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 = 3.6203867 3.6203867 3.6203867 Created orthogonal box = (0 0 0) to (36.203867 36.203867 36.203867) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.203867 36.203867 36.203867) create_atoms CPU = 0.008 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47453.1319343421 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_390178379548_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.806 -14018.806 -14160 -14160 273.15 273.15 47453.132 47453.132 3178.1465 3178.1465 1000 -13867.477 -13867.477 -14015.596 -14015.596 286.54657 286.54657 48100.673 48100.673 -985.32485 -985.32485 Loop time of 207.928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.758 hours/ns, 4.809 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.93 | 206.93 | 206.93 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.08 Output | 0.0002348 | 0.0002348 | 0.0002348 | 0.0 | 0.00 Modify | 0.7411 | 0.7411 | 0.7411 | 0.0 | 0.36 Other | | 0.1025 | | | 0.05 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13867.477 -13867.477 -14015.596 -14015.596 286.54657 286.54657 48100.673 48100.673 -985.32485 -985.32485 2000 -13878.63 -13878.63 -14023.447 -14023.447 280.15879 280.15879 48083.009 48083.009 -1053.2934 -1053.2934 Loop time of 229.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.655 hours/ns, 4.364 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.11 | 228.11 | 228.11 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16151 | 0.16151 | 0.16151 | 0.0 | 0.07 Output | 0.00028864 | 0.00028864 | 0.00028864 | 0.0 | 0.00 Modify | 0.78501 | 0.78501 | 0.78501 | 0.0 | 0.34 Other | | 0.1043 | | | 0.05 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: 311066 ave 311066 max 311066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311066 Ave neighs/atom = 77.7665 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13878.63 -13878.63 -14023.447 -14023.447 280.15879 280.15879 48083.009 48083.009 -1053.2934 -1053.2934 3000 -13873.307 -13873.307 -14020.37 -14020.37 284.5028 284.5028 48084.045 48084.045 -689.95849 -689.95849 Loop time of 233.961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 64.989 hours/ns, 4.274 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.84 | 232.84 | 232.84 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16755 | 0.16755 | 0.16755 | 0.0 | 0.07 Output | 0.00027374 | 0.00027374 | 0.00027374 | 0.0 | 0.00 Modify | 0.84619 | 0.84619 | 0.84619 | 0.0 | 0.36 Other | | 0.1093 | | | 0.05 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: 311320 ave 311320 max 311320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311320 Ave neighs/atom = 77.83 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13873.307 -13873.307 -14020.37 -14020.37 284.5028 284.5028 48084.045 48084.045 -689.95849 -689.95849 4000 -13877.172 -13877.172 -14019.442 -14019.442 275.23023 275.23023 48080.378 48080.378 -623.18251 -623.18251 Loop time of 212.402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 59.000 hours/ns, 4.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.43 | 211.43 | 211.43 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15293 | 0.15293 | 0.15293 | 0.0 | 0.07 Output | 0.00027344 | 0.00027344 | 0.00027344 | 0.0 | 0.00 Modify | 0.72091 | 0.72091 | 0.72091 | 0.0 | 0.34 Other | | 0.1 | | | 0.05 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: 311182 ave 311182 max 311182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311182 Ave neighs/atom = 77.7955 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13877.172 -13877.172 -14019.442 -14019.442 275.23023 275.23023 48080.378 48080.378 -623.18251 -623.18251 5000 -13876.405 -13876.405 -14018.659 -14018.659 275.20101 275.20101 48063.104 48063.104 -67.571818 -67.571818 Loop time of 200.614 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.726 hours/ns, 4.985 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.72 | 199.72 | 199.72 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14534 | 0.14534 | 0.14534 | 0.0 | 0.07 Output | 0.00024243 | 0.00024243 | 0.00024243 | 0.0 | 0.00 Modify | 0.65687 | 0.65687 | 0.65687 | 0.0 | 0.33 Other | | 0.09554 | | | 0.05 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: 311142 ave 311142 max 311142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311142 Ave neighs/atom = 77.7855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 276.870955284138, Press = 407.138521464965 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13876.405 -13876.405 -14018.659 -14018.659 275.20101 275.20101 48063.104 48063.104 -67.571818 -67.571818 6000 -13873.514 -13873.514 -14017.5 -14017.5 278.54998 278.54998 48013.811 48013.811 1644.2046 1644.2046 Loop time of 231.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.373 ns/day, 64.349 hours/ns, 4.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.54 | 230.54 | 230.54 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16348 | 0.16348 | 0.16348 | 0.0 | 0.07 Output | 0.00024482 | 0.00024482 | 0.00024482 | 0.0 | 0.00 Modify | 0.8428 | 0.8428 | 0.8428 | 0.0 | 0.36 Other | | 0.1074 | | | 0.05 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: 311144 ave 311144 max 311144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311144 Ave neighs/atom = 77.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.725241789811, Press = 24.4674579356956 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13873.514 -13873.514 -14017.5 -14017.5 278.54998 278.54998 48013.811 48013.811 1644.2046 1644.2046 7000 -13879.643 -13879.643 -14019.619 -14019.619 270.79245 270.79245 48058.833 48058.833 -40.843002 -40.843002 Loop time of 233.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.370 ns/day, 64.816 hours/ns, 4.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.22 | 232.22 | 232.22 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1639 | 0.1639 | 0.1639 | 0.0 | 0.07 Output | 0.00031058 | 0.00031058 | 0.00031058 | 0.0 | 0.00 Modify | 0.84967 | 0.84967 | 0.84967 | 0.0 | 0.36 Other | | 0.1065 | | | 0.05 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: 311330 ave 311330 max 311330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311330 Ave neighs/atom = 77.8325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.060676124233, Press = -17.6838450625872 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13879.643 -13879.643 -14019.619 -14019.619 270.79245 270.79245 48058.833 48058.833 -40.843002 -40.843002 8000 -13873.815 -13873.815 -14015.912 -14015.912 274.89735 274.89735 48118.887 48118.887 -1359.3339 -1359.3339 Loop time of 233.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 64.964 hours/ns, 4.276 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.74 | 232.74 | 232.74 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1651 | 0.1651 | 0.1651 | 0.0 | 0.07 Output | 0.00023191 | 0.00023191 | 0.00023191 | 0.0 | 0.00 Modify | 0.85549 | 0.85549 | 0.85549 | 0.0 | 0.37 Other | | 0.1064 | | | 0.05 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: 311292 ave 311292 max 311292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311292 Ave neighs/atom = 77.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.310967011477, Press = 3.95166622612121 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13873.815 -13873.815 -14015.912 -14015.912 274.89735 274.89735 48118.887 48118.887 -1359.3339 -1359.3339 9000 -13874.651 -13874.651 -14016.305 -14016.305 274.03891 274.03891 48085.293 48085.293 -495.52909 -495.52909 Loop time of 234.166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 65.046 hours/ns, 4.270 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.05 | 233.05 | 233.05 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1664 | 0.1664 | 0.1664 | 0.0 | 0.07 Output | 0.00029779 | 0.00029779 | 0.00029779 | 0.0 | 0.00 Modify | 0.84701 | 0.84701 | 0.84701 | 0.0 | 0.36 Other | | 0.106 | | | 0.05 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: 311046 ave 311046 max 311046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311046 Ave neighs/atom = 77.7615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.345131787683, Press = 10.5501502299288 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13874.651 -13874.651 -14016.305 -14016.305 274.03891 274.03891 48085.293 48085.293 -495.52909 -495.52909 10000 -13877.98 -13877.98 -14017.972 -14017.972 270.82277 270.82277 48047.054 48047.054 454.67497 454.67497 Loop time of 234.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.368 ns/day, 65.255 hours/ns, 4.257 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.79 | 233.79 | 233.79 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1658 | 0.1658 | 0.1658 | 0.0 | 0.07 Output | 0.00025248 | 0.00025248 | 0.00025248 | 0.0 | 0.00 Modify | 0.85241 | 0.85241 | 0.85241 | 0.0 | 0.36 Other | | 0.1062 | | | 0.05 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: 311104 ave 311104 max 311104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311104 Ave neighs/atom = 77.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.716289674585, Press = 5.25388786213978 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13877.98 -13877.98 -14017.972 -14017.972 270.82277 270.82277 48047.054 48047.054 454.67497 454.67497 11000 -13877.798 -13877.798 -14021.193 -14021.193 277.4079 277.4079 48085.773 48085.773 -909.89157 -909.89157 Loop time of 234.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 65.096 hours/ns, 4.267 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.22 | 233.22 | 233.22 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16462 | 0.16462 | 0.16462 | 0.0 | 0.07 Output | 0.00019128 | 0.00019128 | 0.00019128 | 0.0 | 0.00 Modify | 0.85224 | 0.85224 | 0.85224 | 0.0 | 0.36 Other | | 0.106 | | | 0.05 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: 311226 ave 311226 max 311226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311226 Ave neighs/atom = 77.8065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.611109849476, Press = 0.357800736465856 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13877.798 -13877.798 -14021.193 -14021.193 277.4079 277.4079 48085.773 48085.773 -909.89157 -909.89157 12000 -13874.398 -13874.398 -14016.754 -14016.754 275.39593 275.39593 48126.205 48126.205 -1617.6454 -1617.6454 Loop time of 210.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.489 hours/ns, 4.749 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.59 | 209.59 | 209.59 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.07 Output | 0.00030168 | 0.00030168 | 0.00030168 | 0.0 | 0.00 Modify | 0.71719 | 0.71719 | 0.71719 | 0.0 | 0.34 Other | | 0.09822 | | | 0.05 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: 311318 ave 311318 max 311318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311318 Ave neighs/atom = 77.8295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.607502826316, Press = 6.94994293438114 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13874.398 -13874.398 -14016.754 -14016.754 275.39593 275.39593 48126.205 48126.205 -1617.6454 -1617.6454 13000 -13876.277 -13876.277 -14016.754 -14016.754 271.76195 271.76195 48032.221 48032.221 1046.2711 1046.2711 Loop time of 235.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.368 ns/day, 65.301 hours/ns, 4.254 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.99 | 233.99 | 233.99 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16351 | 0.16351 | 0.16351 | 0.0 | 0.07 Output | 0.00019187 | 0.00019187 | 0.00019187 | 0.0 | 0.00 Modify | 0.82866 | 0.82866 | 0.82866 | 0.0 | 0.35 Other | | 0.1059 | | | 0.05 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: 311194 ave 311194 max 311194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311194 Ave neighs/atom = 77.7985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.513234372119, Press = 9.62088815607858 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13876.277 -13876.277 -14016.754 -14016.754 271.76195 271.76195 48032.221 48032.221 1046.2711 1046.2711 14000 -13872.562 -13872.562 -14015.248 -14015.248 276.03496 276.03496 48035.788 48035.788 1206.043 1206.043 Loop time of 201.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.974 hours/ns, 4.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.58 | 200.58 | 200.58 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14518 | 0.14518 | 0.14518 | 0.0 | 0.07 Output | 0.00046641 | 0.00046641 | 0.00046641 | 0.0 | 0.00 Modify | 0.67995 | 0.67995 | 0.67995 | 0.0 | 0.34 Other | | 0.09623 | | | 0.05 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: 311306 ave 311306 max 311306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311306 Ave neighs/atom = 77.8265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.642381451042, Press = 2.23105708034423 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13872.562 -13872.562 -14015.248 -14015.248 276.03496 276.03496 48035.788 48035.788 1206.043 1206.043 15000 -13875.919 -13875.919 -14019.217 -14019.217 277.22046 277.22046 48058.991 48058.991 115.59231 115.59231 Loop time of 197.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 54.990 hours/ns, 5.051 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.06 | 197.06 | 197.06 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14354 | 0.14354 | 0.14354 | 0.0 | 0.07 Output | 0.00019153 | 0.00019153 | 0.00019153 | 0.0 | 0.00 Modify | 0.66766 | 0.66766 | 0.66766 | 0.0 | 0.34 Other | | 0.09429 | | | 0.05 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: 311280 ave 311280 max 311280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311280 Ave neighs/atom = 77.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.634287458702, Press = 1.05417826429462 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13875.919 -13875.919 -14019.217 -14019.217 277.22046 277.22046 48058.991 48058.991 115.59231 115.59231 16000 -13875.239 -13875.239 -14018.031 -14018.031 276.24009 276.24009 48086.622 48086.622 -582.36153 -582.36153 Loop time of 198.235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.065 hours/ns, 5.045 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.33 | 197.33 | 197.33 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14398 | 0.14398 | 0.14398 | 0.0 | 0.07 Output | 0.00019268 | 0.00019268 | 0.00019268 | 0.0 | 0.00 Modify | 0.66672 | 0.66672 | 0.66672 | 0.0 | 0.34 Other | | 0.09483 | | | 0.05 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: 311272 ave 311272 max 311272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311272 Ave neighs/atom = 77.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.758221731397, Press = 1.2558397451479 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13875.239 -13875.239 -14018.031 -14018.031 276.24009 276.24009 48086.622 48086.622 -582.36153 -582.36153 17000 -13876.028 -13876.028 -14017.666 -14017.666 274.00943 274.00943 48085.25 48085.25 -530.5724 -530.5724 Loop time of 217.628 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.452 hours/ns, 4.595 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.58 | 216.58 | 216.58 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15665 | 0.15665 | 0.15665 | 0.0 | 0.07 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.78337 | 0.78337 | 0.78337 | 0.0 | 0.36 Other | | 0.1034 | | | 0.05 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: 311176 ave 311176 max 311176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311176 Ave neighs/atom = 77.