 26.450 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.651 | 37.651 | 37.651 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021599 | 0.021599 | 0.021599 | 0.0 | 0.06 Output | 3.5176e-05 | 3.5176e-05 | 3.5176e-05 | 0.0 | 0.00 Modify | 0.12225 | 0.12225 | 0.12225 | 0.0 | 0.32 Other | | 0.012 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321066 ave 321066 max 321066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321066 Ave neighs/atom = 80.2665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.30559055294, Press = -4.34182522754645 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13168.579 -13168.579 -13301.006 -13301.006 256.19051 256.19051 67685.804 67685.804 378.24787 378.24787 8000 -13168.909 -13168.909 -13300.532 -13300.532 254.63486 254.63486 67624.366 67624.366 996.27763 996.27763 Loop time of 37.8657 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.518 hours/ns, 26.409 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.709 | 37.709 | 37.709 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021559 | 0.021559 | 0.021559 | 0.0 | 0.06 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.12252 | 0.12252 | 0.12252 | 0.0 | 0.32 Other | | 0.01208 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321096 ave 321096 max 321096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321096 Ave neighs/atom = 80.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.142119009662, Press = 1.36572168964082 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13168.909 -13168.909 -13300.532 -13300.532 254.63486 254.63486 67624.366 67624.366 996.27763 996.27763 9000 -13173.248 -13173.248 -13302.383 -13302.383 249.82017 249.82017 67559.7 67559.7 1506.3706 1506.3706 Loop time of 37.9604 on 1 procs for 1000 steps with 4000 atoms Performance: 2.276 ns/day, 10.545 hours/ns, 26.343 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.804 | 37.804 | 37.804 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021767 | 0.021767 | 0.021767 | 0.0 | 0.06 Output | 3.158e-05 | 3.158e-05 | 3.158e-05 | 0.0 | 0.00 Modify | 0.12317 | 0.12317 | 0.12317 | 0.0 | 0.32 Other | | 0.01178 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321234 ave 321234 max 321234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321234 Ave neighs/atom = 80.3085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.9836724502, Press = 1.49856795045437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13173.248 -13173.248 -13302.383 -13302.383 249.82017 249.82017 67559.7 67559.7 1506.3706 1506.3706 10000 -13169.933 -13169.933 -13302.853 -13302.853 257.14296 257.14296 67623.393 67623.393 786.90509 786.90509 Loop time of 37.9359 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.538 hours/ns, 26.360 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.78 | 37.78 | 37.78 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 0.06 Output | 4.6217e-05 | 4.6217e-05 | 4.6217e-05 | 0.0 | 0.00 Modify | 0.12265 | 0.12265 | 0.12265 | 0.0 | 0.32 Other | | 0.0119 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321570 ave 321570 max 321570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321570 Ave neighs/atom = 80.3925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.839123168681, Press = -0.854039320081318 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13169.933 -13169.933 -13302.853 -13302.853 257.14296 257.14296 67623.393 67623.393 786.90509 786.90509 11000 -13170.858 -13170.858 -13302.821 -13302.821 255.29146 255.29146 67668.701 67668.701 344.19743 344.19743 Loop time of 37.8567 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.516 hours/ns, 26.415 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 | 37.702 | 37.702 | 37.702 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021739 | 0.021739 | 0.021739 | 0.0 | 0.06 Output | 4.747e-05 | 4.747e-05 | 4.747e-05 | 0.0 | 0.00 Modify | 0.12177 | 0.12177 | 0.12177 | 0.0 | 0.32 Other | | 0.01115 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321126 ave 321126 max 321126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321126 Ave neighs/atom = 80.2815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.658487661417, Press = -0.395734216199969 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13170.858 -13170.858 -13302.821 -13302.821 255.29146 255.29146 67668.701 67668.701 344.19743 344.19743 12000 -13164.917 -13164.917 -13298.512 -13298.512 258.44789 258.44789 67699.839 67699.839 472.23264 472.23264 Loop time of 37.7532 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.487 hours/ns, 26.488 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 | 37.599 | 37.599 | 37.599 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021656 | 0.021656 | 0.021656 | 0.0 | 0.06 Output | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.00 Modify | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.32 Other | | 0.01114 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320974 ave 320974 max 320974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320974 Ave neighs/atom = 80.2435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906749164036, Press = -0.918754168307849 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13164.917 -13164.917 -13298.512 -13298.512 258.44789 258.44789 67699.839 67699.839 472.23264 472.23264 13000 -13172.301 -13172.301 -13302.237 -13302.237 251.3702 251.3702 67634.629 67634.629 722.65309 722.65309 Loop time of 37.7938 on 1 procs for 1000 steps with 4000 atoms Performance: 2.286 ns/day, 10.498 hours/ns, 26.459 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 | 37.639 | 37.639 | 37.639 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021573 | 0.021573 | 0.021573 | 0.0 | 0.06 Output | 4.8011e-05 | 4.8011e-05 | 4.8011e-05 | 0.0 | 0.00 Modify | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.32 Other | | 0.0111 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321094 ave 321094 max 321094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321094 Ave neighs/atom = 80.2735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.998896558342, Press = -0.961523498621771 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13172.301 -13172.301 -13302.237 -13302.237 251.3702 251.3702 67634.629 67634.629 722.65309 722.65309 14000 -13165.644 -13165.644 -13300.849 -13300.849 261.56248 261.56248 67604.914 67604.914 1293.5995 1293.5995 Loop time of 37.7159 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.477 hours/ns, 26.514 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 | 37.561 | 37.561 | 37.561 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 0.06 Output | 8.014e-05 | 8.014e-05 | 8.014e-05 | 0.0 | 0.00 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.32 Other | | 0.01115 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321130 ave 321130 max 321130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321130 Ave neighs/atom = 80.2825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.158337311214, Press = -2.77761519733495 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13165.644 -13165.644 -13300.849 -13300.849 261.56248 261.56248 67604.914 67604.914 1293.5995 1293.5995 15000 -13171.662 -13171.662 -13303.223 -13303.223 254.51309 254.51309 67636.349 67636.349 599.08616 599.08616 Loop time of 37.8453 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.513 hours/ns, 26.423 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 | 37.691 | 37.691 | 37.691 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.06 Output | 2.9145e-05 | 2.9145e-05 | 2.9145e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.32 Other | | 0.01109 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321394 ave 321394 max 321394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321394 Ave neighs/atom = 80.3485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.205437434043, Press = -3.43684112235941 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13171.662 -13171.662 -13303.223 -13303.223 254.51309 254.51309 67636.349 67636.349 599.08616 599.08616 16000 -13168.346 -13168.346 -13299.109 -13299.109 252.96947 252.96947 67704.013 67704.013 313.75063 313.75063 Loop time of 37.8586 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.516 hours/ns, 26.414 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 | 37.704 | 37.704 | 37.704 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.06 Output | 4.6878e-05 | 4.6878e-05 | 4.6878e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.32 Other | | 0.01111 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321178 ave 321178 max 321178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321178 Ave neighs/atom = 80.2945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.113119486548, Press = -2.21746352775145 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13168.346 -13168.346 -13299.109 -13299.109 252.96947 252.96947 67704.013 67704.013 313.75063 313.75063 17000 -13169.383 -13169.383 -13301.198 -13301.198 255.00429 255.00429 67703.592 67703.592 121.39215 121.39215 Loop time of 37.8291 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.508 hours/ns, 26.435 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 | 37.675 | 37.675 | 37.675 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021557 | 0.021557 | 0.021557 | 0.0 | 0.06 Output | 3.8622e-05 | 3.8622e-05 | 3.8622e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.32 Other | | 0.01112 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321100 ave 321100 max 321100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321100 Ave neighs/atom = 80.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.097909126144, Press = -1.96374605616923 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13169.383 -13169.383 -13301.198 -13301.198 255.00429 255.00429 67703.592 67703.592 121.39215 121.39215 18000 -13164.551 -13164.551 -13298.003 -13298.003 258.17328 258.17328 67746.659 67746.659 -7.5060111 -7.5060111 Loop time of 37.8195 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.505 hours/ns, 26.441 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 | 37.665 | 37.665 | 37.665 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02159 | 0.02159 | 0.02159 | 0.0 | 0.06 Output | 2.9095e-05 | 2.9095e-05 | 2.9095e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.32 Other | | 0.01109 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321070 ave 321070 max 321070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321070 