LAMMPS (8 Apr 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) 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 = 5.4571148 5.4571148 5.4571148 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.571148 54.571148 54.571148) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 162513.437779338 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_040570764911_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22394.938 -22394.938 -22718.72 -22718.72 313.15 313.15 162513.44 162513.44 2128.0497 2128.0497 1000 -22042.247 -22042.247 -22359.544 -22359.544 306.87799 306.87799 163611.11 163611.11 315.60206 315.60206 Loop time of 11.2739 on 1 procs for 1000 steps with 8000 atoms Performance: 7.664 ns/day, 3.132 hours/ns, 88.700 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043526 | 0.043526 | 0.043526 | 0.0 | 0.39 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.28375 | 0.28375 | 0.28375 | 0.0 | 2.52 Other | | 0.03013 | | | 0.27 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22042.247 -22042.247 -22359.544 -22359.544 306.87799 306.87799 163611.11 163611.11 315.60206 315.60206 2000 -22079.256 -22079.256 -22403.352 -22484.397 334.97913 334.97913 163795.32 163795.32 -442.53519 -442.53519 Loop time of 12.2663 on 1 procs for 1000 steps with 8000 atoms Performance: 7.044 ns/day, 3.407 hours/ns, 81.524 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 | 11.915 | 11.915 | 11.915 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041224 | 0.041224 | 0.041224 | 0.0 | 0.34 Output | 6.25e-05 | 6.25e-05 | 6.25e-05 | 0.0 | 0.00 Modify | 0.28082 | 0.28082 | 0.28082 | 0.0 | 2.29 Other | | 0.02941 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275914.0 ave 275914 max 275914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275914 Ave neighs/atom = 34.489250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22038.045 -22038.045 -22384.397 -22384.397 334.97913 334.97913 163795.32 163795.32 -442.53519 -442.53519 3000 -22014.11 -22014.11 -22362.185 -22362.185 336.64487 336.64487 163679.98 163679.98 216.99172 216.99172 Loop time of 12.4461 on 1 procs for 1000 steps with 8000 atoms Performance: 6.942 ns/day, 3.457 hours/ns, 80.346 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 | 12.092 | 12.092 | 12.092 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041795 | 0.041795 | 0.041795 | 0.0 | 0.34 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.28255 | 0.28255 | 0.28255 | 0.0 | 2.27 Other | | 0.02989 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275310.0 ave 275310 max 275310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275310 Ave neighs/atom = 34.413750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22014.11 -22014.11 -22362.185 -22362.185 336.64487 336.64487 163679.98 163679.98 216.99172 216.99172 4000 -22027.793 -22027.793 -22383.257 -22383.257 343.79132 343.79132 163741.46 163741.46 19.708701 19.708701 Loop time of 12.286 on 1 procs for 1000 steps with 8000 atoms Performance: 7.032 ns/day, 3.413 hours/ns, 81.394 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.937 | 11.937 | 11.937 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040676 | 0.040676 | 0.040676 | 0.0 | 0.33 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.27876 | 0.27876 | 0.27876 | 0.0 | 2.27 Other | | 0.02916 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275726.0 ave 275726 max 275726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275726 Ave neighs/atom = 34.465750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22027.793 -22027.793 -22383.257 -22383.257 343.79132 343.79132 163741.46 163741.46 19.708701 19.708701 5000 -22023.763 -22023.763 -22373.933 -22373.933 338.67126 338.67126 163856.3 163856.3 -503.53508 -503.53508 Loop time of 12.1418 on 1 procs for 1000 steps with 8000 atoms Performance: 7.116 ns/day, 3.373 hours/ns, 82.360 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.796 | 11.796 | 11.796 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040274 | 0.040274 | 0.040274 | 0.0 | 0.33 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.27635 | 0.27635 | 0.27635 | 0.0 | 2.28 Other | | 0.02883 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274982.0 ave 274982 max 274982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274982 Ave neighs/atom = 34.372750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.676426715031, Press = 159.516039045928 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22023.763 -22023.763 -22373.933 -22373.933 338.67126 338.67126 163856.3 163856.3 -503.53508 -503.53508 6000 -22020.862 -22020.862 -22366.003 -22366.003 333.80809 333.80809 163494.21 163494.21 955.79117 955.79117 Loop time of 11.9602 on 1 procs for 1000 steps with 8000 atoms Performance: 7.224 ns/day, 3.322 hours/ns, 83.