LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.072935 4.072935 4.072935 Created orthogonal box = (0 0 0) to (40.72935 40.72935 40.72935) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.72935 40.72935 40.72935) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 67565.1028941321 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_969318541747_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11227.791 -11227.791 -11400 -11400 333.15 333.15 67565.103 67565.103 2722.4261 2722.4261 1000 -11046.012 -11046.012 -11215.91 -11215.91 328.68078 328.68078 68971.92 68971.92 1011.225 1011.225 Loop time of 35.9798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.401 ns/day, 9.994 hours/ns, 27.793 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 | 35.829 | 35.829 | 35.829 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021866 | 0.021866 | 0.021866 | 0.0 | 0.06 Output | 0.00012852 | 0.00012852 | 0.00012852 | 0.0 | 0.00 Modify | 0.11834 | 0.11834 | 0.11834 | 0.0 | 0.33 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11046.012 -11046.012 -11215.91 -11215.91 328.68078 328.68078 68971.92 68971.92 1011.225 1011.225 2000 -11062.522 -11062.522 -11231.765 -11231.765 327.41054 327.41054 68838.183 68838.183 1462.5972 1462.5972 Loop time of 37.0757 on 1 procs for 1000 steps with 4000 atoms Performance: 2.330 ns/day, 10.299 hours/ns, 26.972 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.926 | 36.926 | 36.926 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021609 | 0.021609 | 0.021609 | 0.0 | 0.06 Output | 4.9002e-05 | 4.9002e-05 | 4.9002e-05 | 0.0 | 0.00 Modify | 0.11743 | 0.11743 | 0.11743 | 0.0 | 0.32 Other | | 0.01035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267548 ave 267548 max 267548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267548 Ave neighs/atom = 66.887 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11062.522 -11062.522 -11231.765 -11231.765 327.41054 327.41054 68838.183 68838.183 1462.5972 1462.5972 3000 -11054.582 -11054.582 -11231.068 -11231.068 341.4231 341.4231 68954.003 68954.003 -124.43726 -124.43726 Loop time of 37.1844 on 1 procs for 1000 steps with 4000 atoms Performance: 2.324 ns/day, 10.329 hours/ns, 26.893 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.035 | 37.035 | 37.035 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021683 | 0.021683 | 0.021683 | 0.0 | 0.06 Output | 4.9803e-05 | 4.9803e-05 | 4.9803e-05 | 0.0 | 0.00 Modify | 0.11735 | 0.11735 | 0.11735 | 0.0 | 0.32 Other | | 0.01034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268898 ave 268898 max 268898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268898 Ave neighs/atom = 67.2245 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11054.582 -11054.582 -11231.068 -11231.068 341.4231 341.4231 68954.003 68954.003 -124.43726 -124.43726 4000 -11055.264 -11055.264 -11228.254 -11228.254 334.66119 334.66119 68934.97 68934.97 278.88775 278.88775 Loop time of 37.2071 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.335 hours/ns, 26.877 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.057 | 37.057 | 37.057 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021764 | 0.021764 | 0.021764 | 0.0 | 0.06 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.11759 | 0.11759 | 0.11759 | 0.0 | 0.32 Other | | 0.01031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268002 ave 268002 max 268002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268002 Ave neighs/atom = 67.0005 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11055.264 -11055.264 -11228.254 -11228.254 334.66119 334.66119 68934.97 68934.97 278.88775 278.88775 5000 -11059.987 -11059.987 -11228.873 -11228.873 326.72054 326.72054 68940.615 68940.615 29.210337 29.210337 Loop time of 37.1607 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.322 hours/ns, 26.910 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.011 | 37.011 | 37.011 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021776 | 0.021776 | 0.021776 | 0.0 | 0.06 Output | 3.9023e-05 | 3.9023e-05 | 3.9023e-05 | 0.0 | 0.00 Modify | 0.11791 | 0.11791 | 0.11791 | 0.0 | 0.32 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267886 ave 267886 max 267886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267886 Ave neighs/atom = 66.9715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.354897267257, Press = 354.376589682718 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11059.987 -11059.987 -11228.873 -11228.873 326.72054 326.72054 68940.615 68940.615 29.210337 29.210337 6000 -11056.541 -11056.541 -11226.145 -11226.145 328.1114 328.1114 69037.954 69037.954 -1183.7405 -1183.7405 Loop time of 37.2079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.336 hours/ns, 26.876 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.055 | 37.055 | 37.055 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021669 | 0.021669 | 0.021669 | 0.0 | 0.06 Output | 2.8563e-05 | 2.8563e-05 | 2.8563e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.33 Other | | 0.01025 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268144 ave 268144 max 268144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268144 Ave neighs/atom = 67.