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.799621640856, Press = 2.70925678864341 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13876.028 -13876.028 -14017.666 -14017.666 274.00943 274.00943 48085.25 48085.25 -530.5724 -530.5724 18000 -13880.368 -13880.368 -14021.638 -14021.638 273.29721 273.29721 48066.858 48066.858 -387.33729 -387.33729 Loop time of 233.893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 64.970 hours/ns, 4.275 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.76 | 232.76 | 232.76 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16459 | 0.16459 | 0.16459 | 0.0 | 0.07 Output | 0.00019104 | 0.00019104 | 0.00019104 | 0.0 | 0.00 Modify | 0.85773 | 0.85773 | 0.85773 | 0.0 | 0.37 Other | | 0.1087 | | | 0.05 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: 311274 ave 311274 max 311274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311274 Ave neighs/atom = 77.8185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.799212124167, Press = 3.48293113630963 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13880.368 -13880.368 -14021.638 -14021.638 273.29721 273.29721 48066.858 48066.858 -387.33729 -387.33729 19000 -13874.957 -13874.957 -14018.875 -14018.875 278.41873 278.41873 48022.517 48022.517 1325.0806 1325.0806 Loop time of 227.834 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.287 hours/ns, 4.389 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.75 | 226.75 | 226.75 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15988 | 0.15988 | 0.15988 | 0.0 | 0.07 Output | 0.00019518 | 0.00019518 | 0.00019518 | 0.0 | 0.00 Modify | 0.81988 | 0.81988 | 0.81988 | 0.0 | 0.36 Other | | 0.1049 | | | 0.05 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: 311286 ave 311286 max 311286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311286 Ave neighs/atom = 77.8215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.677940195371, Press = 2.55762104184258 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13874.957 -13874.957 -14018.875 -14018.875 278.41873 278.41873 48022.517 48022.517 1325.0806 1325.0806 20000 -13875.996 -13875.996 -14015.73 -14015.73 270.32624 270.32624 48036.759 48036.759 994.9998 994.9998 Loop time of 233.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 64.973 hours/ns, 4.275 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.78 | 232.78 | 232.78 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16425 | 0.16425 | 0.16425 | 0.0 | 0.07 Output | 0.00019327 | 0.00019327 | 0.00019327 | 0.0 | 0.00 Modify | 0.84941 | 0.84941 | 0.84941 | 0.0 | 0.36 Other | | 0.107 | | | 0.05 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: 311384 ave 311384 max 311384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311384 Ave neighs/atom = 77.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.580759098543, Press = -1.89324571193144 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13875.996 -13875.996 -14015.73 -14015.73 270.32624 270.32624 48036.759 48036.759 994.9998 994.9998 21000 -13876.179 -13876.179 -14016.332 -14016.332 271.13726 271.13726 48117.955 48117.955 -1435.4075 -1435.4075 Loop time of 233.866 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 64.963 hours/ns, 4.276 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.71 | 232.71 | 232.71 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16901 | 0.16901 | 0.16901 | 0.0 | 0.07 Output | 0.00031188 | 0.00031188 | 0.00031188 | 0.0 | 0.00 Modify | 0.88246 | 0.88246 | 0.88246 | 0.0 | 0.38 Other | | 0.1091 | | | 0.05 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: 311206 ave 311206 max 311206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311206 Ave neighs/atom = 77.8015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.577027765072, Press = 0.0930694617166389 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13876.179 -13876.179 -14016.332 -14016.332 271.13726 271.13726 48117.955 48117.955 -1435.4075 -1435.4075 22000 -13870.958 -13870.958 -14013.826 -14013.826 276.38886 276.38886 48094.053 48094.053 -435.44396 -435.44396 Loop time of 233.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 64.994 hours/ns, 4.274 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.81 | 232.81 | 232.81 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16863 | 0.16863 | 0.16863 | 0.0 | 0.07 Output | 0.00032041 | 0.00032041 | 0.00032041 | 0.0 | 0.00 Modify | 0.88568 | 0.88568 | 0.88568 | 0.0 | 0.38 Other | | 0.1098 | | | 0.05 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: 311248 ave 311248 max 311248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311248 Ave neighs/atom = 77.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.577405541838, Press = 2.43826944228512 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13870.958 -13870.958 -14013.826 -14013.826 276.38886 276.38886 48094.053 48094.053 -435.44396 -435.44396 23000 -13876.96 -13876.96 -14018.789 -14018.789 274.377 274.377 48044.347 48044.347 529.47707 529.47707 Loop time of 233.894 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 64.971 hours/ns, 4.275 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.77 | 232.77 | 232.77 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16519 | 0.16519 | 0.16519 | 0.0 | 0.07 Output | 0.00027371 | 0.00027371 | 0.00027371 | 0.0 | 0.00 Modify | 0.85221 | 0.85221 | 0.85221 | 0.0 | 0.36 Other | | 0.1057 | | | 0.05 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: 311040 ave 311040 max 311040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311040 Ave neighs/atom = 77.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.640244862472, Press = 2.54779040596863 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13876.96 -13876.96 -14018.789 -14018.789 274.377 274.377 48044.347 48044.347 529.47707 529.47707 24000 -13871.403 -13871.403 -14013.101 -14013.101 274.12417 274.12417 48050.36 48050.36 911.90339 911.90339 Loop time of 228.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.497 hours/ns, 4.375 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.52 | 227.52 | 227.52 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15869 | 0.15869 | 0.15869 | 0.0 | 0.07 Output | 0.00019471 | 0.00019471 | 0.00019471 | 0.0 | 0.00 Modify | 0.80407 | 0.80407 | 0.80407 | 0.0 | 0.35 Other | | 0.1026 | | | 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: 311208 ave 311208 max 311208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311208 Ave neighs/atom = 77.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.679753363567, Press = 0.712156079026875 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13871.403 -13871.403 -14013.101 -14013.101 274.12417 274.12417 48050.36 48050.36 911.90339 911.90339 25000 -13876.992 -13876.992 -14017.869 -14017.869 272.53476 272.53476 48075.387 48075.387 -258.66717 -258.66717 Loop time of 228.347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.430 hours/ns, 4.379 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.26 | 227.26 | 227.26 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15904 | 0.15904 | 0.15904 | 0.0 | 0.07 Output | 0.00019355 | 0.00019355 | 0.00019355 | 0.0 | 0.00 Modify | 0.81959 | 0.81959 | 0.81959 | 0.0 | 0.36 Other | | 0.1053 | | | 0.05 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: 311184 ave 311184 max 311184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311184 Ave neighs/atom = 77.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.699007536976, Press = 0.305829084204725 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13876.992 -13876.992 -14017.869 -14017.869 272.53476 272.53476 48075.387 48075.387 -258.66717 -258.66717 26000 -13873.897 -13873.897 -14015.748 -14015.748 274.4205 274.4205 48089.174 48089.174 -505.13819 -505.13819 Loop time of 232.526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.372 ns/day, 64.590 hours/ns, 4.301 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.41 | 231.41 | 231.41 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.07 Output | 0.00019302 | 0.00019302 | 0.00019302 | 0.0 | 0.00 Modify | 0.8458 | 0.8458 | 0.8458 | 0.0 | 0.36 Other | | 0.1068 | | | 0.05 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: 311238 ave 311238 max 311238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311238 Ave neighs/atom = 77.8095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.665262377335, Press = 1.07765954139739 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13873.897 -13873.897 -14015.748 -14015.748 274.4205 274.4205 48089.174 48089.174 -505.13819 -505.13819 27000 -13876.042 -13876.042 -14015.285 -14015.285 269.37476 269.37476 48041.922 48041.922 857.91891 857.91891 Loop time of 232.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.371 ns/day, 64.609 hours/ns, 4.299 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.45 | 231.45 | 231.45 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16457 | 0.16457 | 0.16457 | 0.0 | 0.07 Output | 0.00019204 | 0.00019204 | 0.00019204 | 0.0 | 0.00 Modify | 0.86448 | 0.86448 | 0.86448 | 0.0 | 0.37 Other | | 0.1079 | | | 0.05 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: 311142 ave 311142 max 311142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311142 Ave neighs/atom = 77.7855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.710784522765, Press = 2.0515329875127 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13876.042 -13876.042 -14015.285 -14015.285 269.37476 269.37476 48041.922 48041.922 857.91891 857.91891 28000 -13873.077 -13873.077 -14016.41 -14016.41 277.28768 277.28768 48012.251 48012.251 1719.9325 1719.9325 Loop time of 222.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.728 hours/ns, 4.500 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.17 | 221.17 | 221.17 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15645 | 0.15645 | 0.15645 | 0.0 | 0.07 Output | 0.00019215 | 0.00019215 | 0.00019215 | 0.0 | 0.00 Modify | 0.79101 | 0.79101 | 0.79101 | 0.0 | 0.36 Other | | 0.1039 | | | 0.05 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: 311156 ave 311156 max 311156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311156 Ave neighs/atom = 77.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.688513692949, Press = -0.189446257508537 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13873.077 -13873.077 -14016.41 -14016.41 277.28768 277.28768 48012.251 48012.251 1719.9325 1719.9325 29000 -13876.141 -13876.141 -14014.039 -14014.039 266.77312 266.77312 48102.635 48102.635 -852.25403 -852.25403 Loop time of 234.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.368 ns/day, 65.277 hours/ns, 4.255 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.88 | 233.88 | 233.88 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16289 | 0.16289 | 0.16289 | 0.0 | 0.07 Output | 0.00025329 | 0.00025329 | 0.00025329 | 0.0 | 0.00 Modify | 0.84297 | 0.84297 | 0.84297 | 0.0 | 0.36 Other | | 0.1067 | | | 0.05 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: 311220 ave 311220 max 311220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311220 Ave neighs/atom = 77.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.677809786709, Press = -0.917298107523442 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13876.141 -13876.141 -14014.039 -14014.039 266.77312 266.77312 48102.635 48102.635 -852.25403 -852.25403 30000 -13877.602 -13877.602 -14018.294 -14018.294 272.17751 272.17751 48098.517 48098.517 -1090.652 -1090.652 Loop time of 221.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.442 hours/ns, 4.521 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.15 | 220.15 | 220.15 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15599 | 0.15599 | 0.15599 | 0.0 | 0.07 Output | 0.00019191 | 0.00019191 | 0.00019191 | 0.0 | 0.00 Modify | 0.78253 | 0.78253 | 0.78253 | 0.0 | 0.35 Other | | 0.1034 | | | 0.05 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: 311002 ave 311002 max 311002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311002 Ave neighs/atom = 77.7505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.705640128393, Press = 1.38911355991302 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13877.602 -13877.602 -14018.294 -14018.294 272.17751 272.17751 48098.517 48098.517 -1090.652 -1090.652 31000 -13875.298 -13875.298 -14016.261 -14016.261 272.70358 272.70358 48079.857 48079.857 -282.52595 -282.52595 Loop time of 206.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.402 hours/ns, 4.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.67 | 205.67 | 205.67 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14835 | 0.14835 | 0.14835 | 0.0 | 0.07 Output | 0.00019332 | 0.00019332 | 0.00019332 | 0.0 | 0.00 Modify | 0.72603 | 0.72603 | 0.72603 | 0.0 | 0.35 Other | | 0.09883 | | | 0.05 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: 311218 ave 311218 max 311218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311218 Ave neighs/atom = 77.8045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.691068591506, Press = 1.60107094458486 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13875.298 -13875.298 -14016.261 -14016.261 272.70358 272.70358 48079.857 48079.857 -282.52595 -282.52595 32000 -13878.44 -13878.44 -14018.407 -14018.407 270.77541 270.77541 48068.316 48068.316 -135.4306 -135.4306 Loop time of 232.477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.372 ns/day, 64.577 hours/ns, 4.302 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.37 | 231.37 | 231.37 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16354 | 0.16354 | 0.16354 | 0.0 | 0.07 Output | 0.00019542 | 0.00019542 | 0.00019542 | 0.0 | 0.00 Modify | 0.83865 | 0.83865 | 0.83865 | 0.0 | 0.36 Other | | 0.106 | | | 0.05 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: 311184 ave 311184 max 311184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311184 Ave neighs/atom = 77.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.681513345282, Press = 1.25136566447466 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13878.44 -13878.44 -14018.407 -14018.407 270.77541 270.77541 48068.316 48068.316 -135.4306 -135.4306 33000 -13871.908 -13871.908 -14016.368 -14016.368 279.4677 279.4677 48049.746 48049.746 673.46296 673.46296 Loop time of 234.412 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 65.114 hours/ns, 4.266 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 | 233.29 | 233.29 | 233.29 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16623 | 0.16623 | 0.16623 | 0.0 | 0.07 Output | 0.000196 | 0.000196 | 0.000196 | 0.0 | 0.00 Modify | 0.85223 | 0.85223 | 0.85223 | 0.0 | 0.36 Other | | 0.1074 | | | 0.05 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: 311182 ave 311182 max 311182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311182 Ave neighs/atom = 77.7955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.708269089457, Press = 1.18723193692296 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13871.908 -13871.908 -14016.368 -14016.368 279.4677 279.4677 48049.746 48049.746 673.46296 673.46296 34000 -13877.652 -13877.652 -14018.706 -14018.706 272.87922 272.87922 48055.985 48055.985 131.93739 131.93739 Loop time of 233.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 64.982 hours/ns, 4.275 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.76 | 232.76 | 232.76 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17139 | 0.17139 | 0.17139 | 0.0 | 0.07 Output | 0.00024861 | 0.00024861 | 0.00024861 | 0.0 | 0.00 Modify | 0.89161 | 0.89161 | 0.89161 | 0.0 | 0.38 Other | | 0.1115 | | | 0.05 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: 311170 ave 311170 max 311170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311170 Ave neighs/atom = 77.7925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.7008737912, Press = -0.401547157882205 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13877.652 -13877.652 -14018.706 -14018.706 272.87922 272.87922 48055.985 48055.985 131.93739 131.93739 35000 -13876.648 -13876.648 -14019.154 -14019.154 275.68669 275.68669 48155.414 48155.414 -2680.0557 -2680.0557 Loop time of 234.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 65.044 hours/ns, 4.271 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 | 233.04 | 233.04 | 233.04 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16441 | 0.16441 | 0.16441 | 0.0 | 0.07 Output | 0.00019324 | 0.00019324 | 0.00019324 | 0.0 | 0.00 Modify | 0.85035 | 0.85035 | 0.85035 | 0.0 | 0.36 Other | | 0.1081 | | | 0.05 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: 311216 ave 311216 max 311216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311216 Ave neighs/atom = 77.