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.612 | 11.612 | 11.612 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039936 | 0.039936 | 0.039936 | 0.0 | 0.33 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.27945 | 0.27945 | 0.27945 | 0.0 | 2.34 Other | | 0.02845 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275188.0 ave 275188 max 275188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275188 Ave neighs/atom = 34.398500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.531345733875, Press = 24.519459488697 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22020.862 -22020.862 -22366.003 -22366.003 333.80809 333.80809 163494.21 163494.21 955.79117 955.79117 7000 -22029.665 -22029.665 -22374.437 -22374.437 333.45067 333.45067 163726.12 163726.12 -14.135451 -14.135451 Loop time of 12.0033 on 1 procs for 1000 steps with 8000 atoms Performance: 7.198 ns/day, 3.334 hours/ns, 83.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.654 | 11.654 | 11.654 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039839 | 0.039839 | 0.039839 | 0.0 | 0.33 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.28054 | 0.28054 | 0.28054 | 0.0 | 2.34 Other | | 0.02855 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275946.0 ave 275946 max 275946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275946 Ave neighs/atom = 34.493250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.134793433238, Press = -7.07425606669805 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22029.665 -22029.665 -22374.437 -22374.437 333.45067 333.45067 163726.12 163726.12 -14.135451 -14.135451 8000 -22017.513 -22017.513 -22361.532 -22361.532 332.72251 332.72251 163844.54 163844.54 -366.64435 -366.64435 Loop time of 12.0747 on 1 procs for 1000 steps with 8000 atoms Performance: 7.155 ns/day, 3.354 hours/ns, 82.818 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.726 | 11.726 | 11.726 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039884 | 0.039884 | 0.039884 | 0.0 | 0.33 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.28 | 0.28 | 0.28 | 0.0 | 2.32 Other | | 0.02859 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275158.0 ave 275158 max 275158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275158 Ave neighs/atom = 34.394750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.078594163878, Press = 3.97956158501109 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22017.513 -22017.513 -22361.532 -22361.532 332.72251 332.72251 163844.54 163844.54 -366.64435 -366.64435 9000 -22027.527 -22027.527 -22372.728 -22372.728 333.86634 333.86634 163636.38 163636.38 394.59293 394.59293 Loop time of 11.6031 on 1 procs for 1000 steps with 8000 atoms Performance: 7.446 ns/day, 3.223 hours/ns, 86.184 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 | 11.265 | 11.265 | 11.265 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038587 | 0.038587 | 0.038587 | 0.0 | 0.33 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.27222 | 0.27222 | 0.27222 | 0.0 | 2.35 Other | | 0.0272 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275342.0 ave 275342 max 275342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275342 Ave neighs/atom = 34.417750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.038252141936, Press = 3.77342192637458 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22027.527 -22027.527 -22372.728 -22372.728 333.86634 333.86634 163636.38 163636.38 394.59293 394.59293 10000 -22024.461 -22024.461 -22360.659 -22360.659 325.15787 325.15787 163712.64 163712.64 101.05364 101.05364 Loop time of 11.6167 on 1 procs for 1000 steps with 8000 atoms Performance: 7.438 ns/day, 3.227 hours/ns, 86.083 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.278 | 11.278 | 11.278 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03852 | 0.03852 | 0.03852 | 0.0 | 0.33 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.27251 | 0.27251 | 0.27251 | 0.0 | 2.35 Other | | 0.0273 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275558.0 ave 275558 max 275558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275558 Ave neighs/atom = 34.444750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.168892326443, Press = -2.76107743735471 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22024.461 -22024.461 -22360.659 -22360.659 325.15787 325.15787 163712.64 163712.64 101.05364 101.05364 11000 -22018.6 -22018.6 -22369.674 -22369.674 339.54488 339.54488 163946.45 163946.45 -777.967 -777.967 Loop time of 11.8236 on 1 procs for 1000 steps with 8000 atoms Performance: 7.307 ns/day, 3.284 hours/ns, 84.577 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.482 | 11.482 | 11.482 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038893 | 0.038893 | 0.038893 | 0.0 | 0.33 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27461 | 0.27461 | 0.27461 | 0.0 | 2.32 Other | | 0.02777 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275624.0 ave 275624 max 275624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275624 Ave neighs/atom = 34.453000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.222971770567, Press = 2.48640570296289 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22018.6 -22018.6 -22369.674 -22369.674 339.54488 339.54488 163946.45 163946.45 -777.967 -777.967 12000 -22027.147 -22027.147 -22357.109 -22357.109 319.12726 319.12726 163535.66 163535.66 698.11196 698.11196 Loop time of 11.1865 on 1 procs for 1000 steps with 8000 atoms Performance: 7.724 ns/day, 3.107 hours/ns, 89.394 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037054 | 0.037054 | 0.037054 | 0.0 | 0.33 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.26406 | 0.26406 | 0.26406 | 0.0 | 2.36 Other | | 0.026 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274974.0 ave 274974 max 274974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274974 Ave neighs/atom = 34.371750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.314745881507, Press = 4.76501576565419 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22027.147 -22027.147 -22357.109 -22357.109 319.12726 319.12726 163535.66 163535.66 698.11196 698.11196 13000 -22032.081 -22032.081 -22369.608 -22369.608 326.44394 326.44394 163711.92 163711.92 4.9700036 4.9700036 Loop time of 10.9555 on 1 procs for 1000 steps with 8000 atoms Performance: 7.886 ns/day, 3.043 hours/ns, 91.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.633 | 10.633 | 10.633 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036488 | 0.036488 | 0.036488 | 0.0 | 0.33 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.26091 | 0.26091 | 0.26091 | 0.0 | 2.38 Other | | 0.02524 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275860.0 ave 275860 max 275860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275860 Ave neighs/atom = 34.482500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.169940528252, Press = -1.04879901162416 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22032.081 -22032.081 -22369.608 -22369.608 326.44394 326.44394 163711.92 163711.92 4.9700036 4.9700036 14000 -22024.281 -22024.281 -22366.972 -22366.972 331.438 331.438 163809.52 163809.52 -279.45201 -279.45201 Loop time of 11.0481 on 1 procs for 1000 steps with 8000 atoms Performance: 7.820 ns/day, 3.069 hours/ns, 90.513 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.724 | 10.724 | 10.724 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036574 | 0.036574 | 0.036574 | 0.0 | 0.33 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.26235 | 0.26235 | 0.26235 | 0.0 | 2.37 Other | | 0.0255 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275380.0 ave 275380 max 275380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275380 Ave neighs/atom = 34.422500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.140201106969, Press = 1.08818229252295 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22024.281 -22024.281 -22366.972 -22366.972 331.438 331.438 163809.52 163809.52 -279.45201 -279.45201 15000 -22023.709 -22023.709 -22365.575 -22365.575 330.64008 330.64008 163660.02 163660.02 290.96181 290.96181 Loop time of 11.0758 on 1 procs for 1000 steps with 8000 atoms Performance: 7.801 ns/day, 3.077 hours/ns, 90.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.752 | 10.752 | 10.752 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036421 | 0.036421 | 0.036421 | 0.0 | 0.33 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.26171 | 0.26171 | 0.26171 | 0.0 | 2.36 Other | | 0.02533 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275306.0 ave 275306 max 275306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275306 Ave neighs/atom = 34.413250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.071620403555, Press = 1.60340361890168 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22023.709 -22023.709 -22365.575 -22365.575 330.64008 330.64008 163660.02 163660.02 290.96181 290.96181 16000 -22031.682 -22031.682 -22376.784 -22376.784 333.76993 333.76993 163682.88 163682.88 150.47848 150.47848 Loop time of 11.304 on 1 procs for 1000 steps with 8000 atoms Performance: 7.643 ns/day, 3.140 hours/ns, 88.465 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.975 | 10.975 | 10.975 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036972 | 0.036972 | 0.036972 | 0.0 | 0.33 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.26613 | 0.26613 | 0.26613 | 0.0 | 2.35 Other | | 0.02594 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275438.0 ave 275438 max 275438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275438 Ave neighs/atom = 34.429750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.024110917879, Press = -1.32543357870371 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22031.682 -22031.682 -22376.784 -22376.784 333.76993 333.76993 163682.88 163682.88 150.47848 150.47848 17000 -22020.588 -22020.588 -22361.951 -22361.951 330.15325 330.15325 164033.9 164033.9 -1166.36 -1166.36 Loop time of 11.0411 on 1 procs for 1000 steps with 8000 atoms Performance: 7.825 ns/day, 3.067 hours/ns, 90.571 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.718 | 10.718 | 10.718 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036686 | 0.036686 | 0.036686 | 0.0 | 0.33 