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 = 5.4305457 5.4305457 5.4305457 Created orthogonal box = (0 0 0) to (54.305457 54.305457 54.305457) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.305457 54.305457 54.305457) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160151.280490546 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_533426548156_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.677 | 4.677 | 4.677 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36509.899 -36509.899 -36854.36 -36854.36 333.15 333.15 160151.28 160151.28 2297.3495 2297.3495 1000 -36116.69 -36116.69 -36460.865 -36460.865 332.87291 332.87291 158396.92 158396.92 214.4868 214.4868 Loop time of 366.507 on 1 procs for 1000 steps with 8000 atoms Performance: 0.236 ns/day, 101.807 hours/ns, 2.728 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 | 364.81 | 364.81 | 364.81 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20377 | 0.20377 | 0.20377 | 0.0 | 0.06 Output | 0.00036631 | 0.00036631 | 0.00036631 | 0.0 | 0.00 Modify | 1.3284 | 1.3284 | 1.3284 | 0.0 | 0.36 Other | | 0.161 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36116.69 -36116.69 -36460.865 -36460.865 332.87291 332.87291 158396.92 158396.92 214.4868 214.4868 2000 -36154.409 -36154.409 -36494.263 -36494.263 328.69438 328.69438 158520.25 158520.25 407.17252 407.17252 Loop time of 370.572 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.937 hours/ns, 2.699 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 | 368.88 | 368.88 | 368.88 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20255 | 0.20255 | 0.20255 | 0.0 | 0.05 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 1.3241 | 1.3241 | 1.3241 | 0.0 | 0.36 Other | | 0.1631 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 390912 ave 390912 max 390912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390912 Ave neighs/atom = 48.864 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36154.409 -36154.409 -36494.263 -36494.263 328.69438 328.69438 158520.25 158520.25 407.17252 407.17252 3000 -36128.334 -36128.334 -36477.266 -36477.266 337.4745 337.4745 158366.17 158366.17 230.80921 230.80921 Loop time of 372.584 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.496 hours/ns, 2.684 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.88 | 370.88 | 370.88 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20676 | 0.20676 | 0.20676 | 0.0 | 0.06 Output | 0.00027714 | 0.00027714 | 0.00027714 | 0.0 | 0.00 Modify | 1.3372 | 1.3372 | 1.3372 | 0.0 | 0.36 Other | | 0.1635 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 388140 ave 388140 max 388140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388140 Ave neighs/atom = 48.5175 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36128.334 -36128.334 -36477.266 -36477.266 337.4745 337.4745 158366.17 158366.17 230.80921 230.80921 4000 -36150.224 -36150.224 -36488.52 -36488.52 327.18736 327.18736 158532.74 158532.74 -46.137569 -46.137569 Loop time of 371.908 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.308 hours/ns, 2.689 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.2 | 370.2 | 370.2 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20551 | 0.20551 | 0.20551 | 0.0 | 0.06 Output | 0.00032311 | 0.00032311 | 0.00032311 | 0.0 | 0.00 Modify | 1.3389 | 1.3389 | 1.3389 | 0.0 | 0.36 Other | | 0.1634 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 391102 ave 391102 max 391102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391102 Ave neighs/atom = 48.88775 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36150.224 -36150.224 -36488.52 -36488.52 327.18736 327.18736 158532.74 158532.74 -46.137569 -46.137569 5000 -36130.67 -36130.67 -36477.46 -36477.46 335.40258 335.40258 158328.01 158328.01 645.84298 645.84298 Loop time of 371.574 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.215 hours/ns, 2.691 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 | 369.86 | 369.86 | 369.86 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20735 | 0.20735 | 0.20735 | 0.0 | 0.06 Output | 0.00023021 | 0.00023021 | 0.00023021 | 0.0 | 0.00 Modify | 1.3422 | 1.3422 | 1.3422 | 0.0 | 0.36 Other | | 0.1634 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6729 ave 6729 max 6729 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: 389076 ave 389076 max 389076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389076 Ave neighs/atom = 48.6345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.453379643693, Press = 34.113495583191 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36130.67 -36130.67 -36477.46 -36477.46 335.40258 335.40258 158328.01 158328.01 645.84298 645.84298 6000 -36148.109 -36148.109 -36485.973 -36485.973 326.76984 326.76984 158430.17 158430.17 191.22865 191.22865 Loop time of 371.602 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.223 hours/ns, 2.691 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 | 369.86 | 369.86 | 369.86 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20566 | 0.20566 | 0.20566 | 0.0 | 0.06 Output | 0.00023228 | 0.00023228 | 0.00023228 | 0.0 | 0.00 Modify | 1.3734 | 1.3734 | 1.3734 | 0.0 | 0.37 Other | | 0.1624 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 390598 ave 390598 max 390598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390598 Ave neighs/atom = 48.82475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.531502100239, Press = -29.1257771087336 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36148.109 -36148.109 -36485.973 -36485.973 326.76984 326.76984 158430.17 158430.17 191.22865 191.22865 7000 -36132.554 -36132.554 -36482.052 -36482.052 338.02153 338.02153 158464.38 158464.38 263.33027 263.33027 Loop time of 371.932 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.314 hours/ns, 2.689 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.19 | 370.19 | 370.19 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20662 | 0.20662 | 0.20662 | 0.0 | 0.06 Output | 0.00023509 | 0.00023509 | 0.00023509 | 0.0 | 0.00 Modify | 1.3704 | 1.3704 | 1.3704 | 0.0 | 0.37 Other | | 0.1638 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 390002 ave 390002 max 390002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390002 Ave neighs/atom = 48.75025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.262596877785, Press = -9.8783022001741 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36132.554 -36132.554 -36482.052 -36482.052 338.02153 338.02153 158464.38 158464.38 263.33027 263.33027 8000 -36145.837 -36145.837 -36485.574 -36485.574 328.58133 328.58133 158503.67 158503.67 -335.31889 -335.31889 Loop time of 372.745 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.540 hours/ns, 2.683 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 | 371 | 371 | 371 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20539 | 0.20539 | 0.20539 | 0.0 | 0.06 Output | 0.0002814 | 0.0002814 | 0.0002814 | 0.0 | 0.00 Modify | 1.3707 | 1.3707 | 1.3707 | 0.0 | 0.37 Other | | 0.1633 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 389678 ave 389678 max 389678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389678 Ave neighs/atom = 48.70975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.274374440221, Press = -10.6896024112417 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36145.837 -36145.837 -36485.574 -36485.574 328.58133 328.58133 158503.67 158503.67 -335.31889 -335.31889 9000 -36134.024 -36134.024 -36481.121 -36481.121 335.69893 335.69893 158583.93 158583.93 -473.37746 -473.37746 Loop time of 371.209 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.114 hours/ns, 2.694 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 | 369.47 | 369.47 | 369.47 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20664 | 0.20664 | 0.20664 | 0.0 | 0.06 Output | 0.00023719 | 0.00023719 | 0.00023719 | 0.0 | 0.00 Modify | 1.3712 | 1.3712 | 1.3712 | 0.0 | 0.37 Other | | 0.1629 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 389844 ave 389844 max 389844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389844 Ave neighs/atom = 48.7305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.211051041792, Press = 2.89312028608976 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36134.024 -36134.024 -36481.121 -36481.121 335.69893 335.69893 158583.93 158583.93 -473.37746 -473.37746 10000 -36146.033 -36146.033 -36489.108 -36489.108 331.80892 331.80892 158470.84 158470.84 80.780313 80.780313 Loop time of 371.035 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.065 hours/ns, 2.695 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 | 369.3 | 369.3 | 369.3 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20511 | 0.20511 | 0.20511 | 0.0 | 0.06 Output | 0.00024292 | 0.00024292 | 0.00024292 | 0.0 | 0.00 Modify | 1.3679 | 1.3679 | 1.3679 | 0.0 | 0.37 Other | | 0.1621 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 389170 ave 389170 max 389170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389170 Ave neighs/atom = 48.64625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.241238267713, Press = 1.3054811316074 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36146.033 -36146.033 -36489.108 -36489.108 331.80892 331.80892 158470.84 158470.84 80.780313 80.780313 11000 -36131.684 -36131.684 -36479.15 -36479.15 336.05612 336.05612 158527.06 158527.06 -315.19341 -315.19341 Loop time of 372.939 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.594 hours/ns, 2.681 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 | 371.2 | 371.2 | 371.2 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20395 | 0.20395 | 0.20395 | 0.0 | 0.05 Output | 0.00030469 | 0.00030469 | 0.00030469 | 0.0 | 0.00 Modify | 1.3702 | 1.3702 | 1.3702 | 0.0 | 0.37 Other | | 0.1628 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 389640 ave 389640 max 389640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389640 Ave neighs/atom = 48.705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.286846082914, Press = 0.812920694665733 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36131.684 -36131.684 -36479.15 -36479.15 336.05612 336.05612 158527.06 158527.06 -315.19341 -315.19341 12000 -36143.378 -36143.378 -36489.483 -36489.483 334.73975 334.73975 158453.25 158453.25 164.50849 164.50849 Loop time of 371.681 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.245 hours/ns, 2.690 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 | 369.93 | 369.93 | 369.93 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20675 | 0.20675 | 0.20675 | 0.0 | 0.06 Output | 0.00023804 | 0.00023804 | 0.00023804 | 0.0 | 0.00 Modify | 1.378 | 1.378 | 1.378 | 0.0 | 0.37 Other | | 0.1641 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 389906 ave 389906 max 389906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389906 Ave neighs/atom = 48.73825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.336719935698, Press = 0.261331970455622 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36143.378 -36143.378 -36489.483 -36489.483 334.73975 334.73975 158453.25 158453.25 164.50849 164.50849 13000 -36135.994 -36135.994 -36480.808 -36480.808 333.49062 333.49062 158569.66 158569.66 -609.16344 -609.16344 Loop time of 373.028 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.619 hours/ns, 2.681 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 | 371.28 | 371.28 | 371.28 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20389 | 0.20389 | 0.20389 | 0.0 | 0.05 Output | 0.0002355 | 0.0002355 | 0.0002355 | 0.0 | 0.00 Modify | 1.3799 | 1.3799 | 1.3799 | 0.0 | 0.37 Other | | 0.1642 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 389734 ave 389734 max 389734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389734 Ave neighs/atom = 48.71675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437286463081, Press = -2.4247137831426 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36135.994 -36135.994 -36480.808 -36480.808 333.49062 333.49062 158569.66 158569.66 -609.16344 -609.16344 14000 -36145.614 -36145.614 -36485.723 -36485.723 328.94079 328.94079 158652.13 158652.13 -932.37638 -932.37638 Loop time of 373.739 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.816 hours/ns, 2.676 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 | 371.98 | 371.98 | 371.98 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20553 | 0.20553 | 0.20553 | 0.0 | 0.05 Output | 0.00024913 | 0.00024913 | 0.00024913 | 0.0 | 0.00 Modify | 1.3894 | 1.3894 | 1.3894 | 0.0 | 0.37 Other | | 0.1645 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 389656 ave 389656 max 389656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389656 Ave neighs/atom = 48.