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851305379794, Press = 21.373211011087 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11056.541 -11056.541 -11226.145 -11226.145 328.1114 328.1114 69037.954 69037.954 -1183.7405 -1183.7405 7000 -11059.389 -11059.389 -11225.058 -11225.058 320.49947 320.49947 68969.256 68969.256 -27.658546 -27.658546 Loop time of 37.1562 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.321 hours/ns, 26.913 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.003 | 37.003 | 37.003 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02174 | 0.02174 | 0.02174 | 0.0 | 0.06 Output | 4.3502e-05 | 4.3502e-05 | 4.3502e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.33 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266974 ave 266974 max 266974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266974 Ave neighs/atom = 66.7435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827791579778, Press = -9.85411379295199 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11059.389 -11059.389 -11225.058 -11225.058 320.49947 320.49947 68969.256 68969.256 -27.658546 -27.658546 8000 -11060.612 -11060.612 -11230.456 -11230.456 328.57551 328.57551 68846.854 68846.854 1399.7819 1399.7819 Loop time of 37.0947 on 1 procs for 1000 steps with 4000 atoms Performance: 2.329 ns/day, 10.304 hours/ns, 26.958 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.941 | 36.941 | 36.941 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021777 | 0.021777 | 0.021777 | 0.0 | 0.06 Output | 4.2801e-05 | 4.2801e-05 | 4.2801e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.33 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267640 ave 267640 max 267640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267640 Ave neighs/atom = 66.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.143387896463, Press = 2.2610830408249 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11060.612 -11060.612 -11230.456 -11230.456 328.57551 328.57551 68846.854 68846.854 1399.7819 1399.7819 9000 -11056.972 -11056.972 -11229.181 -11229.181 333.14904 333.14904 68956.015 68956.015 -92.171162 -92.171162 Loop time of 37.2008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.334 hours/ns, 26.881 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.048 | 37.048 | 37.048 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 0.06 Output | 2.8433e-05 | 2.8433e-05 | 2.8433e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.33 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268942 ave 268942 max 268942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268942 Ave neighs/atom = 67.2355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833612007525, Press = 13.2742336238435 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11056.972 -11056.972 -11229.181 -11229.181 333.14904 333.14904 68956.015 68956.015 -92.171162 -92.171162 10000 -11058.384 -11058.384 -11230.041 -11230.041 332.08156 332.08156 68964.864 68964.864 -336.50764 -336.50764 Loop time of 37.2111 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.336 hours/ns, 26.874 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.058 | 37.058 | 37.058 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.06 Output | 4.4032e-05 | 4.4032e-05 | 4.4032e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.33 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267832 ave 267832 max 267832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267832 Ave neighs/atom = 66.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852170308033, Press = 7.11419217277932 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11058.384 -11058.384 -11230.041 -11230.041 332.08156 332.08156 68964.864 68964.864 -336.50764 -336.50764 11000 -11055.768 -11055.768 -11225.824 -11225.824 328.9857 328.9857 68926.877 68926.877 708.2862 708.2862 Loop time of 37.241 on 1 procs for 1000 steps with 4000 atoms Performance: 2.320 ns/day, 10.345 hours/ns, 26.852 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.088 | 37.088 | 37.088 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021752 | 0.021752 | 0.021752 | 0.0 | 0.06 Output | 2.8483e-05 | 2.8483e-05 | 2.8483e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.33 Other | | 0.01025 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267862 ave 267862 max 267862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267862 Ave neighs/atom = 66.9655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723401302451, Press = 8.31313923879514 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11055.768 -11055.768 -11225.824 -11225.824 328.9857 328.9857 68926.877 68926.877 708.2862 708.2862 12000 -11056.853 -11056.853 -11227.162 -11227.162 329.47452 329.47452 68979.792 68979.792 -240.30182 -240.30182 Loop time of 37.2553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.349 hours/ns, 26.842 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.102 | 37.102 | 37.102 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.06 Output | 4.2811e-05 | 4.2811e-05 | 4.2811e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.33 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268314 ave 268314 max 268314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268314 Ave neighs/atom = 67.0785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889728903576, Press = -0.213288604581978 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11056.853 -11056.853 -11227.162 -11227.162 329.47452 329.47452 68979.792 68979.792 -240.30182 -240.30182 13000 -11059.572 -11059.572 -11228.892 -11228.892 327.56013 327.56013 68907.378 68907.378 704.1968 704.1968 Loop time of 37.2437 on 1 procs for 1000 steps with 4000 atoms Performance: 2.320 ns/day, 10.345 hours/ns, 26.850 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.09 | 37.09 | 37.09 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021695 | 0.021695 | 0.021695 | 0.0 | 0.06 Output | 4.3702e-05 | 4.3702e-05 | 4.3702e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.33 Other | | 0.01031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267838 ave 267838 max 267838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267838 Ave neighs/atom = 66.9595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.676742959795, Press = 6.56049028083942 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11059.572 -11059.572 -11228.892 -11228.892 327.56013 327.56013 68907.378 68907.378 704.1968 704.1968 14000 -11057.078 -11057.078 -11227.854 -11227.854 330.37642 330.37642 69077.376 69077.376 -1836.2629 -1836.2629 Loop time of 37.2733 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.354 hours/ns, 26.829 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.12 | 37.12 | 37.12 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.06 Output | 2.8543e-05 | 2.8543e-05 | 2.8543e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.32 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268384 ave 268384 max 268384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268384 Ave neighs/atom = 67.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.787744900998, Press = 3.29050394687085 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11057.078 -11057.078 -11227.854 -11227.854 330.37642 330.37642 69077.376 69077.376 -1836.2629 -1836.2629 15000 -11056.268 -11056.268 -11229.453 -11229.453 335.03858 335.03858 68886.96 68886.96 818.46752 818.46752 Loop time of 37.1308 on 1 procs for 1000 steps with 4000 atoms Performance: 2.327 ns/day, 10.314 hours/ns, 26.932 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.978 | 36.978 | 36.978 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.06 Output | 4.3772e-05 | 4.3772e-05 | 4.3772e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.33 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266434 ave 266434 max 266434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266434 Ave neighs/atom = 66.6085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909318957715, Press = -3.38027070049537 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11056.268 -11056.268 -11229.453 -11229.453 335.03858 335.03858 68886.96 68886.96 818.46752 818.46752 16000 -11057.073 -11057.073 -11228.353 -11228.353 331.35387 331.35387 68886.06 68886.06 1051.1257 1051.1257 Loop time of 37.2274 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.341 hours/ns, 26.862 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.074 | 37.074 | 37.074 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021702 | 0.021702 | 0.021702 | 0.0 | 0.06 Output | 3.8492e-05 | 3.8492e-05 | 3.8492e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.33 Other | | 0.01027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268604 ave 268604 max 268604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268604 Ave neighs/atom = 67.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.038568913568, Press = 3.79039866798514 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11057.073 -11057.073 -11228.353 -11228.353 331.35387 331.35387 68886.06 68886.06 1051.1257 1051.1257 17000 -11054.709 -11054.709 -11227.029 -11227.029 333.36466 333.36466 69006.383 69006.383 -646.72203 -646.72203 Loop time of 37.2342 on 1 procs for 1000 steps with 4000 atoms Performance: 2.320 ns/day, 10.343 hours/ns, 26.857 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.081 | 37.081 | 37.081 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.06 Output | 3.197e-05 | 3.197e-05 | 3.197e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.33 Other | | 0.01033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268356 ave 268356 max 268356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268356 Ave neighs/atom = 67.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060588231473, Press = 1.71294592426872 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11054.709 -11054.709 -11227.029 -11227.029 333.36466 333.36466 69006.383 69006.383 -646.72203 -646.72203 18000 -11059.684 -11059.684 -11233.084 -11233.084 335.45476 335.45476 68915.004 68915.004 147.47332 147.47332 Loop time of 37.2084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.336 hours/ns, 26.876 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.055 | 37.055 | 37.055 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021679 | 0.021679 | 0.021679 | 0.0 | 0.06 Output | 4.2049e-05 | 4.2049e-05 | 4.2049e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.33 Other | | 0.01032 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267356 ave 267356 max 267356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267356 Ave neighs/atom = 66.