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.688466841433, Press = -0.0675475375350538 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13876.648 -13876.648 -14019.154 -14019.154 275.68669 275.68669 48155.414 48155.414 -2680.0557 -2680.0557 36000 -13874.082 -13874.082 -14016.953 -14016.953 276.39332 276.39332 48095.195 48095.195 -779.55677 -779.55677 Loop time of 208.509 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.919 hours/ns, 4.796 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.54 | 207.54 | 207.54 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.07 Output | 0.00019178 | 0.00019178 | 0.00019178 | 0.0 | 0.00 Modify | 0.72423 | 0.72423 | 0.72423 | 0.0 | 0.35 Other | | 0.09763 | | | 0.05 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: 311184 ave 311184 max 311184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311184 Ave neighs/atom = 77.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.65463513652, Press = 2.67854153555488 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13874.082 -13874.082 -14016.953 -14016.953 276.39332 276.39332 48095.195 48095.195 -779.55677 -779.55677 37000 -13878.576 -13878.576 -14020.141 -14020.141 273.86679 273.86679 48044.617 48044.617 434.07869 434.07869 Loop time of 198.028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.008 hours/ns, 5.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.12 | 197.12 | 197.12 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1436 | 0.1436 | 0.1436 | 0.0 | 0.07 Output | 0.00023499 | 0.00023499 | 0.00023499 | 0.0 | 0.00 Modify | 0.66797 | 0.66797 | 0.66797 | 0.0 | 0.34 Other | | 0.09273 | | | 0.05 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: 311122 ave 311122 max 311122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311122 Ave neighs/atom = 77.7805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.604177176744, Press = 0.883134503243534 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13878.576 -13878.576 -14020.141 -14020.141 273.86679 273.86679 48044.617 48044.617 434.07869 434.07869 38000 -13872.876 -13872.876 -14015.164 -14015.164 275.26588 275.26588 48075.781 48075.781 63.784017 63.784017 Loop time of 198.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.089 hours/ns, 5.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.41 | 197.41 | 197.41 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14309 | 0.14309 | 0.14309 | 0.0 | 0.07 Output | 0.00019283 | 0.00019283 | 0.00019283 | 0.0 | 0.00 Modify | 0.66957 | 0.66957 | 0.66957 | 0.0 | 0.34 Other | | 0.09333 | | | 0.05 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: 311282 ave 311282 max 311282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311282 Ave neighs/atom = 77.8205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.545907544068, Press = 0.0980513787030211 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13872.876 -13872.876 -14015.164 -14015.164 275.26588 275.26588 48075.781 48075.781 63.784017 63.784017 39000 -13878.436 -13878.436 -14018.467 -14018.467 270.89867 270.89867 48092.385 48092.385 -804.47148 -804.47148 Loop time of 198.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.078 hours/ns, 5.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.38 | 197.38 | 197.38 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14328 | 0.14328 | 0.14328 | 0.0 | 0.07 Output | 0.00019436 | 0.00019436 | 0.00019436 | 0.0 | 0.00 Modify | 0.66912 | 0.66912 | 0.66912 | 0.0 | 0.34 Other | | 0.09344 | | | 0.05 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: 311190 ave 311190 max 311190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311190 Ave neighs/atom = 77.7975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.526080689704, Press = 0.130464065594002 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13878.436 -13878.436 -14018.467 -14018.467 270.89867 270.89867 48092.385 48092.385 -804.47148 -804.47148 40000 -13874.124 -13874.124 -14013.831 -14013.831 270.27303 270.27303 48118.26 48118.26 -1196.7405 -1196.7405 Loop time of 233.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.370 ns/day, 64.944 hours/ns, 4.277 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.68 | 232.68 | 232.68 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16483 | 0.16483 | 0.16483 | 0.0 | 0.07 Output | 0.00032397 | 0.00032397 | 0.00032397 | 0.0 | 0.00 Modify | 0.84867 | 0.84867 | 0.84867 | 0.0 | 0.36 Other | | 0.107 | | | 0.05 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: 311238 ave 311238 max 311238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311238 Ave neighs/atom = 77.8095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.54776818435, Press = 1.27994204242573 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13874.124 -13874.124 -14013.831 -14013.831 270.27303 270.27303 48118.26 48118.26 -1196.7405 -1196.7405 41000 -13877.567 -13877.567 -14019.283 -14019.283 274.15917 274.15917 48032.836 48032.836 832.85691 832.85691 Loop time of 233.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 64.978 hours/ns, 4.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.84 | 232.84 | 232.84 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16039 | 0.16039 | 0.16039 | 0.0 | 0.07 Output | 0.00019524 | 0.00019524 | 0.00019524 | 0.0 | 0.00 Modify | 0.81876 | 0.81876 | 0.81876 | 0.0 | 0.35 Other | | 0.1052 | | | 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: 311140 ave 311140 max 311140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311140 Ave neighs/atom = 77.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.577830298317, Press = 2.019172787662 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13877.567 -13877.567 -14019.283 -14019.283 274.15917 274.15917 48032.836 48032.836 832.85691 832.85691 42000 -13872.044 -13872.044 -14013.351 -14013.351 273.36942 273.36942 48041.239 48041.239 1160.4363 1160.4363 Loop time of 220.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.379 hours/ns, 4.526 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.95 | 219.95 | 219.95 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15257 | 0.15257 | 0.15257 | 0.0 | 0.07 Output | 0.00019228 | 0.00019228 | 0.00019228 | 0.0 | 0.00 Modify | 0.75951 | 0.75951 | 0.75951 | 0.0 | 0.34 Other | | 0.1016 | | | 0.05 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: 311254 ave 311254 max 311254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311254 Ave neighs/atom = 77.8135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.590701924504, Press = 0.0944447650620341 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13872.044 -13872.044 -14013.351 -14013.351 273.36942 273.36942 48041.239 48041.239 1160.4363 1160.4363 43000 -13877.249 -13877.249 -14017.27 -14017.27 270.88036 270.88036 48087.977 48087.977 -606.6827 -606.6827 Loop time of 198.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.261 hours/ns, 5.027 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.03 | 198.03 | 198.03 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14393 | 0.14393 | 0.14393 | 0.0 | 0.07 Output | 0.00019471 | 0.00019471 | 0.00019471 | 0.0 | 0.00 Modify | 0.67342 | 0.67342 | 0.67342 | 0.0 | 0.34 Other | | 0.0959 | | | 0.05 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: 311072 ave 311072 max 311072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311072 Ave neighs/atom = 77.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.608613422854, Press = -0.0994746614493528 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13877.249 -13877.249 -14017.27 -14017.27 270.88036 270.88036 48087.977 48087.977 -606.6827 -606.6827 44000 -13869.297 -13869.297 -14013.62 -14013.62 279.20344 279.20344 48151.447 48151.447 -1961.7133 -1961.7133 Loop time of 211.172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.659 hours/ns, 4.735 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.18 | 210.18 | 210.18 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15145 | 0.15145 | 0.15145 | 0.0 | 0.07 Output | 0.00019265 | 0.00019265 | 0.00019265 | 0.0 | 0.00 Modify | 0.74019 | 0.74019 | 0.74019 | 0.0 | 0.35 Other | | 0.1004 | | | 0.05 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: 311290 ave 311290 max 311290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311290 Ave neighs/atom = 77.8225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.616551598055, Press = 1.04964909856258 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13869.297 -13869.297 -14013.62 -14013.62 279.20344 279.20344 48151.447 48151.447 -1961.7133 -1961.7133 45000 -13875.676 -13875.676 -14015.475 -14015.475 270.44916 270.44916 48056.8 48056.8 434.51934 434.51934 Loop time of 201.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 56.001 hours/ns, 4.960 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.68 | 200.68 | 200.68 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14264 | 0.14264 | 0.14264 | 0.0 | 0.07 Output | 0.0002386 | 0.0002386 | 0.0002386 | 0.0 | 0.00 Modify | 0.68691 | 0.68691 | 0.68691 | 0.0 | 0.34 Other | | 0.09717 | | | 0.05 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: 311098 ave 311098 max 311098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311098 Ave neighs/atom = 77.7745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.653771134898, Press = 2.48047953636901 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13875.676 -13875.676 -14015.475 -14015.475 270.44916 270.44916 48056.8 48056.8 434.51934 434.51934 46000 -13877.206 -13877.206 -14018.26 -14018.26 272.87799 272.87799 48028.659 48028.659 980.14733 980.14733 Loop time of 200.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.743 hours/ns, 4.983 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.75 | 199.75 | 199.75 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14252 | 0.14252 | 0.14252 | 0.0 | 0.07 Output | 0.00019029 | 0.00019029 | 0.00019029 | 0.0 | 0.00 Modify | 0.68344 | 0.68344 | 0.68344 | 0.0 | 0.34 Other | | 0.09757 | | | 0.05 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: 311190 ave 311190 max 311190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311190 Ave neighs/atom = 77.7975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.626220519404, Press = 0.869918680322194 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13877.206 -13877.206 -14018.26 -14018.26 272.87799 272.87799 48028.659 48028.659 980.14733 980.14733 47000 -13873.89 -13873.89 -14016.48 -14016.48 275.85047 275.85047 48069.008 48069.008 76.14266 76.14266 Loop time of 232.399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.372 ns/day, 64.555 hours/ns, 4.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.29 | 231.29 | 231.29 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.07 Output | 0.00019568 | 0.00019568 | 0.00019568 | 0.0 | 0.00 Modify | 0.84034 | 0.84034 | 0.84034 | 0.0 | 0.36 Other | | 0.1061 | | | 0.05 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: 311290 ave 311290 max 311290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311290 Ave neighs/atom = 77.8225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.608092361502, Press = 0.192553565582522 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13873.89 -13873.89 -14016.48 -14016.48 275.85047 275.85047 48069.008 48069.008 76.14266 76.14266 48000 -13879.673 -13879.673 -14018.975 -14018.975 269.49036 269.49036 48068.879 48068.879 -277.58765 -277.58765 Loop time of 232.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.371 ns/day, 64.609 hours/ns, 4.299 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.48 | 231.48 | 231.48 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16102 | 0.16102 | 0.16102 | 0.0 | 0.07 Output | 0.00024626 | 0.00024626 | 0.00024626 | 0.0 | 0.00 Modify | 0.84298 | 0.84298 | 0.84298 | 0.0 | 0.36 Other | | 0.1071 | | | 0.05 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: 311198 ave 311198 max 311198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311198 Ave neighs/atom = 77.7995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.572282045759, Press = 0.733247809342254 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13879.673 -13879.673 -14018.975 -14018.975 269.49036 269.49036 48068.879 48068.879 -277.58765 -277.58765 49000 -13875.64 -13875.64 -14016.508 -14016.508 272.51799 272.51799 48066.154 48066.154 124.17179 124.17179 Loop time of 232.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.372 ns/day, 64.581 hours/ns, 4.301 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.38 | 231.38 | 231.38 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16081 | 0.16081 | 0.16081 | 0.0 | 0.07 Output | 0.00019309 | 0.00019309 | 0.00019309 | 0.0 | 0.00 Modify | 0.846 | 0.846 | 0.846 | 0.0 | 0.36 Other | | 0.1072 | | | 0.05 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: 311214 ave 311214 max 311214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311214 Ave neighs/atom = 77.8035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.544622624848, Press = 0.758743290613085 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13875.64 -13875.64 -14016.508 -14016.508 272.51799 272.51799 48066.154 48066.154 124.17179 124.17179 50000 -13871.75 -13871.75 -14014.754 -14014.754 276.65021 276.65021 48056.977 48056.977 558.04251 558.04251 Loop time of 209.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.062 hours/ns, 4.784 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.05 | 208.05 | 208.05 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.07 Output | 0.0001916 | 0.0001916 | 0.0001916 | 0.0 | 0.00 Modify | 0.72205 | 0.72205 | 0.72205 | 0.0 | 0.35 Other | | 0.09933 | | | 0.05 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: 311276 ave 311276 max 311276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311276 Ave neighs/atom = 77.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.520167832129, Press = 0.707985329333631 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13871.75 -13871.75 -14014.754 -14014.754 276.65021 276.65021 48056.977 48056.977 558.04251 558.04251 51000 -13874.978 -13874.978 -14017.15 -14017.15 275.04059 275.04059 48040.687 48040.687 832.76737 832.76737 Loop time of 199.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.321 hours/ns, 5.021 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.25 | 198.25 | 198.25 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14075 | 0.14075 | 0.14075 | 0.0 | 0.07 Output | 0.00023998 | 0.00023998 | 0.00023998 | 0.0 | 0.00 Modify | 0.6709 | 0.6709 | 0.6709 | 0.0 | 0.34 Other | | 0.09602 | | | 0.05 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: 311192 ave 311192 max 311192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311192 Ave neighs/atom = 77.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.551568918754, Press = 0.224638393274983 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13874.978 -13874.978 -14017.15 -14017.15 275.04059 275.04059 48040.687 48040.687 832.76737 832.76737 52000 -13873.845 -13873.845 -14015.389 -14015.389 273.82633 273.82633 48084.484 48084.484 -266.27237 -266.27237 Loop time of 198.964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.268 hours/ns, 5.026 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.05 | 198.05 | 198.05 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1425 | 0.1425 | 0.1425 | 0.0 | 0.07 Output | 0.00049779 | 0.00049779 | 0.00049779 | 0.0 | 0.00 Modify | 0.67135 | 0.67135 | 0.67135 | 0.0 | 0.34 Other | | 0.09534 | | | 0.05 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: 311228 ave 311228 max 311228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311228 Ave neighs/atom = 77.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.556780939708, Press = -0.558487299739425 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13873.845 -13873.845 -14015.389 -14015.389 273.82633 273.82633 48084.484 48084.484 -266.27237 -266.27237 53000 -13878.65 -13878.65 -14018.101 -14018.101 269.77686 269.77686 48127.186 48127.186 -1838.9512 -1838.9512 Loop time of 197.