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 = 5.431 5.431 5.431 Created orthogonal box = (0 0 0) to (54.31 54.31 54.31) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.31 54.31 54.31) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160191.478143953 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_430846853065_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.689 | 4.689 | 4.689 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36716.218 -36716.218 -37040 -37040 313.15 313.15 160191.48 160191.48 2158.8982 2158.8982 1000 -36362.715 -36362.715 -36688.259 -36688.259 314.85446 314.85446 161878.27 161878.27 523.56706 523.56706 Loop time of 23.0998 on 1 procs for 1000 steps with 8000 atoms Performance: 3.740 ns/day, 6.417 hours/ns, 43.290 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.796 | 22.796 | 22.796 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028994 | 0.028994 | 0.028994 | 0.0 | 0.13 Output | 0.00018087 | 0.00018087 | 0.00018087 | 0.0 | 0.00 Modify | 0.25102 | 0.25102 | 0.25102 | 0.0 | 1.09 Other | | 0.0239 | | | 0.10 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 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36362.715 -36362.715 -36688.259 -36688.259 314.85446 314.85446 161878.27 161878.27 523.56706 523.56706 2000 -36396.242 -36396.242 -36722.712 -36722.712 315.74894 315.74894 161886.81 161886.81 -289.50775 -289.50775 Loop time of 24.9631 on 1 procs for 1000 steps with 8000 atoms Performance: 3.461 ns/day, 6.934 hours/ns, 40.059 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.673 | 24.673 | 24.673 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027527 | 0.027527 | 0.027527 | 0.0 | 0.11 Output | 0.0001077 | 0.0001077 | 0.0001077 | 0.0 | 0.00 Modify | 0.2413 | 0.2413 | 0.2413 | 0.0 | 0.97 Other | | 0.02104 | | | 0.08 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: 347562 ave 347562 max 347562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347562 Ave neighs/atom = 43.44525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36396.242 -36396.242 -36722.712 -36722.712 315.74894 315.74894 161886.81 161886.81 -289.50775 -289.50775 3000 -36379.239 -36379.239 -36711.091 -36711.091 320.95455 320.95455 161922.67 161922.67 -300.98925 -300.98925 Loop time of 24.8993 on 1 procs for 1000 steps with 8000 atoms Performance: 3.470 ns/day, 6.916 hours/ns, 40.162 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.609 | 24.609 | 24.609 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027282 | 0.027282 | 0.027282 | 0.0 | 0.11 Output | 0.00015087 | 0.00015087 | 0.00015087 | 0.0 | 0.00 Modify | 0.2421 | 0.2421 | 0.2421 | 0.0 | 0.97 Other | | 0.02079 | | | 0.08 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: 348954 ave 348954 max 348954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348954 Ave neighs/atom = 43.61925 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/ato 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36507.048 -36507.048 -36770.595 -36770.595 254.89363 254.89363 161581.35 161581.35 -119.71303 -119.71303 4000 -36513.007 -36513.007 -36776.29 -36776.29 254.63769 254.63769 161517.17 161517.17 97.34131 97.34131 Loop time of 25.1229 on 1 procs for 1000 steps with 8000 atoms Performance: 3.439 ns/day, 6.979 hours/ns, 39.804 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.804 | 24.804 | 24.804 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031577 | 0.031577 | 0.031577 | 0.0 | 0.13 Output | 0.00012553 | 0.00012553 | 0.00012553 | 0.0 | 0.00 Modify | 0.25731 | 0.25731 | 0.25731 | 0.0 | 1.02 Other | | 0.03009 | | | 0.12 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: 351954 ave 351954 max 351954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351954 Ave neighs/atom = 43.99425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36513.007 -36513.007 -36776.29 -36776.29 254.63769 254.63769 161517.17 161517.17 97.34131 97.34131 5000 -36513.975 -36513.975 -36772.582 -36772.582 250.1147 250.1147 161554.44 161554.44 -101.39544 -101.39544 Loop time of 24.6802 on 1 procs for 1000 steps with 8000 atoms Performance: 3.501 ns/day, 6.856 hours/ns, 40.518 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.382 | 24.382 | 24.382 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028393 | 0.028393 | 0.028393 | 0.0 | 0.12 Output | 6.1716e-05 | 6.1716e-05 | 6.1716e-05 | 0.0 | 0.00 Modify | 0.24528 | 0.24528 | 0.24528 | 0.0 | 0.99 Other | | 0.02408 | | | 0.10 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: 352364 ave 352364 max 352364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352364 Ave neighs/atom = 44.0455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.327310201777, Press = 112.898053477979 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36513.975 -36513.975 -36772.582 -36772.582 250.1147 250.1147 161554.44 161554.44 -101.39544 -101.39544 6000 -36509.138 -36509.138 -36777.981 -36777.981 260.01528 260.01528 161512.98 161512.98 130.04144 130.04144 Loop time of 24.9004 on 1 procs for 1000 steps with 8000 atoms Performance: 3.470 ns/day, 6.917 hours/ns, 40.160 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.584 | 24.584 | 24.584 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028661 | 0.028661 | 0.028661 | 0.0 | 0.12 Output | 9.6631e-05 | 9.6631e-05 | 9.6631e-05 | 0.0 | 0.00 Modify | 0.26093 | 0.26093 | 0.26093 | 0.0 | 1.05 Other | | 0.02694 | | | 0.11 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: 351716 ave 351716 max 351716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351716 Ave neighs/atom = 43.9645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.871142313921, Press = -7.86704281661466 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36509.138 -36509.138 -36777.981 -36777.981 260.01528 260.01528 161512.98 161512.98 130.04144 130.04144 7000 -36516.36 -36516.36 -36784.774 -36784.774 259.60075 259.60075 161548.95 161548.95 -211.70546 -211.70546 Loop time of 24.613 on 1 procs for 1000 steps with 8000 atoms Performance: 3.510 ns/day, 6.837 hours/ns, 40.629 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.325 | 24.325 | 24.325 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026439 | 0.026439 | 0.026439 | 0.0 | 0.11 Output | 5.5374e-05 | 5.5374e-05 | 5.5374e-05 | 0.0 | 0.00 Modify | 0.24231 | 0.24231 | 0.24231 | 0.0 | 0.98 Other | | 0.01924 | | | 0.08 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: 352368 ave 352368 max 352368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352368 Ave neighs/atom = 44.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.121104159157, Press = 14.4521786148004 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36516.36 -36516.36 -36784.774 -36784.774 259.60075 259.60075 161548.95 161548.95 -211.70546 -211.70546 8000 -36508.632 -36508.632 -36776.649 -36776.649 259.21593 259.21593 161554.07 161554.07 -73.210524 -73.210524 Loop time of 24.5425 on 1 procs for 1000 steps with 8000 atoms Performance: 3.520 ns/day, 6.817 hours/ns, 40.746 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.243 | 24.243 | 24.243 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026467 | 0.026467 | 0.026467 | 0.0 | 0.11 Output | 6.7206e-05 | 6.7206e-05 | 6.7206e-05 | 0.0 | 0.00 Modify | 0.25309 | 0.25309 | 0.25309 | 0.0 | 1.03 Other | | 0.01936 | | | 0.08 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: 352602 ave 352602 max 352602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352602 Ave neighs/atom = 44.07525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.076917966974, Press = -4.31173599275689 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36508.632 -36508.632 -36776.649 -36776.649 259.21593 259.21593 161554.07 161554.07 -73.210524 -73.210524 9000 -36516.089 -36516.089 -36777.739 -36777.739 253.05843 253.05843 161513.05 161513.05 40.02284 40.02284 Loop time of 24.4598 on 1 procs for 1000 steps with 8000 atoms Performance: 3.532 ns/day, 6.794 hours/ns, 40.883 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.169 | 24.169 | 24.169 