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.242086995461, Press = -0.544523583573632 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11059.684 -11059.684 -11233.084 -11233.084 335.45476 335.45476 68915.004 68915.004 147.47332 147.47332 19000 -11054.237 -11054.237 -11230.685 -11230.685 341.35094 341.35094 68915.547 68915.547 482.5892 482.5892 Loop time of 37.2563 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.349 hours/ns, 26.841 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.103 | 37.103 | 37.103 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021697 | 0.021697 | 0.021697 | 0.0 | 0.06 Output | 2.8314e-05 | 2.8314e-05 | 2.8314e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.32 Other | | 0.01027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268350 ave 268350 max 268350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268350 Ave neighs/atom = 67.0875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.223413351053, Press = 0.812300645767376 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11054.237 -11054.237 -11230.685 -11230.685 341.35094 341.35094 68915.547 68915.547 482.5892 482.5892 20000 -11052.661 -11052.661 -11224.654 -11224.654 332.73106 332.73106 68992.47 68992.47 -126.48831 -126.48831 Loop time of 37.1415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.317 hours/ns, 26.924 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.988 | 36.988 | 36.988 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021772 | 0.021772 | 0.021772 | 0.0 | 0.06 Output | 4.3983e-05 | 4.3983e-05 | 4.3983e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.33 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267982 ave 267982 max 267982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267982 Ave neighs/atom = 66.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.223261561429, Press = 2.13185319363559 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11052.661 -11052.661 -11224.654 -11224.654 332.73106 332.73106 68992.47 68992.47 -126.48831 -126.48831 21000 -11059.641 -11059.641 -11230.055 -11230.055 329.67786 329.67786 68969.468 68969.468 -260.14005 -260.14005 Loop time of 37.1918 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.331 hours/ns, 26.888 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.039 | 37.039 | 37.039 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021776 | 0.021776 | 0.021776 | 0.0 | 0.06 Output | 4.2349e-05 | 4.2349e-05 | 4.2349e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.33 Other | | 0.01029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267570 ave 267570 max 267570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267570 Ave neighs/atom = 66.8925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.327006879051, Press = -0.992764755906436 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11059.641 -11059.641 -11230.055 -11230.055 329.67786 329.67786 68969.468 68969.468 -260.14005 -260.14005 22000 -11054.816 -11054.816 -11228.22 -11228.22 335.46086 335.46086 68867.997 68867.997 1348.9938 1348.9938 Loop time of 37.0932 on 1 procs for 1000 steps with 4000 atoms Performance: 2.329 ns/day, 10.304 hours/ns, 26.959 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.94 | 36.94 | 36.94 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021761 | 0.021761 | 0.021761 | 0.0 | 0.06 Output | 2.8153e-05 | 2.8153e-05 | 2.8153e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.33 Other | | 0.01024 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267920 ave 267920 max 267920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267920 Ave neighs/atom = 66.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.245576897137, Press = -1.3042037515308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11054.816 -11054.816 -11228.22 -11228.22 335.46086 335.46086 68867.997 68867.997 1348.9938 1348.9938 23000 -11062.307 -11062.307 -11231.565 -11231.565 327.44156 327.44156 68933.151 68933.151 6.4728639 6.4728639 Loop time of 37.1679 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.324 hours/ns, 26.905 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.015 | 37.015 | 37.015 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021586 | 0.021586 | 0.021586 | 0.0 | 0.06 Output | 4.3462e-05 | 4.3462e-05 | 4.3462e-05 | 0.0 | 0.00 Modify | 0.12109 | 0.12109 | 0.12109 | 0.0 | 0.33 Other | | 0.01033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268514 ave 268514 max 268514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268514 Ave neighs/atom = 67.1285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.186874021764, Press = 2.91720198986789 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11062.307 -11062.307 -11231.565 -11231.565 327.44156 327.44156 68933.151 68933.151 6.4728639 6.4728639 24000 -11053.45 -11053.45 -11226.439 -11226.439 334.65906 334.65906 69047.185 69047.185 -1103.5681 -1103.5681 Loop time of 37.1771 on 1 procs for 1000 steps with 4000 atoms Performance: 2.324 ns/day, 10.327 hours/ns, 26.898 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.024 | 37.024 | 37.024 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.06 Output | 4.8862e-05 | 4.8862e-05 | 4.8862e-05 | 0.0 | 0.00 Modify | 0.12109 | 0.12109 | 0.12109 | 0.0 | 0.33 Other | | 0.01067 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269034 ave 269034 max 269034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269034 Ave neighs/atom = 67.2585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.691561318652, Press = 0.724535103854792 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11077.477 -11077.477 -11238.692 -11238.692 311.88212 311.88212 68901.669 68901.669 -352.75917 -352.75917 25000 -11078.072 -11078.072 -11241.133 -11241.133 315.45333 315.45333 68820.404 68820.404 645.12152 645.12152 Loop time of 37.1356 on 1 procs for 1000 steps with 4000 atoms Performance: 2.327 ns/day, 10.315 hours/ns, 26.928 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.982 | 36.982 | 36.982 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.06 Output | 3.5947e-05 | 3.5947e-05 | 3.5947e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.33 Other | | 0.01064 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268424 ave 268424 max 268424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268424 Ave neighs/atom = 67.