Ave neighs/atom = 80.2675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.131500553142, Press = -1.49964251219617 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13164.551 -13164.551 -13298.003 -13298.003 258.17328 258.17328 67746.659 67746.659 -7.5060111 -7.5060111 19000 -13170.483 -13170.483 -13301.178 -13301.178 252.83756 252.83756 67740.099 67740.099 -285.92032 -285.92032 Loop time of 37.8041 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.501 hours/ns, 26.452 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 | 37.65 | 37.65 | 37.65 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 0.06 Output | 4.7329e-05 | 4.7329e-05 | 4.7329e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.32 Other | | 0.01115 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320752 ave 320752 max 320752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320752 Ave neighs/atom = 80.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.252531088265, Press = -1.2158629758872 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13170.483 -13170.483 -13301.178 -13301.178 252.83756 252.83756 67740.099 67740.099 -285.92032 -285.92032 20000 -13166.145 -13166.145 -13298.326 -13298.326 255.71278 255.71278 67820.687 67820.687 -797.60526 -797.60526 Loop time of 37.8166 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.505 hours/ns, 26.443 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 | 37.662 | 37.662 | 37.662 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021552 | 0.021552 | 0.021552 | 0.0 | 0.06 Output | 2.9425e-05 | 2.9425e-05 | 2.9425e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.32 Other | | 0.01112 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320806 ave 320806 max 320806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320806 Ave neighs/atom = 80.2015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.303423666576, Press = -1.49762109673949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_met000 -13153.386 -13153.386 -13292.435 -13292.435 269.00066 269.00066 67841.499 67841.499 -396.62182 -396.62182 21000 -13148.169 -13148.169 -13290.071 -13290.071 274.51942 274.51942 67901.713 67901.713 -738.47235 -738.47235 Loop time of 37.7873 on 1 procs for 1000 steps with 4000 atoms Performance: 2.286 ns/day, 10.496 hours/ns, 26.464 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.632 | 37.632 | 37.632 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022268 | 0.022268 | 0.022268 | 0.0 | 0.06 Output | 6.0414e-05 | 6.0414e-05 | 6.0414e-05 | 0.0 | 0.00 Modify | 0.12229 | 0.12229 | 0.12229 | 0.0 | 0.32 Other | | 0.01068 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320732 ave 320732 max 320732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320732 Ave neighs/atom = 80.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939461625718, Press = 0.346907041924813 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13148.169 -13148.169 -13290.071 -13290.071 274.51942 274.51942 67901.713 67901.713 -738.47235 -738.47235 22000 -13147.271 -13147.271 -13285.895 -13285.895 268.17647 268.17647 67823.67 67823.67 336.41178 336.41178 Loop time of 37.8421 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.512 hours/ns, 26.426 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.687 | 37.687 | 37.687 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021906 | 0.021906 | 0.021906 | 0.0 | 0.06 Output | 6.5844e-05 | 6.5844e-05 | 6.5844e-05 | 0.0 | 0.00 Modify | 0.12252 | 0.12252 | 0.12252 | 0.0 | 0.32 Other | | 0.01057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320336 ave 320336 max 320336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320336 Ave neighs/atom = 80.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940572445599, Press = 1.83511971799586 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13147.271 -13147.271 -13285.895 -13285.895 268.17647 268.17647 67823.67 67823.67 336.41178 336.41178 23000 -13151.059 -13151.059 -13291.496 -13291.496 271.68441 271.68441 67744.721 67744.721 735.12793 735.12793 Loop time of 37.7347 on 1 procs for 1000 steps with 4000 atoms Performance: 2.290 ns/day, 10.482 hours/ns, 26.501 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.579 | 37.579 | 37.579 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022551 | 0.022551 | 0.022551 | 0.0 | 0.06 Output | 6.6095e-05 | 6.6095e-05 | 6.6095e-05 | 0.0 | 0.00 Modify | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.33 Other | | 0.01067 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320856 ave 320856 max 320856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320856 Ave neighs/atom = 80.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.825308322862, Press = -0.0402571190229165 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13151.059 -13151.059 -13291.496 -13291.496 271.68441 271.68441 67744.721 67744.721 735.12793 735.12793 24000 -13147.162 -13147.162 -13287.918 -13287.918 272.30209 272.30209 67838.501 67838.501 110.66392 110.66392 Loop time of 37.754 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.487 hours/ns, 26.487 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.6 | 37.6 | 37.6 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021683 | 0.021683 | 0.021683 | 0.0 | 0.06 Output | 6.2288e-05 | 6.2288e-05 | 6.2288e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.32 Other | | 0.01043 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320988 ave 320988 max 320988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320988 Ave neighs/atom = 80.