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026395 | 0.026395 | 0.026395 | 0.0 | 0.11 Output | 5.3681e-05 | 5.3681e-05 | 5.3681e-05 | 0.0 | 0.00 Modify | 0.24481 | 0.24481 | 0.24481 | 0.0 | 1.00 Other | | 0.01961 | | | 0.08 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: 352148 ave 352148 max 352148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352148 Ave neighs/atom = 44.0185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.106380686133, Press = 4.37623582539255 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36516.089 -36516.089 -36777.739 -36777.739 253.05843 253.05843 161513.05 161513.05 40.02284 40.02284 10000 -36511.633 -36511.633 -36776.302 -36776.302 255.97824 255.97824 161555.56 161555.56 -143.9335 -143.9335 Loop time of 24.6042 on 1 procs for 1000 steps with 8000 atoms Performance: 3.512 ns/day, 6.835 hours/ns, 40.643 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.31 | 24.31 | 24.31 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026511 | 0.026511 | 0.026511 | 0.0 | 0.11 Output | 4.4103e-05 | 4.4103e-05 | 4.4103e-05 | 0.0 | 0.00 Modify | 0.24782 | 0.24782 | 0.24782 | 0.0 | 1.01 Other | | 0.01992 | | | 0.08 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: 352114 ave 352114 max 352114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352114 Ave neighs/atom = 44.01425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.147147217741, Press = 2.47358558464798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36341.865 -36341.865 -36688.649 -36688.649 335.39695 335.39695 162024.39 162024.39 -350.34102 -350.34102 11000 -36340.161 -36340.161 -36691.697 -36691.697 339.99289 339.99289 161913 161913 349.21277 349.21277 Loop time of 24.8245 on 1 procs for 1000 steps with 8000 atoms Performance: 3.480 ns/day, 6.896 hours/ns, 40.283 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.514 | 24.514 | 24.514 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02655 | 0.02655 | 0.02655 | 0.0 | 0.11 Output | 7.1674e-05 | 7.1674e-05 | 7.1674e-05 | 0.0 | 0.00 Modify | 0.26355 | 0.26355 | 0.26355 | 0.0 | 1.06 Other | | 0.02006 | | | 0.08 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: 346438 ave 346438 max 346438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346438 Ave neighs/atom = 43.30475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.131979961865, Press = 1.78114495804241 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36340.161 -36340.161 -36691.697 -36691.697 339.99289 339.99289 161913 161913 349.21277 349.21277 12000 -36347.976 -36347.976 -36689.598 -36689.598 330.40375 330.40375 162053.23 162053.23 -533.63272 -533.63272 Loop time of 24.8194 on 1 procs for 1000 steps with 8000 atoms Performance: 3.481 ns/day, 6.894 hours/ns, 40.291 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.515 | 24.515 | 24.515 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027454 | 0.027454 | 0.027454 | 0.0 | 0.11 Output | 8.8015e-05 | 8.8015e-05 | 8.8015e-05 | 0.0 | 0.00 Modify | 0.2527 | 0.2527 | 0.2527 | 0.0 | 1.02 Other | | 0.02387 | | | 0.10 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: 346904 ave 346904 max 346904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346904 Ave neighs/atom = 43.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.272307440992, Press = -1.73348657316295 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36347.976 -36347.976 -36689.598 -36689.598 330.40375 330.40375 162053.23 162053.23 -533.63272 -533.63272 13000 -36345.988 -36345.988 -36697.091 -36697.091 339.57436 339.57436 161997.08 161997.08 -236.46701 -236.46701 Loop time of 24.8912 on 1 procs for 1000 steps with 8000 atoms Performance: 3.471 ns/day, 6.914 hours/ns, 40.175 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.577 | 24.577 | 24.577 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028657 | 0.028657 | 0.028657 | 0.0 | 0.12 Output | 8.6773e-05 | 8.6773e-05 | 8.6773e-05 | 0.0 | 0.00 Modify | 0.25832 | 0.25832 | 0.25832 | 0.0 | 1.04 Other | | 0.02753 | | | 0.11 