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.824 hours/ns, 5.067 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.46 | 196.46 | 196.46 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14014 | 0.14014 | 0.14014 | 0.0 | 0.07 Output | 0.00019331 | 0.00019331 | 0.00019331 | 0.0 | 0.00 Modify | 0.66521 | 0.66521 | 0.66521 | 0.0 | 0.34 Other | | 0.09642 | | | 0.05 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: 311170 ave 311170 max 311170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311170 Ave neighs/atom = 77.7925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.55349563988, Press = 0.47576450893021 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13878.65 -13878.65 -14018.101 -14018.101 269.77686 269.77686 48127.186 48127.186 -1838.9512 -1838.9512 54000 -13875.605 -13875.605 -14017.928 -14017.928 275.33438 275.33438 48058.103 48058.103 130.09998 130.09998 Loop time of 197.766 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.935 hours/ns, 5.056 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.85 | 196.85 | 196.85 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14309 | 0.14309 | 0.14309 | 0.0 | 0.07 Output | 0.00019327 | 0.00019327 | 0.00019327 | 0.0 | 0.00 Modify | 0.67235 | 0.67235 | 0.67235 | 0.0 | 0.34 Other | | 0.09616 | | | 0.05 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: 311164 ave 311164 max 311164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311164 Ave neighs/atom = 77.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.574030615995, Press = 1.40422753731806 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13875.605 -13875.605 -14017.928 -14017.928 275.33438 275.33438 48058.103 48058.103 130.09998 130.09998 55000 -13874.035 -13874.035 -14019.199 -14019.199 280.82895 280.82895 48037.145 48037.145 775.623 775.623 Loop time of 197.912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.976 hours/ns, 5.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197 | 197 | 197 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14297 | 0.14297 | 0.14297 | 0.0 | 0.07 Output | 0.00019853 | 0.00019853 | 0.00019853 | 0.0 | 0.00 Modify | 0.67399 | 0.67399 | 0.67399 | 0.0 | 0.34 Other | | 0.09645 | | | 0.05 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: 311098 ave 311098 max 311098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311098 Ave neighs/atom = 77.7745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.57154998672, Press = 0.287163999572777 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13874.035 -13874.035 -14019.199 -14019.199 280.82895 280.82895 48037.145 48037.145 775.623 775.623 56000 -13877.836 -13877.836 -14020.094 -14020.094 275.20727 275.20727 48062.676 48062.676 -66.701689 -66.701689 Loop time of 197.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.785 hours/ns, 5.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.32 | 196.32 | 196.32 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14315 | 0.14315 | 0.14315 | 0.0 | 0.07 Output | 0.00019511 | 0.00019511 | 0.00019511 | 0.0 | 0.00 Modify | 0.67072 | 0.67072 | 0.67072 | 0.0 | 0.34 Other | | 0.09625 | | | 0.05 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: 311298 ave 311298 max 311298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311298 Ave neighs/atom = 77.8245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.582069934277, Press = -0.0142810574949291 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13877.836 -13877.836 -14020.094 -14020.094 275.20727 275.20727 48062.676 48062.676 -66.701689 -66.701689 57000 -13876.977 -13876.977 -14016.765 -14016.765 270.42879 270.42879 48102.432 48102.432 -944.6894 -944.6894 Loop time of 197.387 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.830 hours/ns, 5.066 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.48 | 196.48 | 196.48 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14217 | 0.14217 | 0.14217 | 0.0 | 0.07 Output | 0.00024686 | 0.00024686 | 0.00024686 | 0.0 | 0.00 Modify | 0.67032 | 0.67032 | 0.67032 | 0.0 | 0.34 Other | | 0.09631 | | | 0.05 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: 311288 ave 311288 max 311288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311288 Ave neighs/atom = 77.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.598164942283, Press = 0.164296810818442 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13876.977 -13876.977 -14016.765 -14016.765 270.42879 270.42879 48102.432 48102.432 -944.6894 -944.6894 58000 -13875.877 -13875.877 -14017.509 -14017.509 273.99573 273.99573 48085.342 48085.342 -553.8456 -553.8456 Loop time of 197.244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.790 hours/ns, 5.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.33 | 196.33 | 196.33 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14319 | 0.14319 | 0.14319 | 0.0 | 0.07 Output | 0.00019689 | 0.00019689 | 0.00019689 | 0.0 | 0.00 Modify | 0.66982 | 0.66982 | 0.66982 | 0.0 | 0.34 Other | | 0.09659 | | | 0.05 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: 311168 ave 311168 max 311168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311168 Ave neighs/atom = 77.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.600705612883, Press = 0.945948476476302 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13875.877 -13875.877 -14017.509 -14017.509 273.99573 273.99573 48085.342 48085.342 -553.8456 -553.8456 59000 -13879.204 -13879.204 -14020.828 -14020.828 273.98126 273.98126 48005.809 48005.809 1527.5475 1527.5475 Loop time of 196.964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.712 hours/ns, 5.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.06 | 196.06 | 196.06 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14192 | 0.14192 | 0.14192 | 0.0 | 0.07 Output | 0.00019241 | 0.00019241 | 0.00019241 | 0.0 | 0.00 Modify | 0.66989 | 0.66989 | 0.66989 | 0.0 | 0.34 Other | | 0.09682 | | | 0.05 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: 311118 ave 311118 max 311118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311118 Ave neighs/atom = 77.7795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.583118712788, Press = 1.21825455032152 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13879.204 -13879.204 -14020.828 -14020.828 273.98126 273.98126 48005.809 48005.809 1527.5475 1527.5475 60000 -13874.274 -13874.274 -14018.06 -14018.06 278.16322 278.16322 48010.156 48010.156 1633.3559 1633.3559 Loop time of 198.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.007 hours/ns, 5.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.11 | 197.11 | 197.11 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14262 | 0.14262 | 0.14262 | 0.0 | 0.07 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.67648 | 0.67648 | 0.67648 | 0.0 | 0.34 Other | | 0.09663 | | | 0.05 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: 311390 ave 311390 max 311390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311390 Ave neighs/atom = 77.8475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.559329166751, Press = -0.123866567862552 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13874.274 -13874.274 -14018.06 -14018.06 278.16322 278.16322 48010.156 48010.156 1633.3559 1633.3559 61000 -13876.504 -13876.504 -14016.001 -14016.001 269.86672 269.86672 48074.823 48074.823 -224.72889 -224.72889 Loop time of 197.504 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.862 hours/ns, 5.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.59 | 196.59 | 196.59 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14193 | 0.14193 | 0.14193 | 0.0 | 0.07 Output | 0.00023967 | 0.00023967 | 0.00023967 | 0.0 | 0.00 Modify | 0.67247 | 0.67247 | 0.67247 | 0.0 | 0.34 Other | | 0.09616 | | | 0.05 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: 311206 ave 311206 max 311206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311206 Ave neighs/atom = 77.8015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.546986383923, Press = -0.047816377802818 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13876.504 -13876.504 -14016.001 -14016.001 269.86672 269.86672 48074.823 48074.823 -224.72889 -224.72889 62000 -13872.903 -13872.903 -14016.166 -14016.166 277.15227 277.15227 48089.034 48089.034 -536.23078 -536.23078 Loop time of 197.075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.743 hours/ns, 5.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.17 | 196.17 | 196.17 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14212 | 0.14212 | 0.14212 | 0.0 | 0.07 Output | 0.00019361 | 0.00019361 | 0.00019361 | 0.0 | 0.00 Modify | 0.67056 | 0.67056 | 0.67056 | 0.0 | 0.34 Other | | 0.09613 | | | 0.05 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: 311168 ave 311168 max 311168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311168 Ave neighs/atom = 77.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.531069795302, Press = 0.400957063571111 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13872.903 -13872.903 -14016.166 -14016.166 277.15227 277.15227 48089.034 48089.034 -536.23078 -536.23078 63000 -13876.98 -13876.98 -14017.932 -14017.932 272.68069 272.68069 48064.993 48064.993 -73.117439 -73.117439 Loop time of 197.205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.779 hours/ns, 5.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.3 | 196.3 | 196.3 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14243 | 0.14243 | 0.14243 | 0.0 | 0.07 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.67013 | 0.67013 | 0.67013 | 0.0 | 0.34 Other | | 0.09658 | | | 0.05 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: 311110 ave 311110 max 311110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311110 Ave neighs/atom = 77.7775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.534676608308, Press = 0.459287768006096 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13876.98 -13876.98 -14017.932 -14017.932 272.68069 272.68069 48064.993 48064.993 -73.117439 -73.117439 64000 -13874.03 -13874.03 -14014.67 -14014.67 272.07671 272.07671 48060.705 48060.705 399.93924 399.93924 Loop time of 197.278 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.800 hours/ns, 5.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.37 | 196.37 | 196.37 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14309 | 0.14309 | 0.14309 | 0.0 | 0.07 Output | 0.00019205 | 0.00019205 | 0.00019205 | 0.0 | 0.00 Modify | 0.67065 | 0.67065 | 0.67065 | 0.0 | 0.34 Other | | 0.09637 | | | 0.05 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: 311238 ave 311238 max 311238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311238 Ave neighs/atom = 77.8095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.545034135976, Press = 0.33232618558594 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13874.03 -13874.03 -14014.67 -14014.67 272.07671 272.07671 48060.705 48060.705 399.93924 399.93924 65000 -13878.453 -13878.453 -14017.76 -14017.76 269.49779 269.49779 48068.652 48068.652 -159.02085 -159.02085 Loop time of 197.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.741 hours/ns, 5.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.16 | 196.16 | 196.16 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14237 | 0.14237 | 0.14237 | 0.0 | 0.07 Output | 0.00019363 | 0.00019363 | 0.00019363 | 0.0 | 0.00 Modify | 0.67071 | 0.67071 | 0.67071 | 0.0 | 0.34 Other | | 0.09684 | | | 0.05 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: 311116 ave 311116 max 311116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311116 Ave neighs/atom = 77.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.538339514407, Press = 0.263864788051067 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13878.453 -13878.453 -14017.76 -14017.76 269.49779 269.49779 48068.652 48068.652 -159.02085 -159.02085 66000 -13870.485 -13870.485 -14012.867 -14012.867 275.44885 275.44885 48056.514 48056.514 728.55542 728.55542 Loop time of 203.025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.396 hours/ns, 4.926 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.09 | 202.09 | 202.09 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14599 | 0.14599 | 0.14599 | 0.0 | 0.07 Output | 0.00023879 | 0.00023879 | 0.00023879 | 0.0 | 0.00 Modify | 0.69581 | 0.69581 | 0.69581 | 0.0 | 0.34 Other | | 0.09751 | | | 0.05 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: 311168 ave 311168 max 311168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311168 Ave neighs/atom = 77.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.561534004868, Press = 0.573806302696305 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13870.485 -13870.485 -14012.867 -14012.867 275.44885 275.44885 48056.514 48056.514 728.55542 728.55542 67000 -13878.159 -13878.159 -14018.819 -14018.819 272.1157 272.1157 48016.619 48016.619 1261.4799 1261.4799 Loop time of 199.774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.493 hours/ns, 5.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.87 | 198.87 | 198.87 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14419 | 0.14419 | 0.14419 | 0.0 | 0.07 Output | 0.00019394 | 0.00019394 | 0.00019394 | 0.0 | 0.00 Modify | 0.67072 | 0.67072 | 0.67072 | 0.0 | 0.34 Other | | 0.09236 | | | 0.05 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: 311166 ave 311166 max 311166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311166 Ave neighs/atom = 77.7915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.563176075374, Press = 0.39476628303194 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13878.159 -13878.159 -14018.819 -14018.819 272.1157 272.1157 48016.619 48016.619 1261.4799 1261.4799 68000 -13873.049 -13873.049 -14014.122 -14014.122 272.91466 272.91466 48062.341 48062.341 386.17035 386.17035 Loop time of 199.911 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.531 hours/ns, 5.002 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199 | 199 | 199 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14408 | 0.14408 | 0.14408 | 0.0 | 0.07 Output | 0.00024627 | 0.00024627 | 0.00024627 | 0.0 | 0.00 Modify | 0.67235 | 0.67235 | 0.67235 | 0.0 | 0.34 Other | | 0.09226 | | | 0.05 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: 311234 ave 311234 max 311234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311234 Ave neighs/atom = 77.8085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.569584966822, Press = -0.365779111988616 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13873.049 -13873.049 -14014.122 -14014.122 272.91466 272.91466 48062.341 48062.341 386.17035 386.17035 69000 -13877.427 -13877.427 -14016.64 -14016.64 269.31797 269.31797 48115.43 48115.43 -1405.382 -1405.382 Loop time of 202.642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.289 hours/ns, 4.935 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.72 | 201.72 | 201.72 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.07 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.68341 | 0.68341 | 0.68341 | 0.0 | 0.34 Other | | 0.09262 | | | 0.05 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: 311074 ave 311074 max 311074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311074 Ave neighs/atom = 77.7685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.547900707176, Press = 0.168866377086888 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13877.427 -13877.427 -14016.64 -14016.64 269.31797 269.31797 48115.43 48115.43 -1405.382 -1405.382 70000 -13873.997 -13873.997 -14013.944 -14013.944 270.73656 270.73656 48086.195 48086.195 -323.35439 -323.35439 Loop time of 203.588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.552 hours/ns, 4.