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429443611171, Press = -1.19176442784172 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36145.614 -36145.614 -36485.723 -36485.723 328.94079 328.94079 158652.13 158652.13 -932.37638 -932.37638 15000 -36136.892 -36136.892 -36482.223 -36482.223 333.99089 333.99089 158486.77 158486.77 -197.9809 -197.9809 Loop time of 373.212 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.670 hours/ns, 2.679 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 | 371.46 | 371.46 | 371.46 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20539 | 0.20539 | 0.20539 | 0.0 | 0.06 Output | 0.00035532 | 0.00035532 | 0.00035532 | 0.0 | 0.00 Modify | 1.3811 | 1.3811 | 1.3811 | 0.0 | 0.37 Other | | 0.1636 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 389124 ave 389124 max 389124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389124 Ave neighs/atom = 48.6405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.264687778713, Press = 0.799027309303657 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36136.892 -36136.892 -36482.223 -36482.223 333.99089 333.99089 158486.77 158486.77 -197.9809 -197.9809 16000 -36151.008 -36151.008 -36485.095 -36485.095 323.11656 323.11656 158387.87 158387.87 501.29749 501.29749 Loop time of 372.645 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.512 hours/ns, 2.684 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.9 | 370.9 | 370.9 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20469 | 0.20469 | 0.20469 | 0.0 | 0.05 Output | 0.00027712 | 0.00027712 | 0.00027712 | 0.0 | 0.00 Modify | 1.377 | 1.377 | 1.377 | 0.0 | 0.37 Other | | 0.1643 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 390000 ave 390000 max 390000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390000 Ave neighs/atom = 48.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.196733464773, Press = 0.315390505707277 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36151.008 -36151.008 -36485.095 -36485.095 323.11656 323.11656 158387.87 158387.87 501.29749 501.29749 17000 -36135.792 -36135.792 -36480.374 -36480.374 333.26643 333.26643 158425.71 158425.71 48.076355 48.076355 Loop time of 373.054 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.626 hours/ns, 2.681 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 | 371.3 | 371.3 | 371.3 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20565 | 0.20565 | 0.20565 | 0.0 | 0.06 Output | 0.00023739 | 0.00023739 | 0.00023739 | 0.0 | 0.00 Modify | 1.3868 | 1.3868 | 1.3868 | 0.0 | 0.37 Other | | 0.1638 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 390072 ave 390072 max 390072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390072 Ave neighs/atom = 48.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.127993674821, Press = -0.498380191413928 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36135.792 -36135.792 -36480.374 -36480.374 333.26643 333.26643 158425.71 158425.71 48.076355 48.076355 18000 -36134.74 -36134.74 -36483.037 -36483.037 336.85987 336.85987 158406.54 158406.54 287.73333 287.73333 Loop time of 371.632 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.231 hours/ns, 2.691 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 | 369.89 | 369.89 | 369.89 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20366 | 0.20366 | 0.20366 | 0.0 | 0.05 Output | 0.00029956 | 0.00029956 | 0.00029956 | 0.0 | 0.00 Modify | 1.3715 | 1.3715 | 1.3715 | 0.0 | 0.37 Other | | 0.1632 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 390532 ave 390532 max 390532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390532 Ave neighs/atom = 48.8165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.153711807141, Press = -0.406156015846119 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36134.74 -36134.74 -36483.037 -36483.037 336.85987 336.85987 158406.54 158406.54 287.73333 287.73333 19000 -36132.768 -36132.768 -36482.622 -36482.622 338.3662 338.3662 158439.3 158439.3 133.37183 133.37183 Loop time of 373.879 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.855 hours/ns, 2.675 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 | 372.11 | 372.11 | 372.11 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2057 | 0.2057 | 0.2057 | 0.0 | 0.06 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 1.3972 | 1.3972 | 1.3972 | 0.0 | 0.37 Other | | 0.1651 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6730 ave 6730 max 6730 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: 390508 ave 390508 max 390508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390508 Ave neighs/atom = 48.8135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218257716052, Press = 1.06837710701848 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36132.768 -36132.768 -36482.622 -36482.622 338.3662 338.3662 158439.3 158439.3 133.37183 133.37183 20000 -36147.754 -36147.754 -36486.112 -36486.112 327.2473 327.2473 158279.18 158279.18 907.16324 907.16324 Loop time of 370.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.031 hours/ns, 2.696 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 | 369.18 | 369.18 | 369.18 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20582 | 0.20582 | 0.20582 | 0.0 | 0.06 Output | 0.00023925 | 0.00023925 | 0.00023925 | 0.0 | 0.00 Modify | 1.3587 | 1.3587 | 1.3587 | 0.0 | 0.37 Other | | 0.1627 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 389978 ave 389978 max 389978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389978 Ave neighs/atom = 48.74725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.216644443002, Press = 1.10411269255695 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36147.754 -36147.754 -36486.112 -36486.112 327.2473 327.2473 158279.18 158279.18 907.16324 907.16324 21000 -36139.662 -36139.662 -36480.448 -36480.448 329.59492 329.59492 158397.37 158397.37 72.793134 72.793134 Loop time of 371.878 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.300 hours/ns, 2.689 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.13 | 370.13 | 370.13 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20824 | 0.20824 | 0.20824 | 0.0 | 0.06 Output | 0.00023061 | 0.00023061 | 0.00023061 | 0.0 | 0.00 Modify | 1.3751 | 1.3751 | 1.3751 | 0.0 | 0.37 Other | | 0.1644 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 390666 ave 390666 max 390666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390666 Ave neighs/atom = 48.83325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.144162981868, Press = -0.531511108912213 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36139.662 -36139.662 -36480.448 -36480.448 329.59492 329.59492 158397.37 158397.37 72.793134 72.793134 22000 -36143.96 -36143.96 -36482.962 -36482.962 327.87064 327.87064 158480.61 158480.61 -200.8536 -200.8536 Loop time of 373.057 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.627 hours/ns, 2.681 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 | 371.31 | 371.31 | 371.31 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20643 | 0.20643 | 0.20643 | 0.0 | 0.06 Output | 0.00023063 | 0.00023063 | 0.00023063 | 0.0 | 0.00 Modify | 1.3805 | 1.3805 | 1.3805 | 0.0 | 0.37 Other | | 0.1639 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6728 ave 6728 max 6728 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: 390568 ave 390568 max 390568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390568 Ave neighs/atom = 48.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.153247760708, Press = -1.18628406155347 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36143.96 -36143.96 -36482.962 -36482.962 327.87064 327.87064 158480.61 158480.61 -200.8536 -200.8536 23000 -36143.236 -36143.236 -36485.949 -36485.949 331.45885 331.45885 158612.57 158612.57 -480.3317 -480.3317 Loop time of 372.174 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.382 hours/ns, 2.687 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.43 | 370.43 | 370.43 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20346 | 0.20346 | 0.20346 | 0.0 | 0.05 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 1.3762 | 1.3762 | 1.3762 | 0.0 | 0.37 Other | | 0.1628 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 389942 ave 389942 max 389942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389942 Ave neighs/atom = 48.74275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158889891265, Press = -1.59479223471582 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36143.236 -36143.236 -36485.949 -36485.949 331.45885 331.45885 158612.57 158612.57 -480.3317 -480.3317 24000 -36138.419 -36138.419 -36488.469 -36488.469 338.55576 338.55576 158614.8 158614.8 -429.68279 -429.68279 Loop time of 371.715 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.254 hours/ns, 2.690 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 | 369.97 | 369.97 | 369.97 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20468 | 0.20468 | 0.2064 | 0.0 | 0.06 Output | 0.00029116 | 0.00029116 | 0.00029116 | 0.0 | 0.00 Modify | 1.3848 | 1.3848 | 1.3848 | 0.0 | 0.37 Other | | 0.1618 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 388140 ave 388140 max 388140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388140 Ave neighs/atom = 48.5175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.419800567963, Press = 1.0826146996727 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36185.862 -36185.862 -36507.092 -36507.092 310.6819 310.6819 158532.39 158532.39 59.849706 59.849706 25000 -36183.178 -36183.178 -36508.489 -36508.489 314.62887 314.62887 158602.53 158602.53 -215.0566 -215.0566 Loop time of 369.913 on 1 procs for 1000 steps with 8000 atoms Performance: 0.234 ns/day, 102.754 hours/ns, 2.703 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 | 368.17 | 368.17 | 368.17 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20739 | 0.20739 | 0.20739 | 0.0 | 0.06 Output | 0.00028087 | 0.00028087 | 0.00028087 | 0.0 | 0.00 Modify | 1.3734 | 1.3734 | 1.3734 | 0.0 | 0.37 Other | | 0.1627 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 388330 ave 388330 max 388330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388330 Ave neighs/atom = 48.54125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.466585746855, Press = 0.0357405496169797 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36183.178 -36183.178 -36508.489 -36508.489 314.62887 314.62887 158602.53 158602.53 -215.0566 -215.0566 26000 -36179.477 -36179.477 -36505.952 -36505.952 315.75453 315.75453 158634.85 158634.85 -196.86347 -196.86347 Loop time of 369.933 on 1 procs for 1000 steps with 8000 atoms Performance: 0.234 ns/day, 102.759 hours/ns, 2.703 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 | 368.2 | 368.2 | 368.2 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20645 | 0.20645 | 0.20645 | 0.0 | 0.06 Output | 0.00023815 | 0.00023815 | 0.00023815 | 0.0 | 0.00 Modify | 1.3618 | 1.3618 | 1.3618 | 0.0 | 0.37 Other | | 0.1616 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6732 ave 6732 max 6732 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: 387718 ave 387718 max 387718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387718 Ave neighs/atom = 48.46475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.447662292298, Press = -0.260993047436675 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36179.477 -36179.477 -36505.952 -36505.952 315.75453 315.75453 158634.85 158634.85 -196.86347 -196.86347 27000 -36189.683 -36189.683 -36513.636 -36513.636 313.31474 313.31474 158666.35 158666.35 -198.72463 -198.72463 Loop time of 373.086 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.635 hours/ns, 2.680 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 | 371.32 | 371.32 | 371.32 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2092 | 0.2092 | 0.2092 | 0.0 | 0.06 Output | 0.00023092 | 0.00023092 | 0.00023092 | 0.0 | 0.00 Modify | 1.3916 | 1.3916 | 1.3916 | 0.0 | 0.37 Other | | 0.1638 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 387412 ave 387412 max 387412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387412 Ave neighs/atom = 48.4265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394055461633, Press = 2.05502445641855 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36189.683 -36189.683 -36513.636 -36513.636 313.31474 313.31474 158666.35 158666.35 -198.72463 -198.72463 28000 -36180.33 -36180.33 -36507.415 -36507.415 316.34424 316.34424 158608.87 158608.87 -145.82385 -145.82385 Loop time of 371.429 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.175 hours/ns, 2.692 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 | 369.67 | 369.67 | 369.67 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2073 | 0.2073 | 0.2073 | 0.0 | 0.06 Output | 0.00023557 | 0.00023557 | 0.00023557 | 0.0 | 0.00 Modify | 1.3867 | 1.3867 | 1.3867 | 0.0 | 0.37 Other | | 0.1623 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 386650 ave 386650 max 386650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386650 Ave neighs/atom = 48.33125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.324823724654, Press = 0.850442611100044 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36180.33 -36180.33 -36507.415 -36507.415 316.34424 316.34424 158608.87 158608.87 -145.82385 -145.82385 29000 -36184.348 -36184.348 -36506.222 -36506.222 311.3049 311.3049 158499.41 158499.41 239.21233 239.21233 Loop time of 375.428 on 1 procs for 1000 steps with 8000 atoms Performance: 0.230 ns/day, 104.286 hours/ns, 2.664 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 | 373.63 | 373.63 | 373.63 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21062 | 0.21062 | 0.21062 | 0.0 | 0.06 Output | 0.00035953 | 0.00035953 | 0.00035953 | 0.0 | 0.00 Modify | 1.4203 | 1.4203 | 1.4203 | 0.0 | 0.38 Other | | 0.166 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6729 ave 6729 max 6729 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: 387760 ave 387760 max 387760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387760 Ave neighs/atom = 48.