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.26125 | 0.26125 | 0.26125 | 0.0 | 2.37 Other | | 0.02549 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275212.0 ave 275212 max 275212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275212 Ave neighs/atom = 34.401500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.054814244378, Press = 0.957255255461019 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22020.588 -22020.588 -22361.951 -22361.951 330.15325 330.15325 164033.9 164033.9 -1166.36 -1166.36 18000 -22022.743 -22022.743 -22388.208 -22388.208 353.4643 353.4643 163621.47 163621.47 486.97479 486.97479 Loop time of 11.0994 on 1 procs for 1000 steps with 8000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.095 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.776 | 10.776 | 10.776 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036498 | 0.036498 | 0.036498 | 0.0 | 0.33 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.26146 | 0.26146 | 0.26146 | 0.0 | 2.36 Other | | 0.0256 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275056.0 ave 275056 max 275056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275056 Ave neighs/atom = 34.382000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.075134307671, Press = 2.22063678801354 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22022.743 -22022.743 -22388.208 -22388.208 353.4643 353.4643 163621.47 163621.47 486.97479 486.97479 19000 -22027.998 -22027.998 -22375.273 -22375.273 335.87079 335.87079 163642.22 163642.22 334.2249 334.2249 Loop time of 11.1215 on 1 procs for 1000 steps with 8000 atoms Performance: 7.769 ns/day, 3.089 hours/ns, 89.916 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.795 | 10.795 | 10.795 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036636 | 0.036636 | 0.036636 | 0.0 | 0.33 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.26384 | 0.26384 | 0.26384 | 0.0 | 2.37 Other | | 0.02576 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274864.0 ave 274864 max 274864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274864 Ave neighs/atom = 34.358000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.04902300709, Press = -0.467816777321614 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22027.998 -22027.998 -22375.273 -22375.273 335.87079 335.87079 163642.22 163642.22 334.2249 334.2249 20000 -22019.924 -22019.924 -22366.716 -22366.716 335.40452 335.40452 163861.08 163861.08 -504.75671 -504.75671 Loop time of 11.2361 on 1 procs for 1000 steps with 8000 atoms Performance: 7.690 ns/day, 3.121 hours/ns, 88.999 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.909 | 10.909 | 10.909 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036883 | 0.036883 | 0.036883 | 0.0 | 0.33 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26402 | 0.26402 | 0.26402 | 0.0 | 2.35 Other | | 0.02582 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 5.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274604.0 ave 274604 max 274604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274604 Ave neighs/atom = 34.325500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931806430505, Press = -1.17307103250918 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22106.087 -22106.087 -22413.4 -22413.4 297.22138 297.22138 163572.79 163572.79 58.46534 58.46534 21000 -22104.025 -22104.025 -22411.034 -22411.034 296.92835 296.92835 163562.18 163562.18 152.72684 152.72684 Loop time of 10.5053 on 1 procs for 1000 steps with 8000 atoms Performance: 8.224 ns/day, 2.918 hours/ns, 95.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.186 | 10.186 | 10.186 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036259 | 0.036259 | 0.036259 | 0.0 | 0.35 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.25793 | 0.25793 | 0.25793 | 0.0 | 2.46 Other | | 0.02462 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274622.0 ave 274622 max 274622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274622 Ave neighs/atom = 34.327750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980705943461, Press = -1.52348700410131 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22104.025 -22104.025 -22411.034 -22411.034 296.92835 296.92835 163562.18 163562.18 152.72684 152.72684 22000 -22100.987 -22100.987 -22405.99 -22405.99 294.98726 294.98726 163535.06 163535.06 255.86522 255.86522 Loop time of 10.137 on 1 procs for 1000 steps with 8000 atoms Performance: 8.523 ns/day, 2.816 hours/ns, 98.648 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.826 | 9.826 | 9.826 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03538 | 0.03538 | 0.03538 | 0.0 | 0.35 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.25235 | 0.25235 | 0.25235 | 0.0 | 2.49 Other | | 0.02321 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274788.0 ave 274788 max 274788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274788 Ave neighs/atom = 34.348500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.985471450117, Press = -2.79240719056678 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22100.987 -22100.987 -22405.99 -22405.99 294.98726 294.98726 163535.06 163535.06 255.86522 255.86522 23000 -22107.315 -22107.315 -22412.822 -22412.822 295.47517 295.47517 163560.71 163560.71 156.64484 156.64484 Loop time of 9.8442 on 1 procs for 1000 steps with 8000 atoms Performance: 8.777 ns/day, 2.735 hours/ns, 101.583 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5389 | 9.5389 | 9.5389 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03481 | 0.03481 | 0.03481 | 0.0 | 0.35 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.2486 | 0.2486 | 0.2486 | 0.0 | 2.53 Other | | 0.02188 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274676.0 ave 274676 max 274676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274676 Ave neighs/atom = 34.334500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.080730109532, Press = -1.68607862469812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22107.315 -22107.315 -22412.822 -22412.822 295.47517 295.47517 163560.71 163560.71 156.64484 156.64484 24000 -22106.415 -22106.415 -22409.252 -22409.252 292.89315 292.89315 163606.28 163606.28 -50.887368 -50.887368 Loop time of 9.82466 on 1 procs for 1000 steps with 8000 atoms Performance: 8.794 ns/day, 2.729 hours/ns, 101.785 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5203 | 9.5203 | 9.5203 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034851 | 0.034851 | 0.034851 | 0.0 | 0.35 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.2477 | 0.2477 | 0.2477 | 0.0 | 2.52 Other | | 0.0218 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274596.0 ave 274596 max 274596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274596 Ave neighs/atom = 34.324500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.112882492723, Press = -1.02338587969841 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22106.415 -22106.415 -22409.252 -22409.252 292.89315 292.89315 163606.28 163606.28 -50.887368 -50.887368 25000 -22111.833 -22111.833 -22409.592 -22409.592 287.9813 287.9813 163649.55 163649.55 -245.75267 -245.75267 Loop time of 9.83676 on 1 procs for 1000 steps with 8000 atoms Performance: 8.783 ns/day, 2.732 hours/ns, 101.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5319 | 9.5319 | 9.5319 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034859 | 0.034859 | 0.034859 | 0.0 | 0.35 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.24812 | 0.24812 | 0.24812 | 0.0 | 2.52 Other | | 0.02182 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274648.0 ave 274648 max 274648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274648 Ave neighs/atom = 34.331000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.11181007258, Press = -0.989110758639321 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22111.833 -22111.833 -22409.592 -22409.592 287.9813 287.9813 163649.55 163649.55 -245.75267 -245.75267 26000 -22106.697 -22106.697 -22404.126 -22404.126 287.6624 287.6624 163689.59 163689.59 -382.02662 -382.02662 Loop time of 9.82226 on 1 procs for 1000 steps with 8000 atoms Performance: 8.796 ns/day, 2.728 hours/ns, 101.810 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5174 | 9.5174 | 9.5174 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034842 | 0.034842 | 0.034842 | 0.0 | 0.35 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.24807 | 0.24807 | 0.24807 | 0.0 | 2.53 Other | | 0.02194 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274738.0 ave 274738 max 274738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274738 Ave neighs/atom = 34.342250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.068155368428, Press = -1.36523736526126 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22106.697 -22106.697 -22404.126 -22404.126 287.6624 287.6624 163689.59 163689.59 -382.02662 -382.02662 27000 -22112.548 -22112.548 -22409.399 -22409.399 287.10341 287.10341 163734.83 163734.83 -620.50322 -620.50322 Loop time of 9.79537 on 1 procs for 1000 steps with 8000 atoms Performance: 8.820 ns/day, 2.721 hours/ns, 102.089 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.491 | 9.491 | 9.491 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03467 | 0.03467 | 0.03467 | 0.0 | 0.35 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.24781 | 0.24781 | 0.24781 | 0.0 | 2.53 Other | | 0.02187 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274792.0 ave 274792 max 274792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274792 Ave neighs/atom = 34.349000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.017837046178, Press = -2.24434350195674 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22112.548 -22112.548 -22409.399 -22409.399 287.10341 287.10341 163734.83 163734.83 -620.50322 -620.50322 28000 -22105.785 -22105.785 -22407.42 -22407.42 291.7301 291.7301 163657.48 163657.48 -231.89927 -231.89927 Loop time of 9.85366 on 1 procs for 1000 steps with 8000 atoms Performance: 8.768 ns/day, 