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.66 | 202.66 | 202.66 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14722 | 0.14722 | 0.14722 | 0.0 | 0.07 Output | 0.00018695 | 0.00018695 | 0.00018695 | 0.0 | 0.00 Modify | 0.68758 | 0.68758 | 0.68758 | 0.0 | 0.34 Other | | 0.09402 | | | 0.05 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: 311090 ave 311090 max 311090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311090 Ave neighs/atom = 77.7725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.528153939706, Press = 0.892996362628712 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13873.997 -13873.997 -14013.944 -14013.944 270.73656 270.73656 48086.195 48086.195 -323.35439 -323.35439 71000 -13877.717 -13877.717 -14018.207 -14018.207 271.78741 271.78741 48009.32 48009.32 1590.7435 1590.7435 Loop time of 202.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.294 hours/ns, 4.934 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.73 | 201.73 | 201.73 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14776 | 0.14776 | 0.14776 | 0.0 | 0.07 Output | 0.00018148 | 0.00018148 | 0.00018148 | 0.0 | 0.00 Modify | 0.68484 | 0.68484 | 0.68484 | 0.0 | 0.34 Other | | 0.09398 | | | 0.05 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: 311070 ave 311070 max 311070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311070 Ave neighs/atom = 77.7675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.491529452895, Press = 0.580049188481946 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13877.717 -13877.717 -14018.207 -14018.207 271.78741 271.78741 48009.32 48009.32 1590.7435 1590.7435 72000 -13878.095 -13878.095 -14017.981 -14017.981 270.61749 270.61749 48022.904 48022.904 1162.0243 1162.0243 Loop time of 198.457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.127 hours/ns, 5.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.55 | 197.55 | 197.55 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14219 | 0.14219 | 0.14219 | 0.0 | 0.07 Output | 0.00024625 | 0.00024625 | 0.00024625 | 0.0 | 0.00 Modify | 0.67022 | 0.67022 | 0.67022 | 0.0 | 0.34 Other | | 0.09644 | | | 0.05 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: 311236 ave 311236 max 311236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311236 Ave neighs/atom = 77.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484117124182, Press = -0.339334223051009 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13878.095 -13878.095 -14017.981 -14017.981 270.61749 270.61749 48022.904 48022.904 1162.0243 1162.0243 73000 -13873.514 -13873.514 -14016.874 -14016.874 277.33915 277.33915 48109.99 48109.99 -1176.8477 -1176.8477 Loop time of 197.323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.812 hours/ns, 5.068 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.41 | 196.41 | 196.41 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1403 | 0.1403 | 0.1403 | 0.0 | 0.07 Output | 0.00019151 | 0.00019151 | 0.00019151 | 0.0 | 0.00 Modify | 0.67109 | 0.67109 | 0.67109 | 0.0 | 0.34 Other | | 0.09742 | | | 0.05 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: 311174 ave 311174 max 311174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311174 Ave neighs/atom = 77.7935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.489775920078, Press = -0.242396288856656 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13873.514 -13873.514 -14016.874 -14016.874 277.33915 277.33915 48109.99 48109.99 -1176.8477 -1176.8477 74000 -13875.487 -13875.487 -14017.439 -14017.439 274.61586 274.61586 48102.12 48102.12 -1056.7228 -1056.7228 Loop time of 197.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.828 hours/ns, 5.066 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.47 | 196.47 | 196.47 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14164 | 0.14164 | 0.14164 | 0.0 | 0.07 Output | 0.00019061 | 0.00019061 | 0.00019061 | 0.0 | 0.00 Modify | 0.66907 | 0.66907 | 0.66907 | 0.0 | 0.34 Other | | 0.09657 | | | 0.05 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: 311120 ave 311120 max 311120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311120 Ave neighs/atom = 77.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.494106150463, Press = 0.456079570209562 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13875.487 -13875.487 -14017.439 -14017.439 274.61586 274.61586 48102.12 48102.12 -1056.7228 -1056.7228 75000 -13880.743 -13880.743 -14017.901 -14017.901 265.33973 265.33973 48052.736 48052.736 349.89003 349.89003 Loop time of 197.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.776 hours/ns, 5.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.28 | 196.28 | 196.28 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14132 | 0.14132 | 0.14132 | 0.0 | 0.07 Output | 0.00025132 | 0.00025132 | 0.00025132 | 0.0 | 0.00 Modify | 0.66983 | 0.66983 | 0.66983 | 0.0 | 0.34 Other | | 0.09803 | | | 0.05 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: 311052 ave 311052 max 311052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311052 Ave neighs/atom = 77.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.494963485413, Press = 0.56090342225168 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13880.743 -13880.743 -14017.901 -14017.901 265.33973 265.33973 48052.736 48052.736 349.89003 349.89003 76000 -13874.876 -13874.876 -14015.274 -14015.274 271.61041 271.61041 48051.515 48051.515 743.79307 743.79307 Loop time of 197.654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.904 hours/ns, 5.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.74 | 196.74 | 196.74 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14055 | 0.14055 | 0.14055 | 0.0 | 0.07 Output | 0.00019416 | 0.00019416 | 0.00019416 | 0.0 | 0.00 Modify | 0.67125 | 0.67125 | 0.67125 | 0.0 | 0.34 Other | | 0.09803 | | | 0.05 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: 311238 ave 311238 max 311238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311238 Ave neighs/atom = 77.8095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474946739952, Press = 0.313176007125143 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13874.876 -13874.876 -14015.274 -14015.274 271.61041 271.61041 48051.515 48051.515 743.79307 743.79307 77000 -13874.503 -13874.503 -14015.573 -14015.573 272.90903 272.90903 48075.053 48075.053 -99.66767 -99.66767 Loop time of 197.469 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.853 hours/ns, 5.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.56 | 196.56 | 196.56 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.07 Output | 0.00024697 | 0.00024697 | 0.00024697 | 0.0 | 0.00 Modify | 0.67099 | 0.67099 | 0.67099 | 0.0 | 0.34 Other | | 0.0982 | | | 0.05 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: 311198 ave 311198 max 311198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311198 Ave neighs/atom = 77.7995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.451156776324, Press = 0.206715099642119 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13874.503 -13874.503 -14015.573 -14015.573 272.90903 272.90903 48075.053 48075.053 -99.66767 -99.66767 78000 -13876.474 -13876.474 -14018.178 -14018.178 274.13587 274.13587 48083.958 48083.958 -529.65365 -529.65365 Loop time of 197.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.862 hours/ns, 5.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.59 | 196.59 | 196.59 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14141 | 0.14141 | 0.14141 | 0.0 | 0.07 Output | 0.00019251 | 0.00019251 | 0.00019251 | 0.0 | 0.00 Modify | 0.67322 | 0.67322 | 0.67322 | 0.0 | 0.34 Other | | 0.09644 | | | 0.05 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: 311098 ave 311098 max 311098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311098 Ave neighs/atom = 77.7745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.463216580598, Press = 0.0776585092704186 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13876.474 -13876.474 -14018.178 -14018.178 274.13587 274.13587 48083.958 48083.958 -529.65365 -529.65365 79000 -13868.289 -13868.289 -14013.332 -14013.332 280.5961 280.5961 48117.167 48117.167 -885.83559 -885.83559 Loop time of 198.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.103 hours/ns, 5.041 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.46 | 197.46 | 197.46 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14141 | 0.14141 | 0.14141 | 0.0 | 0.07 Output | 0.00019259 | 0.00019259 | 0.00019259 | 0.0 | 0.00 Modify | 0.675 | 0.675 | 0.675 | 0.0 | 0.34 Other | | 0.09743 | | | 0.05 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: 311186 ave 311186 max 311186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311186 Ave neighs/atom = 77.7965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.475556669753, Press = 0.605579629110477 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13868.289 -13868.289 -14013.332 -14013.332 280.5961 280.5961 48117.167 48117.167 -885.83559 -885.83559 80000 -13879.205 -13879.205 -14018.735 -14018.735 269.93137 269.93137 48003.113 48003.113 1660.1958 1660.1958 Loop time of 197.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.925 hours/ns, 5.057 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.82 | 196.82 | 196.82 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14063 | 0.14063 | 0.14063 | 0.0 | 0.07 Output | 0.0001919 | 0.0001919 | 0.0001919 | 0.0 | 0.00 Modify | 0.67151 | 0.67151 | 0.67151 | 0.0 | 0.34 Other | | 0.09764 | | | 0.05 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: 311250 ave 311250 max 311250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311250 Ave neighs/atom = 77.8125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484983580989, Press = 0.640307373541709 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13879.205 -13879.205 -14018.735 -14018.735 269.93137 269.93137 48003.113 48003.113 1660.1958 1660.1958 81000 -13874.385 -13874.385 -14017.94 -14017.94 277.71835 277.71835 48031.932 48031.932 1039.7841 1039.7841 Loop time of 197.261 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.795 hours/ns, 5.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.35 | 196.35 | 196.35 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14072 | 0.14072 | 0.14072 | 0.0 | 0.07 Output | 0.00025 | 0.00025 | 0.00025 | 0.0 | 0.00 Modify | 0.67223 | 0.67223 | 0.67223 | 0.0 | 0.34 Other | | 0.09779 | | | 0.05 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: 311224 ave 311224 max 311224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311224 Ave neighs/atom = 77.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469262834749, Press = -0.232944707830403 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13874.385 -13874.385 -14017.94 -14017.94 277.71835 277.71835 48031.932 48031.932 1039.7841 1039.7841 82000 -13876.68 -13876.68 -14018.068 -14018.068 273.52588 273.52588 48091.339 48091.339 -749.76525 -749.76525 Loop time of 197.429 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.841 hours/ns, 5.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.52 | 196.52 | 196.52 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14162 | 0.14162 | 0.14162 | 0.0 | 0.07 Output | 0.0002537 | 0.0002537 | 0.0002537 | 0.0 | 0.00 Modify | 0.67155 | 0.67155 | 0.67155 | 0.0 | 0.34 Other | | 0.09742 | | | 0.05 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: 311286 ave 311286 max 311286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311286 Ave neighs/atom = 77.8215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.464635675149, Press = -0.151439606086544 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13876.68 -13876.68 -14018.068 -14018.068 273.52588 273.52588 48091.339 48091.339 -749.76525 -749.76525 83000 -13876.258 -13876.258 -14015.821 -14015.821 269.99517 269.99517 48073.894 48073.894 -127.39565 -127.39565 Loop time of 197.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.856 hours/ns, 5.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.57 | 196.57 | 196.57 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14016 | 0.14016 | 0.14016 | 0.0 | 0.07 Output | 0.00025146 | 0.00025146 | 0.00025146 | 0.0 | 0.00 Modify | 0.67049 | 0.67049 | 0.67049 | 0.0 | 0.34 Other | | 0.09905 | | | 0.05 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: 311214 ave 311214 max 311214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311214 Ave neighs/atom = 77.8035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434361559581, Press = 0.251546290511344 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13876.258 -13876.258 -14015.821 -14015.821 269.99517 269.99517 48073.894 48073.894 -127.39565 -127.39565 84000 -13878.502 -13878.502 -14018.466 -14018.466 270.76875 270.76875 48070.457 48070.457 -268.03428 -268.03428 Loop time of 197.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.857 hours/ns, 5.064 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.57 | 196.57 | 196.57 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14159 | 0.14159 | 0.14159 | 0.0 | 0.07 Output | 0.00024454 | 0.00024454 | 0.00024454 | 0.0 | 0.00 Modify | 0.67204 | 0.67204 | 0.67204 | 0.0 | 0.34 Other | | 0.09713 | | | 0.05 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: 311202 ave 311202 max 311202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311202 Ave neighs/atom = 77.8005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427780611963, Press = 0.299024711257014 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13878.502 -13878.502 -14018.466 -14018.466 270.76875 270.76875 48070.457 48070.457 -268.03428 -268.03428 85000 -13875.13 -13875.13 -14016.301 -14016.301 273.10427 273.10427 48060.708 48060.708 257.80189 257.80189 Loop time of 197.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.810 hours/ns, 5.068 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.41 | 196.41 | 196.41 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14004 | 0.14004 | 0.14004 | 0.0 | 0.07 Output | 0.00019186 | 0.00019186 | 0.00019186 | 0.0 | 0.00 Modify | 0.67359 | 0.67359 | 0.67359 | 0.0 | 0.34 Other | | 0.0979 | | | 0.05 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: 311188 ave 311188 max 311188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311188 Ave neighs/atom = 77.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407174917405, Press = 0.297282374167074 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13875.13 -13875.13 -14016.301 -14016.301 273.10427 273.10427 48060.708 48060.708 257.80189 257.80189 86000 -13873.524 -13873.524 -14016.949 -14016.949 277.46433 277.46433 48060.21 48060.21 263.37301 263.37301 Loop time of 197.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.877 hours/ns, 5.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.65 | 196.65 | 196.65 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14056 | 0.14056 | 0.14056 | 0.0 | 0.07 Output | 0.00019382 | 0.00019382 | 0.00019382 | 0.0 | 0.00 Modify | 0.67197 | 0.67197 | 0.67197 | 0.0 | 0.34 Other | | 0.09807 | | | 0.05 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: 311250 ave 311250 max 311250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311250 Ave neighs/atom = 77.8125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404496684171, Press = 0.0049529853869842 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13873.524 -13873.524 -14016.949 -14016.949 277.46433 277.46433 48060.21 48060.21 263.37301 263.37301 87000 -13876.26 -13876.26 -14016.229 -14016.229 270.77877 270.77877 48081.901 48081.901 -367.89327 -367.89327 Loop time of 197.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.786 hours/ns, 5.070 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.32 | 196.32 | 196.32 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14071 | 0.14071 | 0.14071 | 0.0 | 0.07 Output | 0.00019285 | 0.00019285 | 0.00019285 | 0.0 | 0.00 Modify | 0.6696 | 0.6696 | 0.6696 | 0.0 | 0.34 Other | | 0.09728 | | | 0.05 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: 311212 ave 311212 max 311212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311212 Ave neighs/atom = 77.