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.301993851517, Press = 0.77148089262613 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36184.348 -36184.348 -36506.222 -36506.222 311.3049 311.3049 158499.41 158499.41 239.21233 239.21233 30000 -36181.771 -36181.771 -36508.295 -36508.295 315.8014 315.8014 158601.69 158601.69 44.368131 44.368131 Loop time of 375.525 on 1 procs for 1000 steps with 8000 atoms Performance: 0.230 ns/day, 104.312 hours/ns, 2.663 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 | 373.73 | 373.73 | 373.73 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20898 | 0.20898 | 0.20898 | 0.0 | 0.06 Output | 0.00037097 | 0.00037097 | 0.00037097 | 0.0 | 0.00 Modify | 1.4168 | 1.4168 | 1.4168 | 0.0 | 0.38 Other | | 0.1654 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 388360 ave 388360 max 388360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388360 Ave neighs/atom = 48.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.299610388262, Press = 0.525443325840899 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36181.771 -36181.771 -36508.295 -36508.295 315.8014 315.8014 158601.69 158601.69 44.368131 44.368131 31000 -36190.228 -36190.228 -36511.179 -36511.179 310.4121 310.4121 158717.8 158717.8 -601.62763 -601.62763 Loop time of 373.691 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.803 hours/ns, 2.676 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 | 371.92 | 371.92 | 371.92 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20689 | 0.20689 | 0.20689 | 0.0 | 0.06 Output | 0.00029096 | 0.00029096 | 0.00029096 | 0.0 | 0.00 Modify | 1.398 | 1.398 | 1.398 | 0.0 | 0.37 Other | | 0.1642 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 387482 ave 387482 max 387482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387482 Ave neighs/atom = 48.43525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295339508363, Press = 1.40103473996953 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36190.228 -36190.228 -36511.179 -36511.179 310.4121 310.4121 158717.8 158717.8 -601.62763 -601.62763 32000 -36182.938 -36182.938 -36506.22 -36506.22 312.66574 312.66574 158721.9 158721.9 -984.50649 -984.50649 Loop time of 374.567 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 104.046 hours/ns, 2.670 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 | 372.8 | 372.8 | 372.8 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20672 | 0.20672 | 0.20672 | 0.0 | 0.06 Output | 0.00024031 | 0.00024031 | 0.00024031 | 0.0 | 0.00 Modify | 1.4006 | 1.4006 | 1.4006 | 0.0 | 0.37 Other | | 0.1645 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 387058 ave 387058 max 387058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387058 Ave neighs/atom = 48.38225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.256474988292, Press = 1.05160147501351 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36182.938 -36182.938 -36506.22 -36506.22 312.66574 312.66574 158721.9 158721.9 -984.50649 -984.50649 33000 -36194.588 -36194.588 -36515.304 -36515.304 310.18483 310.18483 158604.44 158604.44 -7.4000986 -7.4000986 Loop time of 373.816 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.838 hours/ns, 2.675 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 | 372.03 | 372.03 | 372.03 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20885 | 0.20885 | 0.20885 | 0.0 | 0.06 Output | 0.00024479 | 0.00024479 | 0.00024479 | 0.0 | 0.00 Modify | 1.4081 | 1.4081 | 1.4081 | 0.0 | 0.38 Other | | 0.165 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 387538 ave 387538 max 387538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387538 Ave neighs/atom = 48.44225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.199358116834, Press = 0.788956224675904 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36194.588 -36194.588 -36515.304 -36515.304 310.18483 310.18483 158604.44 158604.44 -7.4000986 -7.4000986 34000 -36180.93 -36180.93 -36509.094 -36509.094 317.38795 317.38795 158580.24 158580.24 -44.085991 -44.085991 Loop time of 372.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.533 hours/ns, 2.683 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.95 | 370.95 | 370.95 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20771 | 0.20771 | 0.20771 | 0.0 | 0.06 Output | 0.00028306 | 0.00028306 | 0.00028306 | 0.0 | 0.00 Modify | 1.3965 | 1.3965 | 1.3965 | 0.0 | 0.37 Other | | 0.164 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 387174 ave 387174 max 387174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387174 Ave neighs/atom = 48.39675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.174667369779, Press = 0.335361583930801 Generated 0 of 0 mixed paated 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36226.212 -36226.212 -36529.92 -36529.92 293.73498 293.73498 158680.43 158680.43 -131.01047 -131.01047 35000 -36234.056 -36234.056 -36532.429 -36532.429 288.57556 288.57556 158777.77 158777.77 -137.2355 -137.2355 Loop time of 373.526 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.757 hours/ns, 2.677 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 | 371.77 | 371.77 | 371.77 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20197 | 0.20197 | 0.20197 | 0.0 | 0.05 Output | 0.00023247 | 0.00023247 | 0.00023247 | 0.0 | 0.00 Modify | 1.3886 | 1.3886 | 1.3886 | 0.0 | 0.37 Other | | 0.1671 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6734 ave 6734 max 6734 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: 386122 ave 386122 max 386122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386122 Ave neighs/atom = 48.26525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869720380641, Press = -0.185222226621418 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36234.056 -36234.056 -36532.429 -36532.429 288.57556 288.57556 158777.77 158777.77 -137.2355 -137.2355 36000 -36227.379 -36227.379 -36532.987 -36532.987 295.57288 295.57288 158661.74 158661.74 192.46501 192.46501 Loop time of 371.134 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.093 hours/ns, 2.694 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 | 369.4 | 369.4 | 369.4 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20205 | 0.20205 | 0.20205 | 0.0 | 0.05 Output | 0.00035631 | 0.00035631 | 0.00035631 | 0.0 | 0.00 Modify | 1.3698 | 1.3698 | 1.3698 | 0.0 | 0.37 Other | | 0.1659 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 384714 ave 384714 max 384714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384714 Ave neighs/atom = 48.08925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884583646643, Press = 0.247354990752484 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36227.379 -36227.379 -36532.987 -36532.987 295.57288 295.57288 158661.74 158661.74 192.46501 192.46501 37000 -36224.745 -36224.745 -36524.142 -36524.142 289.56555 289.56555 158653.7 158653.7 -25.933105 -25.933105 Loop time of 373.871 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.853 hours/ns, 2.675 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 | 372.1 | 372.1 | 372.1 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20148 | 0.20148 | 0.20148 | 0.0 | 0.05 Output | 0.00026876 | 0.00026876 | 0.00026876 | 0.0 | 0.00 Modify | 1.3978 | 1.3978 | 1.3978 | 0.0 | 0.37 Other | | 0.1671 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385408 ave 385408 max 385408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385408 Ave neighs/atom = 48.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87025864787, Press = 0.258261619334998 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36224.745 -36224.745 -36524.142 -36524.142 289.56555 289.56555 158653.7 158653.7 -25.933105 -25.933105 38000 -36226.48 -36226.48 -36529.05 -36529.05 292.63448 292.63448 158684.62 158684.62 28.407305 28.407305 Loop time of 374.057 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.905 hours/ns, 2.673 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 | 372.29 | 372.29 | 372.29 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20361 | 0.20361 | 0.20361 | 0.0 | 0.05 Output | 0.00054384 | 0.00054384 | 0.00054384 | 0.0 | 0.00 Modify | 1.3983 | 1.3983 | 1.3983 | 0.0 | 0.37 Other | | 0.1674 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 386026 ave 386026 max 386026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386026 Ave neighs/atom = 48.25325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85391709566, Press = -0.0813564435097349 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36226.48 -36226.48 -36529.05 -36529.05 292.63448 292.63448 158684.62 158684.62 28.407305 28.407305 39000 -36223.895 -36223.895 -36528.247 -36528.247 294.35773 294.35773 158736.45 158736.45 -203.80411 -203.80411 Loop time of 373.546 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.763 hours/ns, 2.677 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 | 371.78 | 371.78 | 371.78 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2039 | 0.2039 | 0.2039 | 0.0 | 0.05 Output | 0.00023643 | 0.00023643 | 0.00023643 | 0.0 | 0.00 Modify | 1.3942 | 1.3942 | 1.3942 | 0.0 | 0.37 Other | | 0.1664 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385520 ave 385520 max 385520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385520 Ave neighs/atom = 48.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847564811544, Press = -0.0290695418764328 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36223.895 -36223.895 -36528.247 -36528.247 294.35773 294.35773 158736.45 158736.45 -203.80411 -203.80411 40000 -36225.313 -36225.313 -36531.648 -36531.648 296.27522 296.27522 158757.73 158757.73 -51.573022 -51.573022 Loop time of 372.162 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.378 hours/ns, 2.687 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.42 | 370.42 | 370.42 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20236 | 0.20236 | 0.20236 | 0.0 | 0.05 Output | 0.00023673 | 0.00023673 | 0.00023673 | 0.0 | 0.00 Modify | 1.3753 | 1.3753 | 1.3753 | 0.0 | 0.37 Other | | 0.1661 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385440 ave 385440 max 385440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385440 Ave neighs/atom = 48.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89372832134, Press = 0.680153957199856 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36225.313 -36225.313 -36531.648 -36531.648 296.27522 296.27522 158757.73 158757.73 -51.573022 -51.573022 41000 -36228.464 -36228.464 -36535.021 -36535.021 296.49034 296.49034 158747.47 158747.47 61.273308 61.273308 Loop time of 371.309 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.141 hours/ns, 2.693 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.56 | 369.56 | 369.56 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20136 | 0.20136 | 0.20136 | 0.0 | 0.05 Output | 0.00027391 | 0.00027391 | 0.00027391 | 0.0 | 0.00 Modify | 1.3822 | 1.3822 | 1.3822 | 0.0 | 0.37 Other | | 0.1666 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385058 ave 385058 max 385058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385058 Ave neighs/atom = 48.13225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902865210197, Press = -0.398189778617767 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36228.464 -36228.464 -36535.021 -36535.021 296.49034 296.49034 158747.47 158747.47 61.273308 61.273308 42000 -36234.212 -36234.212 -36535.349 -36535.349 291.24872 291.24872 158774.29 158774.29 -289.707 -289.707 Loop time of 371.989 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.330 hours/ns, 2.688 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.24 | 370.24 | 370.24 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20121 | 0.20121 | 0.20121 | 0.0 | 0.05 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 1.3786 | 1.3786 | 1.3786 | 0.0 | 0.37 Other | | 0.1658 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 384532 ave 384532 max 384532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384532 Ave neighs/atom = 48.0665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907778231969, Press = -0.412576481216759 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36234.212 -36234.212 -36535.349 -36535.349 291.24872 291.24872 158774.29 158774.29 -289.707 -289.707 43000 -36227.073 -36227.073 -36532.99 -36532.99 295.8721 