2.737 hours/ns, 101.485 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5469 | 9.5469 | 9.5469 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035055 | 0.035055 | 0.035055 | 0.0 | 0.36 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.24936 | 0.24936 | 0.24936 | 0.0 | 2.53 Other | | 0.02233 | | | 0.23 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274624.0 ave 274624 max 274624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274624 Ave neighs/atom = 34.328000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.002672801763, Press = -1.08755117297788 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22105.785 -22105.785 -22407.42 -22407.42 291.7301 291.7301 163657.48 163657.48 -231.89927 -231.89927 29000 -22113.273 -22113.273 -22414.121 -22414.121 290.96854 290.96854 163631.21 163631.21 -199.60281 -199.60281 Loop time of 9.81332 on 1 procs for 1000 steps with 8000 atoms Performance: 8.804 ns/day, 2.726 hours/ns, 101.902 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5079 | 9.5079 | 9.5079 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034994 | 0.034994 | 0.034994 | 0.0 | 0.36 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24838 | 0.24838 | 0.24838 | 0.0 | 2.53 Other | | 0.02198 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274558.0 ave 274558 max 274558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274558 Ave neighs/atom = 34.319750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.007947077973, Press = -0.695125620053685 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22113.273 -22113.273 -22414.121 -22414.121 290.96854 290.96854 163631.21 163631.21 -199.60281 -199.60281 30000 -22109.328 -22109.328 -22414.833 -22414.833 295.47272 295.47272 163682.07 163682.07 -368.7682 -368.7682 Loop time of 9.8092 on 1 procs for 1000 steps with 8000 atoms Performance: 8.808 ns/day, 2.725 hours/ns, 101.945 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5044 | 9.5044 | 9.5044 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034838 | 0.034838 | 0.034838 | 0.0 | 0.36 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.24791 | 0.24791 | 0.24791 | 0.0 | 2.53 Other | | 0.02198 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274480.0 ave 274480 max 274480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274480 Ave neighs/atom = 34.310000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.028675610429, Press = -0.730034624397108 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22109.328 -22109.328 -22414.833 -22414.833 295.47272 295.47272 163682.07 163682.07 -368.7682 -368.7682 31000 -22100.859 -22100.859 -22410.47 -22410.47 299.44422 299.44422 163746.88 163746.88 -567.0013 -567.0013 Loop time of 9.82782 on 1 procs for 1000 steps with 8000 atoms Performance: 8.791 ns/day, 2.730 hours/ns, 101.752 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.523 | 9.523 | 9.523 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034727 | 0.034727 | 0.034727 | 0.0 | 0.35 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.2483 | 0.2483 | 0.2483 | 0.0 | 2.53 Other | | 0.02177 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274474.0 ave 274474 max 274474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274474 Ave neighs/atom = 34.309250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.040032592337, Press = -0.836163786845932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22100.859 -22100.859 -22410.47 -22410.47 299.44422 299.44422 163746.88 163746.88 -567.0013 -567.0013 32000 -22110.813 -22110.813 -22411.696 -22411.696 291.00329 291.00329 163783.76 163783.76 -780.95466 -780.95466 Loop time of 9.83996 on 1 procs for 1000 steps with 8000 atoms Performance: 8.781 ns/day, 2.733 hours/ns, 101.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5352 | 9.5352 | 9.5352 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034831 | 0.034831 | 0.034831 | 0.0 | 0.35 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.24797 | 0.24797 | 0.24797 | 0.0 | 2.52 Other | | 0.02194 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274548.0 ave 274548 max 274548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274548 Ave neighs/atom = 34.318500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.089282120242, Press = -1.16690341475484 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22110.813 -22110.813 -22411.696 -22411.696 291.00329 291.00329 163783.76 163783.76 -780.95466 -780.95466 33000 -22103.813 -22103.813 -22411.65 -22411.65 297.72844 297.72844 163742.55 163742.55 -585.97722 -585.97722 Loop time of 9.83897 on 1 procs for 1000 steps with 8000 atoms Performance: 8.781 ns/day, 2.733 hours/ns, 101.637 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5331 | 9.5331 | 9.5331 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03504 | 0.03504 | 0.03504 | 0.0 | 0.36 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.2488 | 0.2488 | 0.2488 | 0.0 | 2.53 Other | | 0.02202 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274500.0 ave 274500 max 274500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274500 Ave neighs/atom = 34.312500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.12744749093, Press = -0.72638125120397 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22103.813 -22103.813 -22411.65 -22411.65 297.72844 297.72844 163742.55 163742.55 -585.97722 -585.97722 34000 -22115.951 -22115.951 -22414.37 -22414.37 288.62031 288.62031 163637.71 163637.71 -264.13165 -264.13165 Loop time of 9.83732 on 1 procs for 1000 steps with 8000 atoms Performance: 8.783 ns/day, 2.733 hours/ns, 101.