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407438747546, Press = -0.0616734048610004 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13876.26 -13876.26 -14016.229 -14016.229 270.77877 270.77877 48081.901 48081.901 -367.89327 -367.89327 88000 -13879.271 -13879.271 -14018.385 -14018.385 269.1252 269.1252 48084.551 48084.551 -673.87049 -673.87049 Loop time of 197.276 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.799 hours/ns, 5.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.37 | 196.37 | 196.37 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1398 | 0.1398 | 0.1398 | 0.0 | 0.07 Output | 0.00019387 | 0.00019387 | 0.00019387 | 0.0 | 0.00 Modify | 0.67213 | 0.67213 | 0.67213 | 0.0 | 0.34 Other | | 0.09806 | | | 0.05 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: 311074 ave 311074 max 311074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311074 Ave neighs/atom = 77.7685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404959366574, Press = 0.370537067764638 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13879.271 -13879.271 -14018.385 -14018.385 269.1252 269.1252 48084.551 48084.551 -673.87049 -673.87049 89000 -13872.575 -13872.575 -14015.171 -14015.171 275.86069 275.86069 48040.736 48040.736 930.21229 930.21229 Loop time of 197.704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.918 hours/ns, 5.058 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.79 | 196.79 | 196.79 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14201 | 0.14201 | 0.14201 | 0.0 | 0.07 Output | 0.00019199 | 0.00019199 | 0.00019199 | 0.0 | 0.00 Modify | 0.67001 | 0.67001 | 0.67001 | 0.0 | 0.34 Other | | 0.0975 | | | 0.05 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: 311188 ave 311188 max 311188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311188 Ave neighs/atom = 77.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.405121624158, Press = 0.605278642065824 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13872.575 -13872.575 -14015.171 -14015.171 275.86069 275.86069 48040.736 48040.736 930.21229 930.21229 90000 -13877.637 -13877.637 -14020.205 -14020.205 275.80789 275.80789 48004.367 48004.367 1487.8864 1487.8864 Loop time of 197.909 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.975 hours/ns, 5.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.99 | 196.99 | 196.99 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.07 Output | 0.000193 | 0.000193 | 0.000193 | 0.0 | 0.00 Modify | 0.67383 | 0.67383 | 0.67383 | 0.0 | 0.34 Other | | 0.09853 | | | 0.05 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: 311176 ave 311176 max 311176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311176 Ave neighs/atom = 77.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403925249539, Press = -0.214910771501353 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13877.637 -13877.637 -14020.205 -14020.205 275.80789 275.80789 48004.367 48004.367 1487.8864 1487.8864 91000 -13874.333 -13874.333 -14018.891 -14018.891 279.65723 279.65723 48120.079 48120.079 -1588.5646 -1588.5646 Loop time of 197.851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.959 hours/ns, 5.054 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.94 | 196.94 | 196.94 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14256 | 0.14256 | 0.14256 | 0.0 | 0.07 Output | 0.00019124 | 0.00019124 | 0.00019124 | 0.0 | 0.00 Modify | 0.67104 | 0.67104 | 0.67104 | 0.0 | 0.34 Other | | 0.09699 | | | 0.05 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: 311360 ave 311360 max 311360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311360 Ave neighs/atom = 77.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.400035441484, Press = -0.309040600074409 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13874.333 -13874.333 -14018.891 -14018.891 279.65723 279.65723 48120.079 48120.079 -1588.5646 -1588.5646 92000 -13877.25 -13877.25 -14017.19 -14017.19 270.72278 270.72278 48093.099 48093.099 -814.40528 -814.40528 Loop time of 198.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.102 hours/ns, 5.041 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.45 | 197.45 | 197.45 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14289 | 0.14289 | 0.14289 | 0.0 | 0.07 Output | 0.00019267 | 0.00019267 | 0.00019267 | 0.0 | 0.00 Modify | 0.6717 | 0.6717 | 0.6717 | 0.0 | 0.34 Other | | 0.09821 | | | 0.05 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: 311228 ave 311228 max 311228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311228 Ave neighs/atom = 77.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409784147895, Press = 0.237570015184723 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13877.25 -13877.25 -14017.19 -14017.19 270.72278 270.72278 48093.099 48093.099 -814.40528 -814.40528 93000 -13872.279 -13872.279 -14014.143 -14014.143 274.44516 274.44516 48073.499 48073.499 238.58972 238.58972 Loop time of 197.817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.949 hours/ns, 5.055 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.91 | 196.91 | 196.91 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14182 | 0.14182 | 0.14182 | 0.0 | 0.07 Output | 0.00024801 | 0.00024801 | 0.00024801 | 0.0 | 0.00 Modify | 0.67114 | 0.67114 | 0.67114 | 0.0 | 0.34 Other | | 0.09753 | | | 0.05 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: 311222 ave 311222 max 311222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311222 Ave neighs/atom = 77.8055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.419008017947, Press = 0.302450351505044 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13872.279 -13872.279 -14014.143 -14014.143 274.44516 274.44516 48073.499 48073.499 238.58972 238.58972 94000 -13875.475 -13875.475 -14016.503 -14016.503 272.82855 272.82855 48043.078 48043.078 797.35946 797.35946 Loop time of 197.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.938 hours/ns, 5.056 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.87 | 196.87 | 196.87 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14202 | 0.14202 | 0.14202 | 0.0 | 0.07 Output | 0.00019315 | 0.00019315 | 0.00019315 | 0.0 | 0.00 Modify | 0.66962 | 0.66962 | 0.66962 | 0.0 | 0.34 Other | | 0.09849 | | | 0.05 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: 311208 ave 311208 max 311208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311208 Ave neighs/atom = 77.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421603522505, Press = -0.0373230355840853 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13875.475 -13875.475 -14016.503 -14016.503 272.82855 272.82855 48043.078 48043.078 797.35946 797.35946 95000 -13873.385 -13873.385 -14016.681 -14016.681 277.2167 277.2167 48100.051 48100.051 -858.21072 -858.21072 Loop time of 192.753 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.542 hours/ns, 5.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.86 | 191.86 | 191.86 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13838 | 0.13838 | 0.13838 | 0.0 | 0.07 Output | 0.00018274 | 0.00018274 | 0.00018274 | 0.0 | 0.00 Modify | 0.6588 | 0.6588 | 0.6588 | 0.0 | 0.34 Other | | 0.09609 | | | 0.05 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: 311290 ave 311290 max 311290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311290 Ave neighs/atom = 77.8225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440797945365, Press = -0.541796454029246 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13873.385 -13873.385 -14016.681 -14016.681 277.2167 277.2167 48100.051 48100.051 -858.21072 -858.21072 96000 -13874.259 -13874.259 -14016.251 -14016.251 274.69438 274.69438 48152.697 48152.697 -2439.5003 -2439.5003 Loop time of 191.543 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.206 hours/ns, 5.221 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.65 | 190.65 | 190.65 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13798 | 0.13798 | 0.13798 | 0.0 | 0.07 Output | 0.0001838 | 0.0001838 | 0.0001838 | 0.0 | 0.00 Modify | 0.65557 | 0.65557 | 0.65557 | 0.0 | 0.34 Other | | 0.09569 | | | 0.05 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: 311212 ave 311212 max 311212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311212 Ave neighs/atom = 77.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434642468071, Press = 0.218678704668331 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13874.259 -13874.259 -14016.251 -14016.251 274.69438 274.69438 48152.697 48152.697 -2439.5003 -2439.5003 97000 -13873.362 -13873.362 -14017.692 -14017.692 279.2158 279.2158 48071.14 48071.14 -144.20123 -144.20123 Loop time of 191.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.086 hours/ns, 5.233 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.22 | 190.22 | 190.22 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13703 | 0.13703 | 0.13703 | 0.0 | 0.07 Output | 0.00018409 | 0.00018409 | 0.00018409 | 0.0 | 0.00 Modify | 0.65178 | 0.65178 | 0.65178 | 0.0 | 0.34 Other | | 0.09638 | | | 0.05 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: 311098 ave 311098 max 311098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311098 Ave neighs/atom = 77.7745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456701278154, Press = 0.481414817868246 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13873.362 -13873.362 -14017.692 -14017.692 279.2158 279.2158 48071.14 48071.14 -144.20123 -144.20123 98000 -13882.755 -13882.755 -14019.004 -14019.004 263.58352 263.58352 48038.244 48038.244 564.03274 564.03274 Loop time of 190.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.779 hours/ns, 5.263 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.12 | 189.12 | 189.12 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13665 | 0.13665 | 0.13665 | 0.0 | 0.07 Output | 0.00018143 | 0.00018143 | 0.00018143 | 0.0 | 0.00 Modify | 0.64944 | 0.64944 | 0.64944 | 0.0 | 0.34 Other | | 0.09487 | | | 0.05 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: 311158 ave 311158 max 311158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311158 Ave neighs/atom = 77.7895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.448801294686, Press = 0.249672415310167 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13882.755 -13882.755 -14019.004 -14019.004 263.58352 263.58352 48038.244 48038.244 564.03274 564.03274 99000 -13874.268 -13874.268 -14017.673 -14017.673 277.42601 277.42601 48048.592 48048.592 576.96391 576.96391 Loop time of 187.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.984 hours/ns, 5.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.27 | 186.27 | 186.27 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13523 | 0.13523 | 0.13523 | 0.0 | 0.07 Output | 0.00018299 | 0.00018299 | 0.00018299 | 0.0 | 0.00 Modify | 0.63991 | 0.63991 | 0.63991 | 0.0 | 0.34 Other | | 0.09551 | | | 0.05 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: 311280 ave 311280 max 311280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311280 Ave neighs/atom = 77.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.430616482871, Press = 0.180001900614164 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13874.268 -13874.268 -14017.673 -14017.673 277.42601 277.42601 48048.592 48048.592 576.96391 576.96391 100000 -13875.999 -13875.999 -14017.55 -14017.55 273.84069 273.84069 48052.621 48052.621 321.65403 321.65403 Loop time of 192.373 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.437 hours/ns, 5.198 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.48 | 191.48 | 191.48 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1401 | 0.1401 | 0.1401 | 0.0 | 0.07 Output | 0.00019109 | 0.00019109 | 0.00019109 | 0.0 | 0.00 Modify | 0.65633 | 0.65633 | 0.65633 | 0.0 | 0.34 Other | | 0.09747 | | | 0.05 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: 311238 ave 311238 max 311238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311238 Ave neighs/atom = 77.8095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.417638457045, Press = -0.139968399527881 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13875.999 -13875.999 -14017.55 -14017.55 273.84069 273.84069 48052.621 48052.621 321.65403 321.65403 101000 -13876.237 -13876.237 -14018.214 -14018.214 274.66465 274.66465 48143.361 48143.361 -2260.4498 -2260.4498 Loop time of 190.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.836 hours/ns, 5.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.33 | 189.33 | 189.33 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13853 | 0.13853 | 0.13853 | 0.0 | 0.07 Output | 0.00019261 | 0.00019261 | 0.00019261 | 0.0 | 0.00 Modify | 0.6491 | 0.6491 | 0.6491 | 0.0 | 0.34 Other | | 0.09453 | | | 0.05 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: 311172 ave 311172 max 311172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311172 Ave neighs/atom = 77.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421209162905, Press = -0.169869305671389 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13876.237 -13876.237 -14018.214 -14018.214 274.66465 274.66465 48143.361 48143.361 -2260.4498 -2260.4498 102000 -13881.053 -13881.053 -14020.106 -14020.106 269.00631 269.00631 48089.87 48089.87 -1012.3476 -1012.3476 Loop time of 189.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.741 hours/ns, 5.267 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.99 | 188.99 | 188.99 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13675 | 0.13675 | 0.13675 | 0.0 | 0.07 Output | 0.00018345 | 0.00018345 | 0.00018345 | 0.0 | 0.00 Modify | 0.64832 | 0.64832 | 0.64832 | 0.0 | 0.34 Other | | 0.09558 | | | 0.05 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: 311220 ave 311220 max 311220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311220 Ave neighs/atom = 77.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401514770225, Press = 0.739004392472375 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13881.053 -13881.053 -14020.106 -14020.106 269.00631 269.00631 48089.87 48089.87 -1012.3476 -1012.3476 103000 -13875.289 -13875.289 -14017.525 -14017.525 275.16506 275.16506 48039.31 48039.31 762.77439 762.77439 Loop time of 187.031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.953 hours/ns, 5.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.16 | 186.16 | 186.16 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13525 | 0.13525 | 0.13525 | 0.0 | 0.07 Output | 0.00018173 | 0.00018173 | 0.00018173 | 0.0 | 0.00 Modify | 0.64109 | 0.64109 | 0.64109 | 0.0 | 0.34 Other | | 0.09389 | | | 0.05 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: 311242 ave 311242 max 311242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311242 Ave neighs/atom = 77.8105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391919036894, Press = 0.237511487815607 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13875.289 -13875.289 -14017.525 -14017.525 275.16506 275.16506 48039.31 48039.31 762.77439 762.77439 104000 -13875.896 -13875.896 -14015.774 -14015.774 270.60323 270.60323 48054.723 48054.723 437.71755 437.71755 Loop time of 189.942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.762 hours/ns, 5.265 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.06 | 189.06 | 189.06 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13759 | 0.13759 | 0.13759 | 0.0 | 0.07 Output | 0.00019436 | 0.00019436 | 0.00019436 | 0.0 | 0.00 Modify | 0.65097 | 0.65097 | 0.65097 | 0.0 | 0.34 Other | | 0.09563 | | | 0.05 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: 311192 ave 311192 max 311192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311192 Ave neighs/atom = 77.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384174106901, Press = 0.0265232575015293 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13875.896 -13875.896 -14015.774 -14015.774 270.60323 270.60323 48054.723 48054.723 437.71755 437.71755 105000 -13872.94 -13872.94 -14017.641 -14017.641 279.93525 279.93525 48080.68 48080.68 -454.97146 -454.97146 Loop time of 191.