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.598632952863, Press = -0.382437003091861 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13124.056 -13124.056 -13274.29 -13274.29 290.63839 290.63839 67984.811 67984.811 -139.16872 -139.16872 25000 -13128.355 -13128.355 -13279.245 -13279.245 291.90736 291.90736 67924.029 67924.029 98.26811 98.26811 Loop time of 37.7076 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.474 hours/ns, 26.520 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.553 | 37.553 | 37.553 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021729 | 0.021729 | 0.021729 | 0.0 | 0.06 Output | 3.0668e-05 | 3.0668e-05 | 3.0668e-05 | 0.0 | 0.00 Modify | 0.12183 | 0.12183 | 0.12183 | 0.0 | 0.32 Other | | 0.01112 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320650 ave 320650 max 320650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320650 Ave neighs/atom = 80.1625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.595613429275, Press = 0.303164760887031 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13128.355 -13128.355 -13279.245 -13279.245 291.90736 291.90736 67924.029 67924.029 98.26811 98.26811 26000 -13124.983 -13124.983 -13277.446 -13277.446 294.95097 294.95097 67973.377 67973.377 -257.93517 -257.93517 Loop time of 37.753 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.487 hours/ns, 26.488 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.598 | 37.598 | 37.598 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021868 | 0.021868 | 0.021868 | 0.0 | 0.06 Output | 3.5156e-05 | 3.5156e-05 | 3.5156e-05 | 0.0 | 0.00 Modify | 0.12183 | 0.12183 | 0.12183 | 0.0 | 0.32 Other | | 0.01115 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320580 ave 320580 max 320580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320580 Ave neighs/atom = 80.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.569937269321, Press = 0.0301323561218302 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13124.983 -13124.983 -13277.446 -13277.446 294.95097 294.95097 67973.377 67973.377 -257.93517 -257.93517 27000 -13133.273 -13133.273 -13281.063 -13281.063 285.90887 285.90887 67851.854 67851.854 582.90149 582.90149 Loop time of 37.7082 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.474 hours/ns, 26.519 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.553 | 37.553 | 37.553 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021814 | 0.021814 | 0.021814 | 0.0 | 0.06 Output | 4.9504e-05 | 4.9504e-05 | 4.9504e-05 | 0.0 | 0.00 Modify | 0.12181 | 0.12181 | 0.12181 | 0.0 | 0.32 Other | | 0.01116 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320470 ave 320470 max 320470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320470 Ave neighs/atom = 80.1175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.574560087587, Press = 0.168128643100319 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13133.273 -13133.273 -13281.063 -13281.063 285.90887 285.90887 67851.854 67851.854 582.90149 582.90149 28000 -13125.19 -13125.19 -13277.896 -13277.896 295.41953 295.41953 68057.161 68057.161 -1069.0908 -1069.0908 Loop time of 37.7497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.486 hours/ns, 26.490 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.595 | 37.595 | 37.595 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.06 Output | 3.0858e-05 | 3.0858e-05 | 3.0858e-05 | 0.0 | 0.00 Modify | 0.12171 | 0.12171 | 0.12171 | 0.0 | 0.32 Other | | 0.01109 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320704 ave 320704 max 320704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320704 Ave neighs/atom = 80.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.534169928668, Press = -0.945975549612719 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13125.19 -13125.19 -13277.896 -13277.896 295.41953 295.41953 68057.161 68057.161 -1069.0908 -1069.0908 29000 -13130.645 -13130.645 -13280.632 -13280.632 290.16081 290.16081 67867.195 67867.195 520.13414 520.13414 Loop time of 37.7242 on 1 procs for 1000 steps with 4000 atoms Performance: 2.290 ns/day, 10.479 hours/ns, 26.508 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.569 | 37.569 | 37.569 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021788 | 0.021788 | 0.021788 | 0.0 | 0.06 Output | 5.6757e-05 | 5.6757e-05 | 5.6757e-05 | 0.0 | 0.00 Modify | 0.12181 | 0.12181 | 0.12181 | 0.0 | 0.32 Other | | 0.01109 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320262 ave 320262 max 320262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320262 Ave neighs/atom = 80.0655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.510363505267, Press = 1.83100150902587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13130.645 -13130.645 -13280.632 -13280.632 290.16081 290.16081 67867.195 67867.195 520.13414 520.13414 30000 -13124.642 -13124.642 -13276.676 -13276.676 294.12038 294.12038 67944.957 67944.957 91.830771 91.830771 Loop time of 37.7487 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.486 hours/ns, 26.491 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.594 | 37.594 | 37.594 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021822 | 0.021822 | 0.021822 | 0.0 | 0.06 Output | 5.304e-05 | 5.304e-05 | 5.304e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.32 Other | | 0.01115 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320712 ave 320712 max 320712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320712 Ave neighs/atom = 80.