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.7303011896, Press = 0.738008105260371 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11078.072 -11078.072 -11241.133 -11241.133 315.45333 315.45333 68820.404 68820.404 645.12152 645.12152 26000 -11076.745 -11076.745 -11235.62 -11235.62 307.35419 307.35419 68926.228 68926.228 -469.29959 -469.29959 Loop time of 37.1365 on 1 procs for 1000 steps with 4000 atoms Performance: 2.327 ns/day, 10.316 hours/ns, 26.928 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.983 | 36.983 | 36.983 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021666 | 0.021666 | 0.021666 | 0.0 | 0.06 Output | 2.9075e-05 | 2.9075e-05 | 2.9075e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.33 Other | | 0.01063 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269064 ave 269064 max 269064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269064 Ave neighs/atom = 67.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.732923311478, Press = -0.273321145498805 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11076.745 -11076.745 -11235.62 -11235.62 307.35419 307.35419 68926.228 68926.228 -469.29959 -469.29959 27000 -11080.775 -11080.775 -11240.842 -11240.842 309.65934 309.65934 68877.771 68877.771 -109.92919 -109.92919 Loop time of 37.1119 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.309 hours/ns, 26.946 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.958 | 36.958 | 36.958 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021845 | 0.021845 | 0.021845 | 0.0 | 0.06 Output | 4.5356e-05 | 4.5356e-05 | 4.5356e-05 | 0.0 | 0.00 Modify | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.33 Other | | 0.01067 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268266 ave 268266 max 268266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268266 Ave neighs/atom = 67.0665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.696297222018, Press = 1.13770028096889 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11080.775 -11080.775 -11240.842 -11240.842 309.65934 309.65934 68877.771 68877.771 -109.92919 -109.92919 28000 -11077.803 -11077.803 -11240.8 -11240.8 315.32915 315.32915 68856.774 68856.774 176.14937 176.14937 Loop time of 37.1049 on 1 procs for 1000 steps with 4000 atoms Performance: 2.329 ns/day, 10.307 hours/ns, 26.951 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.951 | 36.951 | 36.951 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021722 | 0.021722 | 0.021722 | 0.0 | 0.06 Output | 3.0558e-05 | 3.0558e-05 | 3.0558e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.33 Other | | 0.0106 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268790 ave 268790 max 268790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268790 Ave neighs/atom = 67.1975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.787795797544, Press = 0.592576616823066 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11077.803 -11077.803 -11240.8 -11240.8 315.32915 315.32915 68856.774 68856.774 176.14937 176.14937 29000 -11075.67 -11075.67 -11238.653 -11238.653 315.30014 315.30014 68926.229 68926.229 -611.87286 -611.87286 Loop time of 37.1958 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.332 hours/ns, 26.885 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.042 | 37.042 | 37.042 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.06 Output | 4.4173e-05 | 4.4173e-05 | 4.4173e-05 | 0.0 | 0.00 Modify | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.33 Other | | 0.01063 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269052 ave 269052 max 269052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269052 Ave neighs/atom = 67.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84351926758, Press = -1.44439336334474 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11075.67 -11075.67 -11238.653 -11238.653 315.30014 315.30014 68926.229 68926.229 -611.87286 -611.87286 30000 -11075.938 -11075.938 -11239.946 -11239.946 317.28508 317.28508 68818.323 68818.323 860.87891 860.87891 Loop time of 37.1447 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.318 hours/ns, 26.922 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.991 | 36.991 | 36.991 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021855 | 0.021855 | 0.021855 | 0.0 | 0.06 Output | 4.2911e-05 | 4.2911e-05 | 4.2911e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.33 Other | | 0.01065 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268018 ave 268018 max 268018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268018 Ave neighs/atom = 67.0045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.962494782509, Press = 2.16060296658736 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11075.938 -11075.938 -11239.946 -11239.946 317.28508 317.28508 68818.323 68818.323 860.87891 860.87891 31000 -11079.487 -11079.487 -11240.062 -11240.062 310.64287 310.64287 68905.03 68905.03 -491.98655 -491.98655 Loop time of 37.1977 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.333 hours/ns, 26.883 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.044 | 37.044 | 37.044 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021657 | 0.021657 | 0.021657 | 0.0 | 0.06 Output | 2.9756e-05 | 2.9756e-05 | 2.9756e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.33 Other | | 0.01063 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269456 ave 269456 max 269456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269456 Ave neighs/atom = 67.364 Neighbor list builds = 0 Dangerous builds = 0 68872.6098373116 LAMMPS calculation completed