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.137 hours/ns, 5.228 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.4 | 190.4 | 190.4 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13738 | 0.13738 | 0.13738 | 0.0 | 0.07 Output | 0.00023934 | 0.00023934 | 0.00023934 | 0.0 | 0.00 Modify | 0.65355 | 0.65355 | 0.65355 | 0.0 | 0.34 Other | | 0.09613 | | | 0.05 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: 311158 ave 311158 max 311158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311158 Ave neighs/atom = 77.7895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.378521867743, Press = 0.133319050578827 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13872.94 -13872.94 -14017.641 -14017.641 279.93525 279.93525 48080.68 48080.68 -454.97146 -454.97146 106000 -13876.808 -13876.808 -14016.507 -14016.507 270.25639 270.25639 48060.671 48060.671 243.77744 243.77744 Loop time of 188.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.288 hours/ns, 5.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.36 | 187.36 | 187.36 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13522 | 0.13522 | 0.13522 | 0.0 | 0.07 Output | 0.0002034 | 0.0002034 | 0.0002034 | 0.0 | 0.00 Modify | 0.64481 | 0.64481 | 0.64481 | 0.0 | 0.34 Other | | 0.09376 | | | 0.05 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: 311150 ave 311150 max 311150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311150 Ave neighs/atom = 77.7875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391565815601, Press = 0.185117987906683 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13876.808 -13876.808 -14016.507 -14016.507 270.25639 270.25639 48060.671 48060.671 243.77744 243.77744 107000 -13870.664 -13870.664 -14015.276 -14015.276 279.76013 279.76013 48062.793 48062.793 412.51664 412.51664 Loop time of 190.836 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 53.010 hours/ns, 5.240 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.95 | 189.95 | 189.95 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13866 | 0.13866 | 0.13866 | 0.0 | 0.07 Output | 0.00018214 | 0.00018214 | 0.00018214 | 0.0 | 0.00 Modify | 0.65417 | 0.65417 | 0.65417 | 0.0 | 0.34 Other | | 0.0968 | | | 0.05 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: 311238 ave 311238 max 311238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311238 Ave neighs/atom = 77.8095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396773002123, Press = 0.258729752353924 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13870.664 -13870.664 -14015.276 -14015.276 279.76013 279.76013 48062.793 48062.793 412.51664 412.51664 108000 -13877.01 -13877.01 -14016.148 -14016.148 269.17278 269.17278 48040.815 48040.815 850.58631 850.58631 Loop time of 190.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.855 hours/ns, 5.256 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.39 | 189.39 | 189.39 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13832 | 0.13832 | 0.13832 | 0.0 | 0.07 Output | 0.00018441 | 0.00018441 | 0.00018441 | 0.0 | 0.00 Modify | 0.64798 | 0.64798 | 0.64798 | 0.0 | 0.34 Other | | 0.09554 | | | 0.05 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: 311166 ave 311166 max 311166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311166 Ave neighs/atom = 77.7915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399409294393, Press = 0.113806044503463 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13877.01 -13877.01 -14016.148 -14016.148 269.17278 269.17278 48040.815 48040.815 850.58631 850.58631 109000 -13873.819 -13873.819 -14016.523 -14016.523 276.07076 276.07076 48065.49 48065.49 120.70807 120.70807 Loop time of 187.874 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.187 hours/ns, 5.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187 | 187 | 187 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13551 | 0.13551 | 0.13551 | 0.0 | 0.07 Output | 0.00018254 | 0.00018254 | 0.00018254 | 0.0 | 0.00 Modify | 0.64291 | 0.64291 | 0.64291 | 0.0 | 0.34 Other | | 0.09355 | | | 0.05 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: 311324 ave 311324 max 311324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311324 Ave neighs/atom = 77.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402441417921, Press = -0.22060664194171 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13873.819 -13873.819 -14016.523 -14016.523 276.07076 276.07076 48065.49 48065.49 120.70807 120.70807 110000 -13876.65 -13876.65 -14017.565 -14017.565 272.60897 272.60897 48110.008 48110.008 -1164.1465 -1164.1465 Loop time of 188.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.433 hours/ns, 5.298 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.88 | 187.88 | 187.88 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13596 | 0.13596 | 0.13596 | 0.0 | 0.07 Output | 0.00023598 | 0.00023598 | 0.00023598 | 0.0 | 0.00 Modify | 0.64551 | 0.64551 | 0.64551 | 0.0 | 0.34 Other | | 0.0955 | | | 0.05 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: 311156 ave 311156 max 311156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311156 Ave neighs/atom = 77.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396265637237, Press = -0.196915003385966 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13876.65 -13876.65 -14017.565 -14017.565 272.60897 272.60897 48110.008 48110.008 -1164.1465 -1164.1465 111000 -13873.656 -13873.656 -14017.334 -14017.334 277.9549 277.9549 48118.759 48118.759 -1421.8977 -1421.8977 Loop time of 188.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.436 hours/ns, 5.297 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.89 | 187.89 | 187.89 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13604 | 0.13604 | 0.13604 | 0.0 | 0.07 Output | 0.00023802 | 0.00023802 | 0.00023802 | 0.0 | 0.00 Modify | 0.64575 | 0.64575 | 0.64575 | 0.0 | 0.34 Other | | 0.09535 | | | 0.05 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: 311202 ave 311202 max 311202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311202 Ave neighs/atom = 77.8005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392779634647, Press = 0.39887513412614 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13873.656 -13873.656 -14017.334 -14017.334 277.9549 277.9549 48118.759 48118.759 -1421.8977 -1421.8977 112000 -13877.773 -13877.773 -14018.882 -14018.882 272.98418 272.98418 48037.899 48037.899 749.09898 749.09898 Loop time of 188.415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.337 hours/ns, 5.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.54 | 187.54 | 187.54 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13611 | 0.13611 | 0.13611 | 0.0 | 0.07 Output | 0.00018298 | 0.00018298 | 0.00018298 | 0.0 | 0.00 Modify | 0.6442 | 0.6442 | 0.6442 | 0.0 | 0.34 Other | | 0.09481 | | | 0.05 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: 311258 ave 311258 max 311258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311258 Ave neighs/atom = 77.8145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.387971767548, Press = 0.4140265803039 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13877.773 -13877.773 -14018.882 -14018.882 272.98418 272.98418 48037.899 48037.899 749.09898 749.09898 113000 -13876.741 -13876.741 -14017.152 -14017.152 271.63451 271.63451 48039.971 48039.971 843.48373 843.48373 Loop time of 189.314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.587 hours/ns, 5.282 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.44 | 188.44 | 188.44 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13728 | 0.13728 | 0.13728 | 0.0 | 0.07 Output | 0.00023731 | 0.00023731 | 0.00023731 | 0.0 | 0.00 Modify | 0.64702 | 0.64702 | 0.64702 | 0.0 | 0.34 Other | | 0.09454 | | | 0.05 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: 311320 ave 311320 max 311320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311320 Ave neighs/atom = 77.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390003364805, Press = -0.0938127045246648 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13876.741 -13876.741 -14017.152 -14017.152 271.63451 271.63451 48039.971 48039.971 843.48373 843.48373 114000 -13873.277 -13873.277 -14014.411 -14014.411 273.03275 273.03275 48110.173 48110.173 -989.40528 -989.40528 Loop time of 190.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.829 hours/ns, 5.258 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.3 | 189.3 | 189.3 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13809 | 0.13809 | 0.13809 | 0.0 | 0.07 Output | 0.00020444 | 0.00020444 | 0.00020444 | 0.0 | 0.00 Modify | 0.64876 | 0.64876 | 0.64876 | 0.0 | 0.34 Other | | 0.09449 | | | 0.05 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: 311302 ave 311302 max 311302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311302 Ave neighs/atom = 77.8255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.387810592505, Press = -0.454741639003464 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13873.277 -13873.277 -14014.411 -14014.411 273.03275 273.03275 48110.173 48110.173 -989.40528 -989.40528 115000 -13883.648 -13883.648 -14019.925 -14019.925 263.63638 263.63638 48123.249 48123.249 -2069.4837 -2069.4837 Loop time of 188.951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.486 hours/ns, 5.292 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.07 | 188.07 | 188.07 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13672 | 0.13672 | 0.13672 | 0.0 | 0.07 Output | 0.00023845 | 0.00023845 | 0.00023845 | 0.0 | 0.00 Modify | 0.64508 | 0.64508 | 0.64508 | 0.0 | 0.34 Other | | 0.09432 | | | 0.05 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: 311118 ave 311118 max 311118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311118 Ave neighs/atom = 77.7795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372960291419, Press = 0.191458960396625 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13883.648 -13883.648 -14019.925 -14019.925 263.63638 263.63638 48123.249 48123.249 -2069.4837 -2069.4837 116000 -13875.228 -13875.228 -14015.46 -14015.46 271.28844 271.28844 48078.804 48078.804 -219.27228 -219.27228 Loop time of 187.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.051 hours/ns, 5.337 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.51 | 186.51 | 186.51 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13557 | 0.13557 | 0.13557 | 0.0 | 0.07 Output | 0.00018139 | 0.00018139 | 0.00018139 | 0.0 | 0.00 Modify | 0.63894 | 0.63894 | 0.63894 | 0.0 | 0.34 Other | | 0.09338 | | | 0.05 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: 311132 ave 311132 max 311132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311132 Ave neighs/atom = 77.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363197917512, Press = 0.404077881388541 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13875.228 -13875.228 -14015.46 -14015.46 271.28844 271.28844 48078.804 48078.804 -219.27228 -219.27228 117000 -13875.681 -13875.681 -14018.409 -14018.409 276.11641 276.11641 48037.049 48037.049 767.66848 767.66848 Loop time of 188.159 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.266 hours/ns, 5.315 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.29 | 187.29 | 187.29 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13628 | 0.13628 | 0.13628 | 0.0 | 0.07 Output | 0.00018199 | 0.00018199 | 0.00018199 | 0.0 | 0.00 Modify | 0.64111 | 0.64111 | 0.64111 | 0.0 | 0.34 Other | | 0.09432 | | | 0.05 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: 311106 ave 311106 max 311106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311106 Ave neighs/atom = 77.7765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.357719682905, Press = 0.306700559202078 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13875.681 -13875.681 -14018.409 -14018.409 276.11641 276.11641 48037.049 48037.049 767.66848 767.66848 118000 -13875.539 -13875.539 -14019.05 -14019.05 277.63125 277.63125 48039.084 48039.084 691.4016 691.4016 Loop time of 187.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.062 hours/ns, 5.335 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.56 | 186.56 | 186.56 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13471 | 0.13471 | 0.13471 | 0.0 | 0.07 Output | 0.00024214 | 0.00024214 | 0.00024214 | 0.0 | 0.00 Modify | 0.64072 | 0.64072 | 0.64072 | 0.0 | 0.34 Other | | 0.09362 | | | 0.05 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: 311256 ave 311256 max 311256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311256 Ave neighs/atom = 77.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363918587435, Press = -0.012620000181825 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13875.539 -13875.539 -14019.05 -14019.05 277.63125 277.63125 48039.084 48039.084 691.4016 691.4016 119000 -13872.806 -13872.806 -14016.3 -14016.3 277.59955 277.59955 48101.231 48101.231 -974.92382 -974.92382 Loop time of 187.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.053 hours/ns, 5.336 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.52 | 186.52 | 186.52 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13478 | 0.13478 | 0.13478 | 0.0 | 0.07 Output | 0.00018285 | 0.00018285 | 0.00018285 | 0.0 | 0.00 Modify | 0.63952 | 0.63952 | 0.63952 | 0.0 | 0.34 Other | | 0.09393 | | | 0.05 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: 311380 ave 311380 max 311380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311380 Ave neighs/atom = 77.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.360924526311, Press = -0.0476342217278574 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13872.806 -13872.806 -14016.3 -14016.3 277.59955 277.59955 48101.231 48101.231 -974.92382 -974.92382 120000 -13876.632 -13876.632 -14018.138 -14018.138 273.75382 273.75382 48079.809 48079.809 -452.00178 -452.00178 Loop time of 188.259 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.294 hours/ns, 5.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.39 | 187.39 | 187.39 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13534 | 0.13534 | 0.13534 | 0.0 | 0.07 Output | 0.00023545 | 0.00023545 | 0.00023545 | 0.0 | 0.00 Modify | 0.64321 | 0.64321 | 0.64321 | 0.0 | 0.34 Other | | 0.09316 | | | 0.05 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: 311034 ave 311034 max 311034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311034 Ave neighs/atom = 77.7585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37569701131, Press = 0.236520571084789 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13876.632 -13876.632 -14018.138 -14018.138 273.75382 273.75382 48079.809 48079.809 -452.00178 -452.00178 121000 -13873.914 -13873.914 -14019.135 -14019.135 280.94049 280.94049 48050.597 48050.597 336.51316 336.51316 Loop time of 188.353 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.320 hours/ns, 5.309 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.48 | 187.48 | 187.48 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13632 | 0.13632 | 0.13632 | 0.0 | 0.07 Output | 0.00053848 | 0.00053848 | 0.00053848 | 0.0 | 0.00 Modify | 0.64248 | 0.64248 | 0.64248 | 0.0 | 0.34 Other | | 0.09355 | | | 0.05 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: 311230 ave 311230 max 311230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311230 Ave neighs/atom = 77.8075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374565820432, Press = 0.206970881799804 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13873.914 -13873.914 -14019.135 -14019.135 280.94049 280.94049 48050.597 48050.597 336.51316 336.51316 122000 -13875.917 -13875.917 -14018.239 -14018.239 275.33029 275.33029 48043.718 48043.718 577.05847 577.05847 Loop time of 187.664 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.129 hours/ns, 5.329 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.79 | 186.79 | 186.79 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13476 | 0.13476 | 0.13476 | 0.0 | 0.07 Output | 0.00024046 | 0.00024046 | 0.00024046 | 0.0 | 0.00 Modify | 0.64172 | 0.64172 | 0.64172 | 0.0 | 0.34 Other | | 0.09483 | | | 0.05 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: 311232 ave 311232 max 311232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311232 Ave neighs/atom = 77.