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.530648034503, Press = -1.11365093190756 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13124.642 -13124.642 -13276.676 -13276.676 294.12038 294.12038 67944.957 67944.957 91.830771 91.830771 31000 -13128.09 -13128.09 -13277.889 -13277.889 289.79757 289.79757 67984.01 67984.01 -428.97006 -428.97006 Loop time of 37.7467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.485 hours/ns, 26.492 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.592 | 37.592 | 37.592 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02174 | 0.02174 | 0.02174 | 0.0 | 0.06 Output | 2.9877e-05 | 2.9877e-05 | 2.9877e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.32 Other | | 0.01114 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320588 ave 320588 max 320588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320588 Ave neighs/atom = 80.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.541302356107, Press = 0.527662554005477 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13128.09 -13128.09 -13277.889 -13277.889 289.79757 289.79757 67984.01 67984.01 -428.97006 -428.97006 32000 -13122.837 -13122.837 -13276.416 -13276.416 297.10823 297.10823 67917.437 67917.437 390.71894 390.71894 Loop time of 37.7095 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.475 hours/ns, 26.519 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.555 | 37.555 | 37.555 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.06 Output | 5.1437e-05 | 5.1437e-05 | 5.1437e-05 | 0.0 | 0.00 Modify | 0.12171 | 0.12171 | 0.12171 | 0.0 | 0.32 Other | | 0.01113 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320364 ave 320364 max 320364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320364 Ave neighs/atom = 80.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.586062558769, Press = 0.253296721339687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13122.837 -13122.837 -13276.416 -13276.416 297.10823 297.10823 67917.437 67917.437 390.71894 390.71894 33000 -13130.483 -13130.483 -13278.994 -13278.994 287.30572 287.30572 67997.726 67997.726 -670.16263 -670.16263 Loop time of 37.7056 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.474 hours/ns, 26.521 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.551 | 37.551 | 37.551 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022052 | 0.022052 | 0.022052 | 0.0 | 0.06 Output | 3.9154e-05 | 3.9154e-05 | 3.9154e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.32 Other | | 0.01113 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320546 ave 320546 max 320546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320546 Ave neighs/atom = 80.1365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.567563395645, Press = -0.717283064929037 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13130.483 -13130.483 -13278.994 -13278.994 287.30572 287.30572 67997.726 67997.726 -670.16263 -670.16263 34000 -13124.579 -13124.579 -13277.064 -13277.064 294.99276 294.99276 67851.616 67851.616 982.11559 982.11559 Loop time of 37.7095 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.475 hours/ns, 26.519 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.555 | 37.555 | 37.555 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.06 Output | 3.0477e-05 | 3.0477e-05 | 3.0477e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.32 Other | | 0.01108 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320266 ave 320266 max 320266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320266 Ave neighs/atom = 80.0665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.550425045146, Press = 2.02192562901498 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13124.579 -13124.579 -13277.064 -13277.064 294.99276 294.99276 67851.616 67851.616 982.11559 982.11559 35000 -13129.325 -13129.325 -13278.496 -13278.496 288.58029 288.58029 67939.975 67939.975 -40.789222 -40.789222 Loop time of 37.6923 on 1 procs for 1000 steps with 4000 atoms Performance: 2.292 ns/day, 10.470 hours/ns, 26.531 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.538 | 37.538 | 37.538 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02169 | 0.02169 | 0.02169 | 0.0 | 0.06 Output | 5.1908e-05 | 5.1908e-05 | 5.1908e-05 | 0.0 | 0.00 Modify | 0.12171 | 0.12171 | 0.12171 | 0.0 | 0.32 Other | | 0.01113 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321022 ave 321022 max 321022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321022 Ave neighs/atom = 80.2555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.53412487819, Press = -1.05222298896009 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13129.325 -13129.325 -13278.496 -13278.496 288.58029 288.58029 67939.975 67939.975 -40.789222 -40.789222 36000 -13122.483 -13122.483 -13275.137 -13275.137 295.31917 295.31917 67974.826 67974.826 -14.142531 -14.142531 Loop time of 37.7251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.290 ns/day, 10.479 hours/ns, 26.508 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.57 | 37.57 | 37.57 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021871 | 0.021871 | 0.021871 | 0.0 | 0.06 Output | 3.0538e-05 | 3.0538e-05 | 3.0538e-05 | 0.0 | 0.00 Modify | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.32 Other | | 0.01112 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320570 ave 320570 max 320570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320570 Ave neighs/atom = 80.1425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.571373285661, Press = 1.04426730874072 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13122.483 -13122.483 -13275.137 -13275.137 295.31917 295.31917 67974.826 67974.826 -14.142531 -14.142531 37000 -13127.898 -13127.898 -13280.284 -13280.284 294.80016 294.80016 67900.229 67900.229 319.03519 319.03519 Loop time of 37.7484 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.486 hours/ns, 26.491 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.594 | 37.594 | 37.594 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02173 | 0.02173 | 0.02173 | 0.0 | 0.06 Output | 5.0926e-05 | 5.0926e-05 | 5.0926e-05 | 0.0 | 0.00 Modify | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.32 Other | | 0.01112 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320706 ave 320706 max 320706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320706 Ave neighs/atom = 80.1765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.596959603099, Press = -0.223833847540623 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13127.898 -13127.898 -13280.284 -13280.284 294.80016 294.80016 67900.229 67900.229 319.03519 319.03519 38000 -13120.763 -13120.763 -13272.356 -13272.356 293.26534 293.26534 68010.664 68010.664 -98.46052 -98.46052 Loop time of 37.8028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.286 ns/day, 10.501 hours/ns, 26.453 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.648 | 37.648 | 37.648 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.06 Output | 4.9854e-05 | 4.9854e-05 | 4.9854e-05 | 0.0 | 0.00 Modify | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.32 Other | | 0.01111 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320610 ave 320610 max 320610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320610 Ave neighs/atom = 80.1525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.624436881918, Press = 0.415027693020483 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13120.763 -13120.763 -13272.356 -13272.356 293.26534 293.26534 68010.664 68010.664 -98.46052 -98.46052 39000 -13127.196 -13127.196 -13276.771 -13276.771 289.36352 289.36352 67913.946 67913.946 386.54257 386.54257 Loop time of 37.8476 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.513 hours/ns, 26.422 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 | 37.693 | 37.693 | 37.693 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021869 | 0.021869 | 0.021869 | 0.0 | 0.06 Output | 3.0047e-05 | 3.0047e-05 | 3.0047e-05 | 0.0 | 0.00 Modify | 0.122 | 0.122 | 0.122 | 0.0 | 0.32 Other | | 0.01104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320544 ave 320544 max 320544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320544 Ave neighs/atom = 80.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.703738688477, Press = -0.137655579685524 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13127.196 -13127.196 -13276.771 -13276.771 289.36352 289.36352 67913.946 67913.946 386.54257 386.54257 40000 -13123.774 -13123.774 -13275.097 -13275.097 292.74357 292.74357 68020.319 68020.319 -471.13362 -471.13362 Loop time of 37.8207 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.506 hours/ns, 26.441 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 | 37.666 | 37.666 | 37.666 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.06 Output | 5.1067e-05 | 5.1067e-05 | 5.1067e-05 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.32 Other | | 0.01109 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320862 ave 320862 max 320862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320862 Ave neighs/atom = 80.2155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.738496496232, Press = 0.178339651547995 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13123.774 -13123.774 -13275.097 -13275.097 292.74357 292.74357 68020.319 68020.319 -471.13362 -471.13362 41000 -13128.715 -13128.715 -13280.955 -13280.955 294.51759 294.51759 67811.562 67811.562 1063.3719 1063.3719 Loop time of 37.7602 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.489 hours/ns, 26.483 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 | 37.605 | 37.605 | 37.605 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021983 | 0.021983 | 0.021983 | 0.0 | 0.06 Output | 4.6447e-05 | 4.6447e-05 | 4.6447e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.32 Other | | 