295.8721 158483.44 158483.44 1004.8813 1004.8813 Loop time of 371.226 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.118 hours/ns, 2.694 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 | 369.49 | 369.49 | 369.49 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19941 | 0.19941 | 0.19941 | 0.0 | 0.05 Output | 0.00023902 | 0.00023902 | 0.00023902 | 0.0 | 0.00 Modify | 1.372 | 1.372 | 1.372 | 0.0 | 0.37 Other | | 0.1657 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 384774 ave 384774 max 384774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384774 Ave neighs/atom = 48.09675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885444307172, Press = 0.260361915869943 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36227.073 -36227.073 -36532.99 -36532.99 295.8721 295.8721 158483.44 158483.44 1004.8813 1004.8813 44000 -36234.983 -36234.983 -36537.27 -36537.27 292.36054 292.36054 158669.94 158669.94 414.92646 414.92646 Loop time of 373.936 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.871 hours/ns, 2.674 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 | 372.17 | 372.17 | 372.17 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20136 | 0.20136 | 0.20136 | 0.0 | 0.05 Output | 0.00023009 | 0.00023009 | 0.00023009 | 0.0 | 0.00 Modify | 1.3977 | 1.3977 | 1.3977 | 0.0 | 0.37 Other | | 0.168 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 386430 ave 386430 max 386430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386430 Ave neighs/atom = 48.30375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874892974488, Press = 0.694208313535384 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36234.983 -36234.983 -36537.27 -36537.27 292.36054 292.36054 158669.94 158669.94 414.92646 414.92646 45000 -36226.629 -36226.629 -36532.649 -36532.649 295.97199 295.97199 158724.14 158724.14 16.956947 16.956947 Loop time of 373.308 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.697 hours/ns, 2.679 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 | 371.54 | 371.54 | 371.54 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20151 | 0.20151 | 0.20151 | 0.0 | 0.05 Output | 0.00024089 | 0.00024089 | 0.00024089 | 0.0 | 0.00 Modify | 1.3947 | 1.3947 | 1.3947 | 0.0 | 0.37 Other | | 0.1673 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385008 ave 385008 max 385008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385008 Ave neighs/atom = 48.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853284284023, Press = -0.148019685540373 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36226.629 -36226.629 -36532.649 -36532.649 295.97199 295.97199 158724.14 158724.14 16.956947 16.956947 46000 -36225.616 -36225.616 -36535.101 -36535.101 299.32165 299.32165 158661.53 158661.53 122.23709 122.23709 Loop time of 373.534 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.760 hours/ns, 2.677 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 | 371.77 | 371.77 | 371.77 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20495 | 0.20495 | 0.20495 | 0.0 | 0.05 Output | 0.00023309 | 0.00023309 | 0.00023309 | 0.0 | 0.00 Modify | 1.3909 | 1.3909 | 1.3909 | 0.0 | 0.37 Other | | 0.1679 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 384962 ave 384962 max 384962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384962 Ave neighs/atom = 48.12025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883640096489, Press = -0.087361524485739 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36225.616 -36225.616 -36535.101 -36535.101 299.32165 299.32165 158661.53 158661.53 122.23709 122.23709 47000 -36226.774 -36226.774 -36528.304 -36528.304 291.62872 291.62872 158729.97 158729.97 -145.92322 -145.92322 Loop time of 371.535 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.204 hours/ns, 2.692 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 | 369.8 | 369.8 | 369.8 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19801 | 0.19801 | 0.19801 | 0.0 | 0.05 Output | 0.00027739 | 0.00027739 | 0.00027739 | 0.0 | 0.00 Modify | 1.3684 | 1.3684 | 1.3684 | 0.0 | 0.37 Other | | 0.1648 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385476 ave 385476 max 385476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385476 Ave neighs/atom = 48.1845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896015673044, Press = -0.0516812517973308 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36226.774 -36226.774 -36528.304 -36528.304 291.62872 291.62872 158729.97 158729.97 -145.92322 -145.92322 48000 -36233.482 -36233.482 -36533.05 -36533.05 289.73099 289.73099 158936.23 158936.23 -1239.554 -1239.554 Loop time of 371.773 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.270 hours/ns, 2.690 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.03 | 370.03 | 370.03 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19943 | 0.19943 | 0.19943 | 0.0 | 0.05 Output | 0.0003104 | 0.0003104 | 0.0003104 | 0.0 | 0.00 Modify | 1.3801 | 1.3801 | 1.3801 | 0.0 | 0.37 Other | | 0.1659 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 385446 ave 385446 max 385446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385446 Ave neighs/atom = 48.18075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905941770842, Press = -0.372502078065478 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36233.482 -36233.482 -36533.05 -36533.05 289.73099 289.73099 158936.23 158936.23 -1239.554 -1239.554 49000 -36225.459 -36225.459 -36527.519 -36527.519 292.14205 292.14205 158642.82 158642.82 253.63514 253.63514 Loop time of 372.652 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.514 hours/ns, 2.683 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.9 | 370.9 | 370.9 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20001 | 0.20001 | 0.20001 | 0.0 | 0.05 Output | 0.00035852 | 0.00035852 | 0.00035852 | 0.0 | 0.00 Modify | 1.3905 | 1.3905 | 1.3905 | 0.0 | 0.37 Other | | 0.1661 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 384510 ave 384510 max 384510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384510 Ave neighs/atom = 48.06375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891896887434, Press = -0.296983941006427 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36225.459 -36225.459 -36527.519 -36527.519 292.14205 292.14205 158642.82 158642.82 253.63514 253.63514 50000 -36233.56 -36233.56 -36532.792 -36532.792 289.40627 289.40627 158589.8 158589.8 633.49116 633.49116 Loop time of 374.415 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 104.004 hours/ns, 2.671 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 | 372.65 | 372.65 | 372.65 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20026 | 0.20026 | 0.20026 | 0.0 | 0.05 Output | 0.00023938 | 0.00023938 | 0.00023938 | 0.0 | 0.00 Modify | 1.4003 | 1.4003 | 1.4003 | 0.0 | 0.37 Other | | 0.1673 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 386040 ave 386040 max 386040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386040 Ave neighs/atom = 48.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878664686825, Press = 0.48306810939671 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36233.56 -36233.56 -36532.792 -36532.792 289.40627 289.40627 158589.8 158589.8 633.49116 633.49116 51000 -36227.426 -36227.426 -36532.377 -36532.377 294.9376 294.9376 158728.96 158728.96 -151.92604 -151.92604 Loop time of 371.416 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.171 hours/ns, 2.692 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 | 369.67 | 369.67 | 369.67 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19821 | 0.19821 | 0.19821 | 0.0 | 0.05 Output | 0.00023228 | 0.00023228 | 0.00023228 | 0.0 | 0.00 Modify | 1.3802 | 1.3802 | 1.3802 | 0.0 | 0.37 Other | | 0.1673 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385992 ave 385992 max 385992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385992 Ave neighs/atom = 48.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881829645777, Press = 0.0296845260701741 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36227.426 -36227.426 -36532.377 -36532.377 294.9376 294.9376 158728.96 158728.96 -151.92604 -151.92604 52000 -36230.407 -36230.407 -36534.206 -36534.206 293.823 293.823 158702.21 158702.21 135.16425 135.16425 Loop time of 370.578 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.938 hours/ns, 2.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.84 | 368.84 | 368.84 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19671 | 0.19671 | 0.19671 | 0.0 | 0.05 Output | 0.00023027 | 0.00023027 | 0.00023027 | 0.0 | 0.00 Modify | 1.3711 | 1.3711 | 1.3711 | 0.0 | 0.37 Other | | 0.1669 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385442 ave 385442 max 385442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385442 Ave neighs/atom = 48.18025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886106035401, Press = -0.0642683612393407 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36230.407 -36230.407 -36534.206 -36534.206 293.823 293.823 158702.21 158702.21 135.16425 135.16425 53000 -36233.535 -36233.535 -36531.855 -36531.855 288.52416 288.52416 158637.8 158637.8 320.52237 320.52237 Loop time of 370.552 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.931 hours/ns, 2.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.82 | 368.82 | 368.82 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19884 | 0.19884 | 0.19884 | 0.0 | 0.05 Output | 0.00022971 | 0.00022971 | 0.00022971 | 0.0 | 0.00 Modify | 1.3661 | 1.3661 | 1.3661 | 0.0 | 0.37 Other | | 0.1646 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385224 ave 385224 max 385224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385224 Ave neighs/atom = 48.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856882122751, Press = -0.0145662195759714 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36233.535 -36233.535 -36531.855 -36531.855 288.52416 288.52416 158637.8 158637.8 320.52237 320.52237 54000 -36228.038 -36228.038 -36531.761 -36531.761 293.7496 293.7496 158600.07 158600.07 429.61854 429.61854 Loop time of 373.665 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.796 hours/ns, 2.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.91 | 371.91 | 371.91 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19904 | 0.19904 | 0.19904 | 0.0 | 0.05 Output | 0.0002349 | 0.0002349 | 0.0002349 | 0.0 | 0.00 Modify | 1.3907 | 1.3907 | 1.3907 | 0.0 | 0.37 Other | | 0.1667 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 385972 ave 385972 max 385972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385972 Ave neighs/atom = 48.2465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859312447887, Press = 0.39983469286158 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36228.038 -36228.038 -36531.761 -36531.761 293.7496 293.7496 158600.07 158600.07 429.61854 429.61854 55000 -36227.836 -36227.836 -36532.004 -36532.004 294.17998 294.17998 158768.94 158768.94 -411.54402 -411.54402 Loop time of 370.484 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.912 hours/ns, 2.699 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 | 368.75 | 368.75 | 368.75 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1971 | 0.1971 | 0.1971 | 0.0 | 0.05 Output | 0.00023536 | 0.00023536 | 0.00023536 | 0.0 | 0.00 Modify | 1.37 | 1.37 | 1.37 | 0.0 | 0.37 Other | | 0.1666 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 385838 ave 385838 max 385838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385838 Ave neighs/atom = 48.22975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841213812493, Press = -0.0552422869948791 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36227.836 -36227.836 -36532.004 -36532.004 294.17998 294.17998 158768.94 158768.94 -411.54402 -411.54402 56000 -36231.059 -36231.059 -36533.93 -36533.93 292.92553 292.92553 158745.52 158745.52 -117.0407 -117.0407 Loop time of 370.239 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.844 hours/ns, 2.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.51 | 368.51 | 368.51 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19632 | 0.19632 | 0.19632 | 0.0 | 0.05 Output | 0.00023136 | 0.00023136 | 0.00023136 | 0.0 | 0.00 Modify | 1.3637 | 1.3637 | 1.3637 | 0.0 | 0.37 Other | | 0.1656 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385280 ave 385280 max 385280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385280 Ave neighs/atom = 48.