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386516282775, Press = -0.106418263650907 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13875.917 -13875.917 -14018.239 -14018.239 275.33029 275.33029 48043.718 48043.718 577.05847 577.05847 123000 -13873.008 -13873.008 -14016.164 -14016.164 276.94537 276.94537 48157.275 48157.275 -2530.3292 -2530.3292 Loop time of 187.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.072 hours/ns, 5.335 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.59 | 186.59 | 186.59 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13482 | 0.13482 | 0.13482 | 0.0 | 0.07 Output | 0.00018066 | 0.00018066 | 0.00018066 | 0.0 | 0.00 Modify | 0.64034 | 0.64034 | 0.64034 | 0.0 | 0.34 Other | | 0.09445 | | | 0.05 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: 311210 ave 311210 max 311210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311210 Ave neighs/atom = 77.8025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384838306044, Press = -0.288332333094621 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13873.008 -13873.008 -14016.164 -14016.164 276.94537 276.94537 48157.275 48157.275 -2530.3292 -2530.3292 124000 -13877.68 -13877.68 -14018.227 -14018.227 271.89748 271.89748 48125.68 48125.68 -1836.4073 -1836.4073 Loop time of 188.144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.262 hours/ns, 5.315 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.27 | 187.27 | 187.27 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13532 | 0.13532 | 0.13532 | 0.0 | 0.07 Output | 0.00018456 | 0.00018456 | 0.00018456 | 0.0 | 0.00 Modify | 0.64195 | 0.64195 | 0.64195 | 0.0 | 0.34 Other | | 0.09402 | | | 0.05 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: 311090 ave 311090 max 311090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311090 Ave neighs/atom = 77.7725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392276416617, Press = 0.546913740473232 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13877.68 -13877.68 -14018.227 -14018.227 271.89748 271.89748 48125.68 48125.68 -1836.4073 -1836.4073 125000 -13873.306 -13873.306 -14016.81 -14016.81 277.61808 277.61808 48052.981 48052.981 536.62155 536.62155 Loop time of 187.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.979 hours/ns, 5.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.26 | 186.26 | 186.26 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13404 | 0.13404 | 0.13404 | 0.0 | 0.07 Output | 0.00018 | 0.00018 | 0.00018 | 0.0 | 0.00 Modify | 0.63837 | 0.63837 | 0.63837 | 0.0 | 0.34 Other | | 0.0952 | | | 0.05 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: 311074 ave 311074 max 311074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311074 Ave neighs/atom = 77.7685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396794063044, Press = 0.49045188242355 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13873.306 -13873.306 -14016.81 -14016.81 277.61808 277.61808 48052.981 48052.981 536.62155 536.62155 126000 -13875.932 -13875.932 -14019.08 -14019.08 276.92918 276.92918 48020.669 48020.669 1161.7962 1161.7962 Loop time of 191.806 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.279 hours/ns, 5.214 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.92 | 190.92 | 190.92 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13864 | 0.13864 | 0.13864 | 0.0 | 0.07 Output | 0.00019214 | 0.00019214 | 0.00019214 | 0.0 | 0.00 Modify | 0.65136 | 0.65136 | 0.65136 | 0.0 | 0.34 Other | | 0.0959 | | | 0.05 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: 311214 ave 311214 max 311214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311214 Ave neighs/atom = 77.8035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396571847427, Press = 0.040499051876759 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13875.932 -13875.932 -14019.08 -14019.08 276.92918 276.92918 48020.669 48020.669 1161.7962 1161.7962 127000 -13875.635 -13875.635 -14015.406 -14015.406 270.39734 270.39734 48073.893 48073.893 88.377758 88.377758 Loop time of 192.901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.584 hours/ns, 5.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.01 | 192.01 | 192.01 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13855 | 0.13855 | 0.13855 | 0.0 | 0.07 Output | 0.00023788 | 0.00023788 | 0.00023788 | 0.0 | 0.00 Modify | 0.65733 | 0.65733 | 0.65733 | 0.0 | 0.34 Other | | 0.09507 | | | 0.05 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: 311164 ave 311164 max 311164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311164 Ave neighs/atom = 77.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396286666201, Press = -0.198629094300009 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13875.635 -13875.635 -14015.406 -14015.406 270.39734 270.39734 48073.893 48073.893 88.377758 88.377758 128000 -13873.825 -13873.825 -14015.691 -14015.691 274.45033 274.45033 48106.854 48106.854 -1048.7914 -1048.7914 Loop time of 187.667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.130 hours/ns, 5.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.8 | 186.8 | 186.8 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13515 | 0.13515 | 0.13515 | 0.0 | 0.07 Output | 0.00018113 | 0.00018113 | 0.00018113 | 0.0 | 0.00 Modify | 0.63883 | 0.63883 | 0.63883 | 0.0 | 0.34 Other | | 0.09308 | | | 0.05 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: 311194 ave 311194 max 311194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311194 Ave neighs/atom = 77.7985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401558320586, Press = 0.0786446569362305 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13873.825 -13873.825 -14015.691 -14015.691 274.45033 274.45033 48106.854 48106.854 -1048.7914 -1048.7914 129000 -13878.853 -13878.853 -14017.182 -14017.182 267.60819 267.60819 48065.968 48065.968 46.887538 46.887538 Loop time of 187.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.023 hours/ns, 5.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.42 | 186.42 | 186.42 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1356 | 0.1356 | 0.1356 | 0.0 | 0.07 Output | 0.00018099 | 0.00018099 | 0.00018099 | 0.0 | 0.00 Modify | 0.63868 | 0.63868 | 0.63868 | 0.0 | 0.34 Other | | 0.09242 | | | 0.05 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: 311058 ave 311058 max 311058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311058 Ave neighs/atom = 77.7645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40727820543, Press = 0.232998546657295 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13878.853 -13878.853 -14017.182 -14017.182 267.60819 267.60819 48065.968 48065.968 46.887538 46.887538 130000 -13874.133 -13874.133 -14016.833 -14016.833 276.06294 276.06294 48060.99 48060.99 268.17156 268.17156 Loop time of 187.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.005 hours/ns, 5.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.35 | 186.35 | 186.35 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13551 | 0.13551 | 0.13551 | 0.0 | 0.07 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.63791 | 0.63791 | 0.63791 | 0.0 | 0.34 Other | | 0.0933 | | | 0.05 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: 311366 ave 311366 max 311366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311366 Ave neighs/atom = 77.8415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404977362752, Press = 0.107903446020263 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13874.133 -13874.133 -14016.833 -14016.833 276.06294 276.06294 48060.99 48060.99 268.17156 268.17156 131000 -13882.588 -13882.588 -14021.557 -14021.557 268.84528 268.84528 48055.389 48055.389 -149.04295 -149.04295 Loop time of 187.654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.126 hours/ns, 5.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.79 | 186.79 | 186.79 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13519 | 0.13519 | 0.13519 | 0.0 | 0.07 Output | 0.00018253 | 0.00018253 | 0.00018253 | 0.0 | 0.00 Modify | 0.63913 | 0.63913 | 0.63913 | 0.0 | 0.34 Other | | 0.09369 | | | 0.05 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: 311230 ave 311230 max 311230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311230 Ave neighs/atom = 77.8075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399487450769, Press = -0.0133369011782895 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13882.588 -13882.588 -14021.557 -14021.557 268.84528 268.84528 48055.389 48055.389 -149.04295 -149.04295 132000 -13873.505 -13873.505 -14016.375 -14016.375 276.39094 276.39094 48091.349 48091.349 -538.09455 -538.09455 Loop time of 189.487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.635 hours/ns, 5.277 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.61 | 188.61 | 188.61 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13619 | 0.13619 | 0.13619 | 0.0 | 0.07 Output | 0.00024994 | 0.00024994 | 0.00024994 | 0.0 | 0.00 Modify | 0.64817 | 0.64817 | 0.64817 | 0.0 | 0.34 Other | | 0.09419 | | | 0.05 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: 311316 ave 311316 max 311316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311316 Ave neighs/atom = 77.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384739082491, Press = 0.022211931732185 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13873.505 -13873.505 -14016.375 -14016.375 276.39094 276.39094 48091.349 48091.349 -538.09455 -538.09455 133000 -13876.644 -13876.644 -14017.764 -14017.764 273.00609 273.00609 48099.702 48099.702 -978.44248 -978.44248 Loop time of 188.169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.269 hours/ns, 5.314 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.3 | 187.3 | 187.3 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13642 | 0.13642 | 0.13642 | 0.0 | 0.07 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.64302 | 0.64302 | 0.64302 | 0.0 | 0.34 Other | | 0.09319 | | | 0.05 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: 311138 ave 311138 max 311138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311138 Ave neighs/atom = 77.7845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380893229506, Press = 0.356042007413164 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13876.644 -13876.644 -14017.764 -14017.764 273.00609 273.00609 48099.702 48099.702 -978.44248 -978.44248 134000 -13872.398 -13872.398 -14014.189 -14014.189 274.3059 274.3059 48016.707 48016.707 1812.7196 1812.7196 Loop time of 187.193 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.998 hours/ns, 5.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.32 | 186.32 | 186.32 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1358 | 0.1358 | 0.1358 | 0.0 | 0.07 Output | 0.00021496 | 0.00021496 | 0.00021496 | 0.0 | 0.00 Modify | 0.63905 | 0.63905 | 0.63905 | 0.0 | 0.34 Other | | 0.09346 | | | 0.05 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: 311178 ave 311178 max 311178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311178 Ave neighs/atom = 77.7945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376397961784, Press = 0.364549156283451 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13872.398 -13872.398 -14014.189 -14014.189 274.3059 274.3059 48016.707 48016.707 1812.7196 1812.7196 135000 -13877.396 -13877.396 -14016.344 -14016.344 268.80439 268.80439 48044.473 48044.473 836.16781 836.16781 Loop time of 188.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.377 hours/ns, 5.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.68 | 187.68 | 187.68 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13545 | 0.13545 | 0.13545 | 0.0 | 0.07 Output | 0.0002404 | 0.0002404 | 0.0002404 | 0.0 | 0.00 Modify | 0.64296 | 0.64296 | 0.64296 | 0.0 | 0.34 Other | | 0.09385 | | | 0.05 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: 311254 ave 311254 max 311254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311254 Ave neighs/atom = 77.8135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374444263314, Press = -0.109276590522009 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13877.396 -13877.396 -14016.344 -14016.344 268.80439 268.80439 48044.473 48044.473 836.16781 836.16781 136000 -13873.936 -13873.936 -14015.036 -14015.036 272.96832 272.96832 48085.428 48085.428 -252.67615 -252.67615 Loop time of 187.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.147 hours/ns, 5.327 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.86 | 186.86 | 186.86 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1354 | 0.1354 | 0.1354 | 0.0 | 0.07 Output | 0.00018153 | 0.00018153 | 0.00018153 | 0.0 | 0.00 Modify | 0.6408 | 0.6408 | 0.6408 | 0.0 | 0.34 Other | | 0.09397 | | | 0.05 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: 311278 ave 311278 max 311278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311278 Ave neighs/atom = 77.8195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.359285172883, Press = -0.0266189397569729 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13873.936 -13873.936 -14015.036 -14015.036 272.96832 272.96832 48085.428 48085.428 -252.67615 -252.67615 137000 -13876.974 -13876.974 -14018.106 -14018.106 273.03067 273.03067 48074.091 48074.091 -231.31796 -231.31796 Loop time of 188.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.267 hours/ns, 5.315 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.29 | 187.29 | 187.29 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13573 | 0.13573 | 0.13573 | 0.0 | 0.07 Output | 0.00019154 | 0.00019154 | 0.00019154 | 0.0 | 0.00 Modify | 0.63996 | 0.63996 | 0.63996 | 0.0 | 0.34 Other | | 0.09385 | | | 0.05 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: 311172 ave 311172 max 311172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311172 Ave neighs/atom = 77.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356205607251, Press = 0.164219466150731 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13876.974 -13876.974 -14018.106 -14018.106 273.03067 273.03067 48074.091 48074.091 -231.31796 -231.31796 138000 -13874.684 -13874.684 -14016.611 -14016.611 274.56808 274.56808 48072.717 48072.717 -77.937347 -77.937347 Loop time of 187.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.188 hours/ns, 5.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.01 | 187.01 | 187.01 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13411 | 0.13411 | 0.13411 | 0.0 | 0.07 Output | 0.00018321 | 0.00018321 | 0.00018321 | 0.0 | 0.00 Modify | 0.64117 | 0.64117 | 0.64117 | 0.0 | 0.34 Other | | 0.09444 | | | 0.05 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: 311230 ave 311230 max 311230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311230 Ave neighs/atom = 77.8075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358215834765, Press = 0.0834603678015525 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13874.684 -13874.684 -14016.611 -14016.611 274.56808 274.56808 48072.717 48072.717 -77.937347 -77.937347 139000 -13874.978 -13874.978 -14014.302 -14014.302 269.53198 269.53198 48070.763 48070.763 79.722405 79.722405 Loop time of 188.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.280 hours/ns, 5.313 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.33 | 187.33 | 187.33 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13556 | 0.13556 | 0.13556 | 0.0 | 0.07 Output | 0.00018118 | 0.00018118 | 0.00018118 | 0.0 | 0.00 Modify | 0.6437 | 0.6437 | 0.6437 | 0.0 | 0.34 Other | | 0.09279 | | | 0.05 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: 311210 ave 311210 max 311210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311210 Ave neighs/atom = 77.8025 Neighbor list builds = 0 Dangerous builds = 0 48068.2143712334 LAMMPS calculation completed