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5321 | 9.5321 | 9.5321 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034962 | 0.034962 | 0.034962 | 0.0 | 0.36 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24827 | 0.24827 | 0.24827 | 0.0 | 2.52 Other | | 0.02194 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274536.0 ave 274536 max 274536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274536 Ave neighs/atom = 34.317000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.122069527079, Press = -0.337215682823923 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22115.951 -22115.951 -22414.37 -22414.37 288.62031 288.62031 163637.71 163637.71 -264.13165 -264.13165 35000 -22107.656 -22107.656 -22409.69 -22409.69 292.11591 292.11591 163653.17 163653.17 -256.95098 -256.95098 Loop time of 9.82316 on 1 procs for 1000 steps with 8000 atoms Performance: 8.796 ns/day, 2.729 hours/ns, 101.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5183 | 9.5183 | 9.5183 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034929 | 0.034929 | 0.034929 | 0.0 | 0.36 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.24806 | 0.24806 | 0.24806 | 0.0 | 2.53 Other | | 0.02187 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274498.0 ave 274498 max 274498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274498 Ave neighs/atom = 34.312250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.108480211588, Press = -0.308728557167733 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22107.656 -22107.656 -22409.69 -22409.69 292.11591 292.11591 163653.17 163653.17 -256.95098 -256.95098 36000 -22117.635 -22117.635 -22417.857 -22417.857 290.36372 290.36372 163656.81 163656.81 -321.28076 -321.28076 Loop time of 9.81162 on 1 procs for 1000 steps with 8000 atoms Performance: 8.806 ns/day, 2.725 hours/ns, 101.920 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5064 | 9.5064 | 9.5064 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034844 | 0.034844 | 0.034844 | 0.0 | 0.36 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.24833 | 0.24833 | 0.24833 | 0.0 | 2.53 Other | | 0.02203 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274734.0 ave 274734 max 274734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274734 Ave neighs/atom = 34.341750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.066419053588, Press = -0.295864341098214 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22117.635 -22117.635 -22417.857 -22417.857 290.36372 290.36372 163656.81 163656.81 -321.28076 -321.28076 37000 -22106.125 -22106.125 -22408.616 -22408.616 292.558 292.558 163755.65 163755.65 -627.24193 -627.24193 Loop time of 9.82981 on 1 procs for 1000 steps with 8000 atoms Performance: 8.790 ns/day, 2.731 hours/ns, 101.731 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5254 | 9.5254 | 9.5254 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034829 | 0.034829 | 0.034829 | 0.0 | 0.35 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.24779 | 0.24779 | 0.24779 | 0.0 | 2.52 Other | | 0.02173 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274542.0 ave 274542 max 274542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274542 Ave neighs/atom = 34.317750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.061895402825, Press = -0.255634308558393 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7893487 ghost atom cutoff = 5.7893487 binsize = 2.8946743, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.78934866 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22106.125 -22106.125 -22408.616 -22408.616 292.558 292.558 163755.65 163755.65 -627.24193 -627.24193 38000 -22104.595 -22104.595 -22406.585 -22406.585 292.07358 292.07358 163779.81 163779.81 -754.57289 -754.57289 Loop time of 9.83376 on 1 procs for 1000 steps with 8000 atoms Performance: 8.786 ns/day, 2.732 hours/ns, 101.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5289 | 9.5289 | 9.5289 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034745 | 0.034745 | 0.034745 | 0.0 | 0.35 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.24821 | 0.24821 | 0.24821 | 0.0 | 2.52 Other | | 0.02188 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274464.0 ave 274464 max 274464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274464 Ave neighs/atom = 34.308000 Neighbor list builds = 0 Dangerous builds = 0 163589.601754367 LAMMPS calculation completed