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831949685807, Press = -0.363550177071051 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36231.059 -36231.059 -36533.93 -36533.93 292.92553 292.92553 158745.52 158745.52 -117.0407 -117.0407 57000 -36227.382 -36227.382 -36532.965 -36532.965 295.549 295.549 158671.48 158671.48 71.723522 71.723522 Loop time of 368.296 on 1 procs for 1000 steps with 8000 atoms Performance: 0.235 ns/day, 102.304 hours/ns, 2.715 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 | 366.57 | 366.57 | 366.57 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1966 | 0.1966 | 0.1966 | 0.0 | 0.05 Output | 0.00027312 | 0.00027312 | 0.00027312 | 0.0 | 0.00 Modify | 1.3619 | 1.3619 | 1.3619 | 0.0 | 0.37 Other | | 0.1649 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 385100 ave 385100 max 385100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385100 Ave neighs/atom = 48.1375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810487437298, Press = 0.247021166387492 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36227.382 -36227.382 -36532.965 -36532.965 295.549 295.549 158671.48 158671.48 71.723522 71.723522 58000 -36234.926 -36234.926 -36536.399 -36536.399 291.57359 291.57359 158834.65 158834.65 -501.10485 -501.10485 Loop time of 372.726 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.535 hours/ns, 2.683 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.98 | 370.98 | 370.98 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19746 | 0.19746 | 0.19746 | 0.0 | 0.05 Output | 0.00030594 | 0.00030594 | 0.00030594 | 0.0 | 0.00 Modify | 1.3826 | 1.3826 | 1.3826 | 0.0 | 0.37 Other | | 0.1657 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385728 ave 385728 max 385728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385728 Ave neighs/atom = 48.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80747546014, Press = -0.212939884859706 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36234.926 -36234.926 -36536.399 -36536.399 291.57359 291.57359 158834.65 158834.65 -501.10485 -501.10485 59000 -36227.989 -36227.989 -36531.926 -36531.926 293.95715 293.95715 158851.15 158851.15 -628.96739 -628.96739 Loop time of 369.445 on 1 procs for 1000 steps with 8000 atoms Performance: 0.234 ns/day, 102.624 hours/ns, 2.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 367.72 | 367.72 | 367.72 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19549 | 0.19549 | 0.19549 | 0.0 | 0.05 Output | 0.00027682 | 0.00027682 | 0.00027682 | 0.0 | 0.00 Modify | 1.3623 | 1.3623 | 1.3623 | 0.0 | 0.37 Other | | 0.1655 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 384530 ave 384530 max 384530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384530 Ave neighs/atom = 48.06625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810333868292, Press = -0.421356550836162 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36227.989 -36227.989 -36531.926 -36531.926 293.95715 293.95715 158851.15 158851.15 -628.96739 -628.96739 60000 -36224.383 -36224.383 -36526.358 -36526.358 292.05862 292.05862 158699.3 158699.3 -240.33587 -240.33587 Loop time of 370.974 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.048 hours/ns, 2.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.23 | 369.23 | 369.23 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19795 | 0.19795 | 0.19795 | 0.0 | 0.05 Output | 0.00029559 | 0.00029559 | 0.00029559 | 0.0 | 0.00 Modify | 1.3764 | 1.3764 | 1.3764 | 0.0 | 0.37 Other | | 0.1663 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 384840 ave 384840 max 384840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384840 Ave neighs/atom = 48.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816761317639, Press = -0.212156719551418 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -36224.383 -36224.383 -36526.358 -36526.358 292.05862 292.05862 158699.3 158699.3 -240.33587 -240.33587 61000 -36227.711 -36227.711 -36530.443 -36530.443 292.79168 292.79168 158807.6 158807.6 -595.25049 -595.25049 Loop time of 370.924 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.034 hours/ns, 2.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.19 | 369.19 | 369.19 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19602 | 0.19602 | 0.19602 | 0.0 | 0.05 Output | 0.00023762 | 0.00023762 | 0.00023762 | 0.0 | 0.00 Modify | 1.3714 | 1.3714 | 1.3714 | 0.0 | 0.37 Other | | 0.1655 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 386274 ave 386274 max 386274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386274 Ave neighs/atom = 48.28425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837952928718, Press = 0.0632633387224897 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -36227.711 -36227.711 -36530.443 -36530.443 292.79168 292.79168 158807.6 158807.6 -595.25049 -595.25049 62000 -36235.223 -36235.223 -36532.819 -36532.819 287.82352 287.82352 158651.82 158651.82 238.54753 238.54753 Loop time of 370.008 on 1 procs for 1000 steps with 8000 atoms Performance: 0.234 ns/day, 102.780 hours/ns, 2.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.29 | 368.29 | 368.29 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1958 | 0.1958 | 0.1958 | 0.0 | 0.05 Output | 0.00028144 | 0.00028144 | 0.00028144 | 0.0 | 0.00 Modify | 1.3601 | 1.3601 | 1.3601 | 0.0 | 0.37 Other | | 0.1652 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385302 ave 385302 max 385302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385302 Ave neighs/atom = 48.16275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.825339816372, Press = -0.195951903405231 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -36235.223 -36235.223 -36532.819 -36532.819 287.82352 287.82352 158651.82 158651.82 238.54753 238.54753 63000 -36226.498 -36226.498 -36530.249 -36530.249 293.77601 293.77601 158714.6 158714.6 -193.70694 -193.70694 Loop time of 374.315 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.976 hours/ns, 2.672 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 | 372.55 | 372.55 | 372.55 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19812 | 0.19812 | 0.19812 | 0.0 | 0.05 Output | 0.0003514 | 0.0003514 | 0.0003514 | 0.0 | 0.00 Modify | 1.394 | 1.394 | 1.394 | 0.0 | 0.37 Other | | 0.1675 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6729 ave 6729 max 6729 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: 385746 ave 385746 max 385746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385746 Ave neighs/atom = 48.21825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818311878325, Press = -0.155051623231403 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -36226.498 -36226.498 -36530.249 -36530.249 293.77601 293.77601 158714.6 158714.6 -193.70694 -193.70694 64000 -36233.077 -36233.077 -36535.077 -36535.077 292.08403 292.08403 158744.71 158744.71 -167.18583 -167.18583 Loop time of 370.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.944 hours/ns, 2.698 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 | 368.87 | 368.87 | 368.87 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19798 | 0.19798 | 0.19798 | 0.0 | 0.05 Output | 0.00027889 | 0.00027889 | 0.00027889 | 0.0 | 0.00 Modify | 1.3688 | 1.3688 | 1.3688 | 0.0 | 0.37 Other | | 0.1654 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 385656 ave 385656 max 385656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385656 Ave neighs/atom = 48.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811388906057, Press = -0.281363042579976 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -36233.077 -36233.077 -36535.077 -36535.077 292.08403 292.08403 158744.71 158744.71 -167.18583 -167.18583 65000 -36226.775 -36226.775 -36528.618 -36528.618 291.93109 291.93109 158570.73 158570.73 559.18223 559.18223 Loop time of 371.742 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.262 hours/ns, 2.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.99 | 369.99 | 369.99 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19812 | 0.19812 | 0.19812 | 0.0 | 0.05 Output | 0.00036467 | 0.00036467 | 0.00036467 | 0.0 | 0.00 Modify | 1.3842 | 1.3842 | 1.3842 | 0.0 | 0.37 Other | | 0.167 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385314 ave 385314 max 385314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385314 Ave neighs/atom = 48.16425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.801045631369, Press = -0.137622207866801 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -36226.775 -36226.775 -36528.618 -36528.618 291.93109 291.93109 158570.73 158570.73 559.18223 559.18223 66000 -36234.593 -36234.593 -36534.339 -36534.339 289.90268 289.90268 158573.59 158573.59 619.13744 619.13744 Loop time of 371.967 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.324 hours/ns, 2.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.23 | 370.23 | 370.23 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19748 | 0.19748 | 0.19748 | 0.0 | 0.05 Output | 0.00022821 | 0.00022821 | 0.00022821 | 0.0 | 0.00 Modify | 1.375 | 1.375 | 1.375 | 0.0 | 0.37 Other | | 0.1663 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 386180 ave 386180 max 386180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386180 Ave neighs/atom = 48.2725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.794735357457, Press = 0.155845416622183 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -36234.593 -36234.593 -36534.339 -36534.339 289.90268 289.90268 158573.59 158573.59 619.13744 619.13744 67000 -36229.032 -36229.032 -36529.301 -36529.301 290.40919 290.40919 158772.52 158772.52 -460.44694 -460.44694 Loop time of 370.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.794 hours/ns, 2.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.33 | 368.33 | 368.33 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19718 | 0.19718 | 0.19718 | 0.0 | 0.05 Output | 0.00023685 | 0.00023685 | 0.00023685 | 0.0 | 0.00 Modify | 1.3635 | 1.3635 | 1.3635 | 0.0 | 0.37 Other | | 0.1657 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385976 ave 385976 max 385976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385976 Ave neighs/atom = 48.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80000436816, Press = 0.218281771233707 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -36229.032 -36229.032 -36529.301 -36529.301 290.40919 290.40919 158772.52 158772.52 -460.44694 -460.44694 68000 -36220.973 -36220.973 -36527.99 -36527.99 296.93563 296.93563 158829.27 158829.27 -723.23371 -723.23371 Loop time of 370.436 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.899 hours/ns, 2.700 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.7 | 368.7 | 368.7 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.197 | 0.197 | 0.197 | 0.0 | 0.05 Output | 0.00022965 | 0.00022965 | 0.00022965 | 0.0 | 0.00 Modify | 1.3693 | 1.3693 | 1.3693 | 0.0 | 0.37 Other | | 0.1664 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385430 ave 385430 max 385430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385430 Ave neighs/atom = 48.17875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810435424288, Press = -0.158682422977381 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -36220.973 -36220.973 -36527.99 -36527.99 296.93563 296.93563 158829.27 158829.27 -723.23371 -723.23371 69000 -36228.258 -36228.258 -36529.827 -36529.827 291.66722 291.66722 158770.34 158770.34 -193.54856 -193.54856 Loop time of 370.128 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.813 hours/ns, 2.702 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 | 368.41 | 368.41 | 368.41 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19644 | 0.19644 | 0.19644 | 0.0 | 0.05 Output | 0.00027875 | 0.00027875 | 0.00027875 | 0.0 | 0.00 Modify | 1.3605 | 1.3605 | 1.3605 | 0.0 | 0.37 Other | | 0.1652 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385266 ave 385266 max 385266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385266 Ave neighs/atom = 48.15825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828911332, Press = -0.265869494347913 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -36228.258 -36228.258 -36529.827 -36529.827 291.66722 291.66722 158770.34 158770.34 -193.54856 -193.54856 70000 -36228.057 -36228.057 -36533.841 -36533.841 295.74258 295.74258 158612.52 158612.52 572.78229 572.78229 Loop time of 371.417 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.171 hours/ns, 2.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.69 | 369.69 | 369.69 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19693 | 0.19693 | 0.19693 | 0.0 | 0.05 Output | 0.00023195 | 0.00023195 | 0.00023195 | 0.0 | 0.00 Modify | 1.3676 | 1.3676 | 1.3676 | 0.0 | 0.37 Other | | 0.1659 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385098 ave 385098 max 385098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385098 Ave neighs/atom = 48.13725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831653518947, Press = -0.224643526730728 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -36228.057 -36228.057 -36533.841 -36533.841 295.74258 295.74258 158612.52 158612.52 572.78229 572.78229 71000 -36226.749 -36226.749 -36532.736 -36532.736 295.93934 295.93934 158600.86 158600.86 678.19506 678.19506 Loop time of 372.915 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.587 hours/ns, 2.