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: 346586 ave 346586 max 346586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346586 Ave neighs/atom = 43.32325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.24716894876, Press = 5.15823446742789 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36345.988 -36345.988 -36697.091 -36697.091 339.57436 339.57436 161997.08 161997.08 -236.46701 -236.46701 14000 -36342.985 -36342.985 -36690.552 -36690.552 336.1542.66047 161730.47 161730.47 144.49025 144.49025 Loop time of 24.6427 on 1 procs for 1000 steps with 8000 atoms Performance: 3.506 ns/day, 6.845 hours/ns, 40.580 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.347 | 24.347 | 24.347 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027045 | 0.027045 | 0.027045 | 0.0 | 0.11 Output | 0.00012087 | 0.00012087 | 0.00012087 | 0.0 | 0.00 Modify | 0.2478 | 0.2478 | 0.2478 | 0.0 | 1.01 Other | | 0.02076 | | | 0.08 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: 349366 ave 349366 max 349366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349366 Ave neighs/atom = 43.67075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.067592845524, Press = 2.22137662523733 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36428.63 -36428.63 -36728.125 -36728.125 289.66047 289.66047 161730.47 161730.47 144.49025 144.49025 15000 -36428.471 -36428.471 -36730.516 -36730.516 292.12733 292.12733 161756.69 161756.69 39.110123 39.110123 Loop time of 24.6736 on 1 procs for 1000 steps with 8000 atoms Performance: 3.502 ns/day, 6.854 hours/ns, 40.529 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.378 | 24.378 | 24.378 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02693 | 0.02693 | 0.02693 | 0.0 | 0.11 Output | 5.7928e-05 | 5.7928e-05 | 5.7928e-05 | 0.0 | 0.00 Modify | 0.24775 | 0.24775 | 0.24775 | 0.0 | 1.00 Other | | 0.02077 | | | 0.08 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: 349066 ave 349066 max 349066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349066 Ave neighs/atom = 43.63325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.033722978654, Press = 1.01256913174205 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36428.471 -36428.471 -36730.516 -36730.516 292.12733 292.12733 161756.69 161756.69 39.110123 39.110123 16000 -36437.779 -36437.779 -36732.73 -36732.73 285.26499 285.26499 161731.34 161731.34 37.093454 37.093454 Loop time of 24.5411 on 1 procs for 1000 steps with 8000 atoms Performance: 3.521 ns/day, 6.817 hours/ns, 40.748 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.249 | 24.249 | 24.249 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02686 | 0.02686 | 0.02686 | 0.0 | 0.11 Output | 8.0511e-05 | 8.0511e-05 | 8.0511e-05 | 0.0 | 0.00 Modify | 0.2449 | 0.2449 | 0.2449 | 0.0 | 1.00 Other | | 0.0203 | | | 0.08 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: 349094 ave 349094 max 349094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349094 Ave neighs/atom = 43.63675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.960163109962, Press = 0.703135667775799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36437.779 -36437.779 -36732.73 -36732.73 285.26499 285.26499 161731.34 161731.34 37.093454 37.093454 17000 -36428.831 -36428.831 -36735.663 -36735.663 296.75683 296.75683 161743.07 161743.07 37.133832 37.133832 Loop time of 24.5547 on 1 procs for 1000 steps with 8000 atoms Performance: 3.519 ns/day, 6.821 hours/ns, 40.725 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.263 | 24.263 | 24.263 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026794 | 0.026794 | 0.026794 | 0.0 | 0.11 Output | 5.7397e-05 | 5.7397e-05 | 5.7397e-05 | 0.0 | 0.00 Modify | 0.24484 | 0.24484 | 0.24484 | 0.0 | 1.00 Other | | 0.02025 | | | 0.08 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: 349376 ave 349376 max 349376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349376 Ave neighs/atom = 43.672 Neighbor list builds = 0 Dangerous builds = 0 161754.119428126 LAMMPS calculation completed