0.01103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320498 ave 320498 max 320498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320498 Ave neighs/atom = 80.1245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.765824828498, Press = 0.576548341529852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13128.715 -13128.715 -13280.955 -13280.955 294.51759 294.51759 67811.562 67811.562 1063.3719 1063.3719 42000 -13123.058 -13123.058 -13274.54 -13274.54 293.05252 293.05252 68062.106 68062.106 -833.9037 -833.9037 Loop time of 37.8254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.507 hours/ns, 26.437 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 | 37.671 | 37.671 | 37.671 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021889 | 0.021889 | 0.021889 | 0.0 | 0.06 Output | 3.0337e-05 | 3.0337e-05 | 3.0337e-05 | 0.0 | 0.00 Modify | 0.12195 | 0.12195 | 0.12195 | 0.0 | 0.32 Other | | 0.01099 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321020 ave 321020 max 321020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321020 Ave neighs/atom = 80.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78210523705, Press = -0.838764506659607 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13123.058 -13123.058 -13274.54 -13274.54 293.05252 293.05252 68062.106 68062.106 -833.9037 -833.9037 43000 -13126.491 -13126.491 -13278.033 -13278.033 293.16847 293.16847 67920.529 67920.529 255.22753 255.22753 Loop time of 37.7681 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.491 hours/ns, 26.477 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 | 37.613 | 37.613 | 37.613 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021849 | 0.021849 | 0.021849 | 0.0 | 0.06 Output | 5.1668e-05 | 5.1668e-05 | 5.1668e-05 | 0.0 | 0.00 Modify | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.32 Other | | 0.01106 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320370 ave 320370 max 320370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320370 Ave neighs/atom = 80.0925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.755312293614, Press = 0.483783459830724 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13126.491 -13126.491 -13278.033 -13278.033 293.16847 293.16847 67920.529 67920.529 255.22753 255.22753 44000 -13128.669 -13128.669 -13277.366 -13277.366 287.66404 287.66404 67946.944 67946.944 -31.994272 -31.994272 Loop time of 37.7628 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.490 hours/ns, 26.481 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 | 37.608 | 37.608 | 37.608 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021953 | 0.021953 | 0.021953 | 0.0 | 0.06 Output | 3.0077e-05 | 3.0077e-05 | 3.0077e-05 | 0.0 | 0.00 Modify | 0.12184 | 0.12184 | 0.12184 | 0.0 | 0.32 Other | | 0.01105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320590 ave 320590 max 320590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320590 Ave neighs/atom = 80.1475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.759950139222, Press = -0.196133054072117 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13128.669 -13128.669 -13277.366 -13277.366 287.66404 287.66404 67946.944 67946.944 -31.994272 -31.994272 45000 -13123.856 -13123.856 -13277.861 -13277.861 297.93417 297.93417 67955.658 67955.658 -57.807846 -57.807846 Loop time of 37.6919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.292 ns/day, 10.470 hours/ns, 26.531 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 | 37.537 | 37.537 | 37.537 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021853 | 0.021853 | 0.021853 | 0.0 | 0.06 Output | 6.877e-05 | 6.877e-05 | 6.877e-05 | 0.0 | 0.00 Modify | 0.12208 | 0.12208 | 0.12208 | 0.0 | 0.32 Other | | 0.01105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320612 ave 320612 max 320612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320612 Ave neighs/atom = 80.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.765180923384, Press = -0.289699478355367 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13123.856 -13123.856 -13277.861 -13277.861 297.93417 297.93417 67955.658 67955.658 -57.807846 -57.807846 46000 -13126.927 -13126.927 -13277.714 -13277.714 291.70802 291.70802 67968.504 67968.504 -254.25193 -254.25193 Loop time of 37.7059 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.474 hours/ns, 26.521 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 | 37.551 | 37.551 | 37.551 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021899 | 0.021899 | 0.021899 | 0.0 | 0.06 Output | 5.1327e-05 | 5.1327e-05 | 5.1327e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.32 Other | | 0.01105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320600 ave 320600 max 320600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320600 Ave neighs/atom = 80.