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.17 | 371.17 | 371.17 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19843 | 0.19843 | 0.19843 | 0.0 | 0.05 Output | 0.0002312 | 0.0002312 | 0.0002312 | 0.0 | 0.00 Modify | 1.3849 | 1.3849 | 1.3849 | 0.0 | 0.37 Other | | 0.1661 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 385778 ave 385778 max 385778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385778 Ave neighs/atom = 48.22225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817156317148, Press = 0.00966482874666198 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -36226.749 -36226.749 -36532.736 -36532.736 295.93934 295.93934 158600.86 158600.86 678.19506 678.19506 72000 -36229.202 -36229.202 -36531.954 -36531.954 292.81041 292.81041 158763.7 158763.7 -281.44146 -281.44146 Loop time of 369.152 on 1 procs for 1000 steps with 8000 atoms Performance: 0.234 ns/day, 102.542 hours/ns, 2.709 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 367.43 | 367.43 | 367.43 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19588 | 0.19588 | 0.19588 | 0.0 | 0.05 Output | 0.0002516 | 0.0002516 | 0.0002516 | 0.0 | 0.00 Modify | 1.3592 | 1.3592 | 1.3592 | 0.0 | 0.37 Other | | 0.1646 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 385386 ave 385386 max 385386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385386 Ave neighs/atom = 48.17325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826224601167, Press = -0.0830002421920703 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -36229.202 -36229.202 -36531.954 -36531.954 292.81041 292.81041 158763.7 158763.7 -281.44146 -281.44146 73000 -36220.594 -36220.594 -36527.184 -36527.184 296.52268 296.52268 158586.05 158586.05 527.78825 527.78825 Loop time of 372.723 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.534 hours/ns, 2.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.98 | 370.98 | 370.98 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19721 | 0.19721 | 0.19721 | 0.0 | 0.05 Output | 0.00027983 | 0.00027983 | 0.00027983 | 0.0 | 0.00 Modify | 1.3754 | 1.3754 | 1.3754 | 0.0 | 0.37 Other | | 0.1662 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 385222 ave 385222 max 385222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385222 Ave neighs/atom = 48.15275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842056825469, Press = -0.288223543650656 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -36220.594 -36220.594 -36527.184 -36527.184 296.52268 296.52268 158586.05 158586.05 527.78825 527.78825 74000 -36230.461 -36230.461 -36531.859 -36531.859 291.50141 291.50141 158639.85 158639.85 106.66332 106.66332 Loop time of 371.153 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.098 hours/ns, 2.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.42 | 369.42 | 369.42 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19757 | 0.19757 | 0.19757 | 0.0 | 0.05 Output | 0.00039271 | 0.00039271 | 0.00039271 | 0.0 | 0.00 Modify | 1.3643 | 1.3643 | 1.3643 | 0.0 | 0.37 Other | | 0.1655 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6730 ave 6730 max 6730 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: 386350 ave 386350 max 386350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386350 Ave neighs/atom = 48.29375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846356271072, Press = 0.0789192542695218 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -36230.461 -36230.461 -36531.859 -36531.859 291.50141 291.50141 158639.85 158639.85 106.66332 106.66332 75000 -36231.436 -36231.436 -36533.543 -36533.543 292.18641 292.18641 158849.72 158849.72 -777.50798 -777.50798 Loop time of 371.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.322 hours/ns, 2.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.23 | 370.23 | 370.23 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1968 | 0.1968 | 0.1968 | 0.0 | 0.05 Output | 0.00032581 | 0.00032581 | 0.00032581 | 0.0 | 0.00 Modify | 1.372 | 1.372 | 1.372 | 0.0 | 0.37 Other | | 0.1643 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 386116 ave 386116 max 386116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386116 Ave neighs/atom = 48.2645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848080507127, Press = 0.236574827203674 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -36231.436 -36231.436 -36533.543 -36533.543 292.18641 292.18641 158849.72 158849.72 -777.50798 -777.50798 76000 -36224.987 -36224.987 -36529.117 -36529.117 294.14348 294.14348 158697.65 158697.65 -198.46287 -198.46287 Loop time of 373.471 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.742 hours/ns, 2.678 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.72 | 371.72 | 371.72 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19936 | 0.19936 | 0.19936 | 0.0 | 0.05 Output | 0.00023772 | 0.00023772 | 0.00023772 | 0.0 | 0.00 Modify | 1.3826 | 1.3826 | 1.3826 | 0.0 | 0.37 Other | | 0.168 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 384896 ave 384896 max 384896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384896 Ave neighs/atom = 48.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853046122587, Press = -0.214177339906332 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -36224.987 -36224.987 -36529.117 -36529.117 294.14348 294.14348 158697.65 158697.65 -198.46287 -198.46287 77000 -36235.481 -36235.481 -36536.668 -36536.668 291.2974 291.2974 158677.63 158677.63 257.13027 257.13027 Loop time of 373.559 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.766 hours/ns, 2.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.8 | 371.8 | 371.8 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19693 | 0.19693 | 0.19693 | 0.0 | 0.05 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 1.39 | 1.39 | 1.39 | 0.0 | 0.37 Other | | 0.1683 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385912 ave 385912 max 385912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385912 Ave neighs/atom = 48.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.840675794822, Press = -0.0816316766002491 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -36235.481 -36235.481 -36536.668 -36536.668 291.2974 291.2974 158677.63 158677.63 257.13027 257.13027 78000 -36222.642 -36222.642 -36529.068 -36529.068 296.36453 296.36453 158517.48 158517.48 807.82691 807.82691 Loop time of 370.714 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.976 hours/ns, 2.697 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 | 368.98 | 368.98 | 368.98 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19685 | 0.19685 | 0.19685 | 0.0 | 0.05 Output | 0.0002323 | 0.0002323 | 0.0002323 | 0.0 | 0.00 Modify | 1.3704 | 1.3704 | 1.3704 | 0.0 | 0.37 Other | | 0.1662 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385362 ave 385362 max 385362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385362 Ave neighs/atom = 48.17025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845408826295, Press = -0.217297950190568 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -36222.642 -36222.642 -36529.068 -36529.068 296.36453 296.36453 158517.48 158517.48 807.82691 807.82691 79000 -36230.329 -36230.329 -36533.359 -36533.359 293.07968 293.07968 158591.58 158591.58 630.61448 630.61448 Loop time of 371.329 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.147 hours/ns, 2.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.59 | 369.59 | 369.59 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19816 | 0.19816 | 0.19816 | 0.0 | 0.05 Output | 0.00022861 | 0.00022861 | 0.00022861 | 0.0 | 0.00 Modify | 1.3749 | 1.3749 | 1.3749 | 0.0 | 0.37 Other | | 0.166 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 386562 ave 386562 max 386562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386562 Ave neighs/atom = 48.32025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860837776542, Press = -0.0131489056850646 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -36230.329 -36230.329 -36533.359 -36533.359 293.07968 293.07968 158591.58 158591.58 630.61448 630.61448 80000 -36218.531 -36218.531 -36524.213 -36524.213 295.64482 295.64482 158596.65 158596.65 197.84477 197.84477 Loop time of 373.092 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.637 hours/ns, 2.680 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.35 | 371.35 | 371.35 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19588 | 0.19588 | 0.19588 | 0.0 | 0.05 Output | 0.0002316 | 0.0002316 | 0.0002316 | 0.0 | 0.00 Modify | 1.3815 | 1.3815 | 1.3815 | 0.0 | 0.37 Other | | 0.1665 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385834 ave 385834 max 385834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385834 Ave neighs/atom = 48.22925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877122581912, Press = 0.0786046336481633 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -36218.531 -36218.531 -36524.213 -36524.213 295.64482 295.64482 158596.65 158596.65 197.84477 197.84477 81000 -36228.611 -36228.611 -36529.27 -36529.27 290.78631 290.78631 158664.25 158664.25 -88.289775 -88.289775 Loop time of 373.751 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.820 hours/ns, 2.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372 | 372 | 372 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20001 | 0.20001 | 0.20001 | 0.0 | 0.05 Output | 0.0002273 | 0.0002273 | 0.0002273 | 0.0 | 0.00 Modify | 1.385 | 1.385 | 1.385 | 0.0 | 0.37 Other | | 0.1665 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 386888 ave 386888 max 386888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386888 Ave neighs/atom = 48.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885074525173, Press = -0.0996432693751592 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -36228.611 -36228.611 -36529.27 -36529.27 290.78631 290.78631 158664.25 158664.25 -88.289775 -88.289775 82000 -36228.848 -36228.848 -36528.382 -36528.382 289.69911 289.69911 158724.97 158724.97 9.9202309 9.9202309 Loop time of 371.826 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.285 hours/ns, 2.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.08 | 370.08 | 370.08 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19713 | 0.19713 | 0.19713 | 0.0 | 0.05 Output | 0.0002309 | 0.0002309 | 0.0002309 | 0.0 | 0.00 Modify | 1.3802 | 1.3802 | 1.3802 | 0.0 | 0.37 Other | | 0.1676 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 386168 ave 386168 max 386168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386168 Ave neighs/atom = 48.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893393524984, Press = 0.001015419291215 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -36228.848 -36228.848 -36528.382 -36528.382 289.69911 289.69911 158724.97 158724.97 9.9202309 9.9202309 83000 -36227.378 -36227.378 -36531.555 -36531.555 294.18883 294.18883 158659.18 158659.18 74.453363 74.453363 Loop time of 370.571 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.937 hours/ns, 2.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.84 | 368.84 | 368.84 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19741 | 0.19741 | 0.19741 | 0.0 | 0.05 Output | 0.00027896 | 0.00027896 | 0.00027896 | 0.0 | 0.00 Modify | 1.3685 | 1.3685 | 1.3685 | 0.0 | 0.37 Other | | 0.1649 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 384928 ave 384928 max 384928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384928 Ave neighs/atom = 48.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894793879392, Press = -0.0883191163141073 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -36227.378 -36227.378 -36531.555 -36531.555 294.18883 294.18883 158659.18 158659.18 74.453363 74.453363 84000 -36224.775 -36224.775 -36527.334 -36527.334 292.62386 292.62386 158572.04 158572.04 446.48539 446.48539 Loop time of 370.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.805 hours/ns, 2.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.38 | 368.38 | 368.38 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19451 | 0.19451 | 0.19451 | 0.0 | 0.05 Output | 0.00023298 | 0.00023298 | 0.00023298 | 0.0 | 0.00 Modify | 1.3583 | 1.3583 | 1.3583 | 0.0 | 0.37 Other | | 0.1647 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 385656 ave 385656 max 385656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385656 Ave neighs/atom = 48.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896698981096, Press = -0.09842129347481 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -36224.775 -36224.775 -36527.334 -36527.334 292.62386 292.62386 158572.04 158572.04 446.48539 446.48539 85000 -36226.05 -36226.05 -36530.791 -36530.791 294.73407 294.73407 158743.48 158743.48 -295.79205 -295.79205 Loop time of 372.079 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.355 hours/ns, 2.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.34 | 370.34 | 370.34 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19565 | 0.19565 | 0.19565 | 0.0 | 0.05 Output | 0.0002321 | 0.0002321 | 0.0002321 | 0.0 | 0.00 Modify | 1.3732 | 1.3732 | 1.3732 | 0.0 | 0.37 Other | | 0.1675 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 386360 ave 386360 max 386360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386360 Ave neighs/atom = 48.