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.798327104928, Press = 0.161847819752229 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13126.927 -13126.927 -13277.714 -13277.714 291.70802 291.70802 67968.504 67968.504 -254.25193 -254.25193 47000 -13125.084 -13125.084 -13278.878 -13278.878 297.52544 297.52544 67941.9 67941.9 -15.747372 -15.747372 Loop time of 37.7126 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.476 hours/ns, 26.516 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 | 37.558 | 37.558 | 37.558 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021875 | 0.021875 | 0.021875 | 0.0 | 0.06 Output | 3.0157e-05 | 3.0157e-05 | 3.0157e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.32 Other | | 0.01111 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320706 ave 320706 max 320706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320706 Ave neighs/atom = 80.1765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824359467235, Press = 0.0914396135391236 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13125.084 -13125.084 -13278.878 -13278.878 297.52544 297.52544 67941.9 67941.9 -15.747372 -15.747372 48000 -13124.653 -13124.653 -13277.9 -13277.9 296.46768 296.46768 67983.169 67983.169 -331.49686 -331.49686 Loop time of 37.7243 on 1 procs for 1000 steps with 4000 atoms Performance: 2.290 ns/day, 10.479 hours/ns, 26.508 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 | 37.569 | 37.569 | 37.569 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021892 | 0.021892 | 0.021892 | 0.0 | 0.06 Output | 5.1096e-05 | 5.1096e-05 | 5.1096e-05 | 0.0 | 0.00 Modify | 0.12184 | 0.12184 | 0.12184 | 0.0 | 0.32 Other | | 0.01107 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320602 ave 320602 max 320602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320602 Ave neighs/atom = 80.1505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828421907038, Press = -0.264837292003107 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13124.653 -13124.653 -13277.9 -13277.9 296.46768 296.46768 67983.169 67983.169 -331.49686 -331.49686 49000 -13124.881 -13124.881 -13276.583 -13276.583 293.4779 293.4779 67949.855 67949.855 85.324055 85.324055 Loop time of 37.7486 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.486 hours/ns, 26.491 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 | 37.594 | 37.594 | 37.594 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021919 | 0.021919 | 0.021919 | 0.0 | 0.06 Output | 4.0416e-05 | 4.0416e-05 | 4.0416e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.32 Other | | 0.01126 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320524 ave 320524 max 320524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320524 Ave neighs/atom = 80.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88839755165, Press = 0.0339150560708308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13124.881 -13124.881 -13276.583 -13276.583 293.4779 293.4779 67949.855 67949.855 85.324055 85.324055 50000 -13123.13 -13123.13 -13274.656 -13274.656 293.13726 293.13726 67955.697 67955.697 256.55586 256.55586 Loop time of 37.7031 on 1 procs for 1000 steps with 4000 atoms Performance: 2.292 ns/day, 10.473 hours/ns, 26.523 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 | 37.548 | 37.548 | 37.548 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021839 | 0.021839 | 0.021839 | 0.0 | 0.06 Output | 3.0357e-05 | 3.0357e-05 | 3.0357e-05 | 0.0 | 0.00 Modify | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.32 Other | | 0.01109 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320586 ave 320586 max 320586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320586 Ave neighs/atom = 80.1465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896835652478, Press = -0.271328587992864 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13123.13 -13123.13 -13274.656 -13274.656 293.13726 293.13726 67955.697 67955.697 256.55586 256.55586 51000 -13127.092 -13127.092 -13276.464 -13276.464 288.97091 288.97091 67989.736 67989.736 -356.46495 -356.46495 Loop time of 37.6882 on 1 procs for 1000 steps with 4000 atoms Performance: 2.292 ns/day, 10.469 hours/ns, 26.533 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 | 37.534 | 37.534 | 37.534 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.06 Output | 5.0606e-05 | 5.0606e-05 | 5.0606e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.32 Other | | 0.01107 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320558 ave 320558 max 320558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320558 Ave neighs/atom = 80.1395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938461118125, Press = -0.021467747551632 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13127.092 -13127.092 -13276.464 -13276.464 288.97091 288.97091 67989.736 67989.736 -356.46495 -356.46495 52000 -13122.221 -13122.221 -13275.668 -13275.668 296.85293 296.85293 67902.325 67902.325 688.90956 688.90956 Loop time of 37.6904 on 1 procs for 1000 steps with 4000 atoms Performance: 2.292 ns/day, 10.470 hours/ns, 26.532 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 | 37.536 | 37.536 | 37.536 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021906 | 0.021906 | 0.021906 | 0.0 | 0.06 Output | 7.2407e-05 | 7.2407e-05 | 7.2407e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.32 Other | | 0.01101 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320526 ave 320526 max 320526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320526 Ave neighs/atom = 80.1315 Neighbor list builds = 0 Dangerous builds = 0 67950.1202163421 LAMMPS calculation completed