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888450859289, Press = 0.13449285377922 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -36226.05 -36226.05 -36530.791 -36530.791 294.73407 294.73407 158743.48 158743.48 -295.79205 -295.79205 86000 -36231.465 -36231.465 -36535.812 -36535.812 294.35387 294.35387 158622.45 158622.45 394.31256 394.31256 Loop time of 373.462 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.739 hours/ns, 2.678 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.7 | 371.7 | 371.7 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.198 | 0.198 | 0.198 | 0.0 | 0.05 Output | 0.00023701 | 0.00023701 | 0.00023701 | 0.0 | 0.00 Modify | 1.3977 | 1.3977 | 1.3977 | 0.0 | 0.37 Other | | 0.1668 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385462 ave 385462 max 385462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385462 Ave neighs/atom = 48.18275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884793175948, Press = -0.133660258123154 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -36231.465 -36231.465 -36535.812 -36535.812 294.35387 294.35387 158622.45 158622.45 394.31256 394.31256 87000 -36224.986 -36224.986 -36529.538 -36529.538 294.5512 294.5512 158725.71 158725.71 -272.42121 -272.42121 Loop time of 373.209 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.669 hours/ns, 2.679 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 | 371.45 | 371.45 | 371.45 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19953 | 0.19953 | 0.19953 | 0.0 | 0.05 Output | 0.00023274 | 0.00023274 | 0.00023274 | 0.0 | 0.00 Modify | 1.3947 | 1.3947 | 1.3947 | 0.0 | 0.37 Other | | 0.1678 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 385656 ave 385656 max 385656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385656 Ave neighs/atom = 48.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888899946696, Press = -0.0383571152734245 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -36224.986 -36224.986 -36529.538 -36529.538 294.5512 294.5512 158725.71 158725.71 -272.42121 -272.42121 88000 -36231.21 -36231.21 -36531.978 -36531.978 290.89208 290.89208 158653.24 158653.24 378.35337 378.35337 Loop time of 371.924 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.312 hours/ns, 2.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.18 | 370.18 | 370.18 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19954 | 0.19954 | 0.19954 | 0.0 | 0.05 Output | 0.00023847 | 0.00023847 | 0.00023847 | 0.0 | 0.00 Modify | 1.3806 | 1.3806 | 1.3806 | 0.0 | 0.37 Other | | 0.1664 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6728 ave 6728 max 6728 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: 385746 ave 385746 max 385746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385746 Ave neighs/atom = 48.21825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9053425764, Press = -0.144503384650604 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -36231.21 -36231.21 -36531.978 -36531.978 290.89208 290.89208 158653.24 158653.24 378.35337 378.35337 89000 -36226.552 -36226.552 -36532.674 -36532.674 296.06952 296.06952 158771.46 158771.46 -139.08092 -139.08092 Loop time of 373.285 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.690 hours/ns, 2.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.52 | 371.52 | 371.52 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19992 | 0.19992 | 0.19992 | 0.0 | 0.05 Output | 0.00023625 | 0.00023625 | 0.00023625 | 0.0 | 0.00 Modify | 1.3979 | 1.3979 | 1.3979 | 0.0 | 0.37 Other | | 0.1694 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 385504 ave 385504 max 385504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385504 Ave neighs/atom = 48.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909438316005, Press = -0.0584602585051983 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -36226.552 -36226.552 -36532.674 -36532.674 296.06952 296.06952 158771.46 158771.46 -139.08092 -139.08092 90000 -36237.215 -36237.215 -36538.983 -36538.983 291.85942 291.85942 158607.5 158607.5 815.10923 815.10923 Loop time of 370.381 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.883 hours/ns, 2.700 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 | 368.65 | 368.65 | 368.65 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19849 | 0.19849 | 0.19849 | 0.0 | 0.05 Output | 0.00027992 | 0.00027992 | 0.00027992 | 0.0 | 0.00 Modify | 1.3698 | 1.3698 | 1.3698 | 0.0 | 0.37 Other | | 0.165 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 384930 ave 384930 max 384930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384930 Ave neighs/atom = 48.11625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89890907811, Press = -0.0758757196541017 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -36237.215 -36237.215 -36538.983 -36538.983 291.85942 291.85942 158607.5 158607.5 815.10923 815.10923 91000 -36229.626 -36229.626 -36529.202 -36529.202 289.73845 289.73845 158697.5 158697.5 -26.53211 -26.53211 Loop time of 370.863 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.017 hours/ns, 2.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.13 | 369.13 | 369.13 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19741 | 0.19741 | 0.19741 | 0.0 | 0.05 Output | 0.00024147 | 0.00024147 | 0.00024147 | 0.0 | 0.00 Modify | 1.3671 | 1.3671 | 1.3671 | 0.0 | 0.37 Other | | 0.1655 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385256 ave 385256 max 385256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385256 Ave neighs/atom = 48.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903295191949, Press = 0.149004977928305 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -36229.626 -36229.626 -36529.202 -36529.202 289.73845 289.73845 158697.5 158697.5 -26.53211 -26.53211 92000 -36233.007 -36233.007 -36537.209 -36537.209 294.21207 294.21207 158796.77 158796.77 -292.82652 -292.82652 Loop time of 378.292 on 1 procs for 1000 steps with 8000 atoms Performance: 0.228 ns/day, 105.081 hours/ns, 2.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.49 | 376.49 | 376.49 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20264 | 0.20264 | 0.20264 | 0.0 | 0.05 Output | 0.00023814 | 0.00023814 | 0.00023814 | 0.0 | 0.00 Modify | 1.4336 | 1.4336 | 1.4336 | 0.0 | 0.38 Other | | 0.1701 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385550 ave 385550 max 385550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385550 Ave neighs/atom = 48.19375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9013497899, Press = -0.0737676529357954 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -36233.007 -36233.007 -36537.209 -36537.209 294.21207 294.21207 158796.77 158796.77 -292.82652 -292.82652 93000 -36230.115 -36230.115 -36535.872 -36535.872 295.71676 295.71676 158710.18 158710.18 191.04883 191.04883 Loop time of 370.792 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.998 hours/ns, 2.697 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.06 | 369.06 | 369.06 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19613 | 0.19613 | 0.19613 | 0.0 | 0.05 Output | 0.0015615 | 0.0015615 | 0.0015615 | 0.0 | 0.00 Modify | 1.3722 | 1.3722 | 1.3722 | 0.0 | 0.37 Other | | 0.1668 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 384628 ave 384628 max 384628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384628 Ave neighs/atom = 48.0785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906404348488, Press = -0.0127443733266743 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -36230.115 -36230.115 -36535.872 -36535.872 295.71676 295.71676 158710.18 158710.18 191.04883 191.04883 94000 -36230.886 -36230.886 -36528.366 -36528.366 287.7119 287.7119 158708.52 158708.52 -91.235093 -91.235093 Loop time of 371.564 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.212 hours/ns, 2.691 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 | 369.82 | 369.82 | 369.82 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19494 | 0.19494 | 0.19494 | 0.0 | 0.05 Output | 0.00023098 | 0.00023098 | 0.00023098 | 0.0 | 0.00 Modify | 1.3835 | 1.3835 | 1.3835 | 0.0 | 0.37 Other | | 0.1662 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 384888 ave 384888 max 384888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384888 Ave neighs/atom = 48.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899340986293, Press = -0.141013173028774 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -36230.886 -36230.886 -36528.366 -36528.366 287.7119 287.7119 158708.52 158708.52 -91.235093 -91.235093 95000 -36224.164 -36224.164 -36528.723 -36528.723 294.55836 294.55836 158687.95 158687.95 -175.20656 -175.20656 Loop time of 372.255 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.404 hours/ns, 2.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.51 | 370.51 | 370.51 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20078 | 0.20078 | 0.20078 | 0.0 | 0.05 Output | 0.00023463 | 0.00023463 | 0.00023463 | 0.0 | 0.00 Modify | 1.3788 | 1.3788 | 1.3788 | 0.0 | 0.37 Other | | 0.1655 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385606 ave 385606 max 385606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385606 Ave neighs/atom = 48.20075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906707302615, Press = -0.0497939042444604 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -36224.164 -36224.164 -36528.723 -36528.723 294.55836 294.55836 158687.95 158687.95 -175.20656 -175.20656 96000 -36228.932 -36228.932 -36534.493 -36534.493 295.52732 295.52732 158622.34 158622.34 422.58786 422.58786 Loop time of 370.166 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.824 hours/ns, 2.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.44 | 368.44 | 368.44 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19502 | 0.19502 | 0.19502 | 0.0 | 0.05 Output | 0.00023138 | 0.00023138 | 0.00023138 | 0.0 | 0.00 Modify | 1.3659 | 1.3659 | 1.3659 | 0.0 | 0.37 Other | | 0.1653 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 386194 ave 386194 max 386194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386194 Ave neighs/atom = 48.27425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901089900019, Press = 0.105443675321727 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -36228.932 -36228.932 -36534.493 -36534.493 295.52732 295.52732 158622.34 158622.34 422.58786 422.58786 97000 -36226.325 -36226.325 -36530.122 -36530.122 293.82082 293.82082 158611.87 158611.87 249.2635 249.2635 Loop time of 371.276 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.132 hours/ns, 2.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.55 | 369.55 | 369.55 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19544 | 0.19544 | 0.19544 | 0.0 | 0.05 Output | 0.00023109 | 0.00023109 | 0.00023109 | 0.0 | 0.00 Modify | 1.3676 | 1.3676 | 1.3676 | 0.0 | 0.37 Other | | 0.1668 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385598 ave 385598 max 385598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385598 Ave neighs/atom = 48.19975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902585565432, Press = 0.102993650852078 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -36226.325 -36226.325 -36530.122 -36530.122 293.82082 293.82082 158611.87 158611.87 249.2635 249.2635 98000 -36237.365 -36237.365 -36537.55 -36537.55 290.32765 290.32765 158826.3 158826.3 -538.40178 -538.40178 Loop time of 371.911 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.309 hours/ns, 2.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.19 | 370.19 | 370.19 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19572 | 0.19572 | 0.19572 | 0.0 | 0.05 Output | 0.0002313 | 0.0002313 | 0.0002313 | 0.0 | 0.00 Modify | 1.3632 | 1.3632 | 1.3632 | 0.0 | 0.37 Other | | 0.1661 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 386120 ave 386120 max 386120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386120 Ave neighs/atom = 48.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891871118691, Press = -0.108199465921171 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -36237.365 -36237.365 -36537.55 -36537.55 290.32765 290.32765 158826.3 158826.3 -538.40178 -538.40178 99000 -36227.551 -36227.551 -36532.543 -36532.543 294.97685 294.97685 158507.1 158507.1 926.96986 926.96986 Loop time of 376.076 on 1 procs for 1000 steps with 8000 atoms Performance: 0.230 ns/day, 104.466 hours/ns, 2.659 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 | 374.29 | 374.29 | 374.29 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19976 | 0.19976 | 0.19976 | 0.0 | 0.05 Output | 0.00023345 | 0.00023345 | 0.00023345 | 0.0 | 0.00 Modify | 1.4146 | 1.4146 | 1.4146 | 0.0 | 0.38 Other | | 0.1697 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 384424 ave 384424 max 384424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384424 Ave neighs/atom = 48.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886270065855, Press = -0.307541835891604 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -36227.551 -36227.551 -36532.543 -36532.543 294.97685 294.97685 158507.1 158507.1 926.96986 926.96986 100000 -36229.656 -36229.656 -36533.715 -36533.715 294.07456 294.07456 158577.73 158577.73 876.36078 876.36078 Loop time of 376.738 on 1 procs for 1000 steps with 8000 atoms Performance: 0.229 ns/day, 104.650 hours/ns, 2.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 374.95 | 374.95 | 374.95 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20096 | 0.20096 | 0.20096 | 0.0 | 0.05 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 1.4227 | 1.4227 | 1.4227 | 0.0 | 0.38 Other | | 0.1694 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 386474 ave 386474 max 386474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386474 Ave neighs/atom = 48.30925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884557724908, Press = 0.146124607730359 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -36229.656 -36229.656 -36533.715 -36533.715 294.07456 294.07456 158577.73 158577.73 876.36078 876.36078 101000 -36224.659 -36224.659 -36531.196 -36531.196 296.47192 296.47192 158676.77 158676.77 -108.45974 -108.45974 Loop time of 375.566 on 1 procs for 1000 steps with 8000 atoms Performance: 0.230 ns/day, 104.324 hours/ns, 2.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.78 | 373.78 | 373.78 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20093 | 0.20093 | 0.20093 | 0.0 | 0.05 Output | 0.00029586 | 0.00029586 | 0.00029586 | 0.0 | 0.00 Modify | 1.4118 | 1.4118 | 1.4118 | 0.0 | 0.38 Other | | 0.1689 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 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: 385484 ave 385484 max 385484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385484 Ave neighs/atom = 48.1855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898451644993, Press = -0.116234981337192 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -36224.659 -36224.659 -36531.196 -36531.196 296.47192 296.47192 158676.77 158676.77 -108.45974 -108.45974 102000 -36228.976 -36228.976 -36530.998 -36530.998 292.10412 292.10412 158685.96 158685.96 84.505703 84.505703 Loop time of 376.771 on 1 procs for 1000 steps with 8000 atoms Performance: 0.229 ns/day, 104.659 hours/ns, 2.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 374.98 | 374.98 | 374.98 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20115 | 0.20115 | 0.20115 | 0.0 | 0.05 Output | 0.0002333 | 0.0002333 | 0.0002333 | 0.0 | 0.00 Modify | 1.4176 | 1.4176 | 1.4176 | 0.0 | 0.38 Other | | 0.1712 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 386310 ave 386310 max 386310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386310 Ave neighs/atom = 48.28875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888303728199, Press = -0.292450453993162 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -36228.976 -36228.976 -36530.998 -36530.998 292.10412 292.10412 158685.96 158685.96 84.505703 84.505703 103000 -36228.564 -36228.564 -36530.131 -36530.131 291.66456 291.66456 158500.61 158500.61 1093.5717 1093.5717 Loop time of 372.095 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.360 hours/ns, 2.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.35 | 370.35 | 370.35 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19878 | 0.19878 | 0.19878 | 0.0 | 0.05 Output | 0.00023061 | 0.00023061 | 0.00023061 | 0.0 | 0.00 Modify | 1.384 | 1.384 | 1.384 | 0.0 | 0.37 Other | | 0.1666 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385208 ave 385208 max 385208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385208 Ave neighs/atom = 48.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891017278328, Press = -0.0474247201227709 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -36228.564 -36228.564 -36530.131 -36530.131 291.66456 291.66456 158500.61 158500.61 1093.5717 1093.5717 104000 -36226.73 -36226.73 -36530.691 -36530.691 293.98036 293.98036 158695.71 158695.71 130.6437 130.6437 Loop time of 371.275 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.132 hours/ns, 2.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.53 | 369.53 | 369.53 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19527 | 0.19527 | 0.19527 | 0.0 | 0.05 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 1.3782 | 1.3782 | 1.3782 | 0.0 | 0.37 Other | | 0.1665 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 386390 ave 386390 max 386390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386390 Ave neighs/atom = 48.29875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882037963303, Press = -0.0648267078167783 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -36226.73 -36226.73 -36530.691 -36530.691 293.98036 293.98036 158695.71 158695.71 130.6437 130.6437 105000 -36230.244 -36230.244 -36532.586 -36532.586 292.41375 292.41375 158783.93 158783.93 -415.64513 -415.64513 Loop time of 373.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.232 ns/day, 103.645 hours/ns, 2.680 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.37 | 371.37 | 371.37 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19736 | 0.19736 | 0.19736 | 0.0 | 0.05 Output | 0.00023165 | 0.00023165 | 0.00023165 | 0.0 | 0.00 Modify | 1.3858 | 1.3858 | 1.3858 | 0.0 | 0.37 Other | | 0.1679 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385660 ave 385660 max 385660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385660 Ave neighs/atom = 48.2075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887765870721, Press = -0.0428171018496932 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -36230.244 -36230.244 -36532.586 -36532.586 292.41375 292.41375 158783.93 158783.93 -415.64513 -415.64513 106000 -36219.151 -36219.151 -36524.747 -36524.747 295.56175 295.56175 158561.81 158561.81 518.94536 518.94536 Loop time of 375.689 on 1 procs for 1000 steps with 8000 atoms Performance: 0.230 ns/day, 104.358 hours/ns, 2.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.92 | 373.92 | 373.92 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19858 | 0.19858 | 0.19858 | 0.0 | 0.05 Output | 0.00023388 | 0.00023388 | 0.00023388 | 0.0 | 0.00 Modify | 1.4006 | 1.4006 | 1.4006 | 0.0 | 0.37 Other | | 0.1684 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385286 ave 385286 max 385286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385286 Ave neighs/atom = 48.16075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900735592454, Press = -0.0165768062277996 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -36219.151 -36219.151 -36524.747 -36524.747 295.56175 295.56175 158561.81 158561.81 518.94536 518.94536 107000 -36228.265 -36228.265 -36534.608 -36534.608 296.28399 296.28399 158682.15 158682.15 140.001 140.001 Loop time of 376.176 on 1 procs for 1000 steps with 8000 atoms Performance: 0.230 ns/day, 104.493 hours/ns, 2.658 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 374.41 | 374.41 | 374.41 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19921 | 0.19921 | 0.19921 | 0.0 | 0.05 Output | 0.00028803 | 0.00028803 | 0.00028803 | 0.0 | 0.00 Modify | 1.3979 | 1.3979 | 1.3979 | 0.0 | 0.37 Other | | 0.168 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6729 ave 6729 max 6729 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: 386634 ave 386634 max 386634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386634 Ave neighs/atom = 48.32925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914439429589, Press = 0.146720308482932 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -36228.265 -36228.265 -36534.608 -36534.608 296.28399 296.28399 158682.15 158682.15 140.001 140.001 108000 -36229.879 -36229.879 -36533.034 -36533.034 293.19978 293.19978 158775.55 158775.55 -238.14261 -238.14261 Loop time of 379.446 on 1 procs for 1000 steps with 8000 atoms Performance: 0.228 ns/day, 105.402 hours/ns, 2.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 377.63 | 377.63 | 377.63 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20387 | 0.20387 | 0.20387 | 0.0 | 0.05 Output | 0.00023427 | 0.00023427 | 0.00023427 | 0.0 | 0.00 Modify | 1.4366 | 1.4366 | 1.4366 | 0.0 | 0.38 Other | | 0.1706 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385564 ave 385564 max 385564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385564 Ave neighs/atom = 48.1955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91474374854, Press = -0.0970026872995217 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -36229.879 -36229.879 -36533.034 -36533.034 293.19978 293.19978 158775.55 158775.55 -238.14261 -238.14261 109000 -36224.411 -36224.411 -36531.275 -36531.275 296.78686 296.78686 158754.46 158754.46 -151.62973 -151.62973 Loop time of 370.174 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.826 hours/ns, 2.701 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 | 368.45 | 368.45 | 368.45 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19458 | 0.19458 | 0.19458 | 0.0 | 0.05 Output | 0.00031539 | 0.00031539 | 0.00031539 | 0.0 | 0.00 Modify | 1.3607 | 1.3607 | 1.3607 | 0.0 | 0.37 Other | | 0.1666 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385056 ave 385056 max 385056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385056 Ave neighs/atom = 48.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922827654865, Press = -0.0597481958275019 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -36224.411 -36224.411 -36531.275 -36531.275 296.78686 296.78686 158754.46 158754.46 -151.62973 -151.62973 110000 -36230.25 -36230.25 -36534.878 -36534.878 294.62497 294.62497 158594.26 158594.26 528.80279 528.80279 Loop time of 374.275 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.965 hours/ns, 2.672 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372.51 | 372.51 | 372.51 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19911 | 0.19911 | 0.19911 | 0.0 | 0.05 Output | 0.00023169 | 0.00023169 | 0.00023169 | 0.0 | 0.00 Modify | 1.4014 | 1.4014 | 1.4014 | 0.0 | 0.37 Other | | 0.1676 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385152 ave 385152 max 385152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385152 Ave neighs/atom = 48.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92419072918, Press = -0.0982207362238593 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -36230.25 -36230.25 -36534.878 -36534.878 294.62497 294.62497 158594.26 158594.26 528.80279 528.80279 111000 -36220.067 -36220.067 -36531.096 -36531.096 300.81572 300.81572 158674.42 158674.42 127.89526 127.89526 Loop time of 373.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.231 ns/day, 103.856 hours/ns, 2.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372.12 | 372.12 | 372.12 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19842 | 0.19842 | 0.19842 | 0.0 | 0.05 Output | 0.00027085 | 0.00027085 | 0.00027085 | 0.0 | 0.00 Modify | 1.3906 | 1.3906 | 1.3906 | 0.0 | 0.37 Other | | 0.1675 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 385872 ave 385872 max 385872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385872 Ave neighs/atom = 48.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932500803493, Press = 0.0437763060794202 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -36220.067 -36220.067 -36531.096 -36531.096 300.81572 300.81572 158674.42 158674.42 127.89526 127.89526 112000 -36229.776 -36229.776 -36530.705 -36530.705 291.0474 291.0474 158740.22 158740.22 -39.156764 -39.156764 Loop time of 370.613 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 102.948 hours/ns, 2.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.88 | 368.88 | 368.88 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19716 | 0.19716 | 0.19716 | 0.0 | 0.05 Output | 0.00028665 | 0.00028665 | 0.00028665 | 0.0 | 0.00 Modify | 1.3714 | 1.3714 | 1.3714 | 0.0 | 0.37 Other | | 0.1673 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385576 ave 385576 max 385576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385576 Ave neighs/atom = 48.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945298844481, Press = -0.0395714333256429 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.679 | 4.679 | 4.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -36229.776 -36229.776 -36530.705 -36530.705 291.0474 291.0474 158740.22 158740.22 -39.156764 -39.156764 113000 -36221.463 -36221.463 -36524.245 -36524.245 292.83924 292.83924 158647.29 158647.29 -29.59083 -29.59083 Loop time of 371.266 on 1 procs for 1000 steps with 8000 atoms Performance: 0.233 ns/day, 103.130 hours/ns, 2.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.52 | 369.52 | 369.52 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19746 | 0.19746 | 0.19746 | 0.0 | 0.05 Output | 0.00023184 | 0.00023184 | 0.00023184 | 0.0 | 0.00 Modify | 1.3793 | 1.3793 | 1.3793 | 0.0 | 0.37 Other | | 0.1666 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 385128 ave 385128 max 385128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385128 Ave neighs/atom = 48.141 Neighbor list builds = 0 Dangerous builds = 0 158693.848438479 LAMMPS calculation completed