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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66167.2499448559 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_099716416216_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 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 -13267.791 -13267.791 -13440 -13440 333.15 333.15 66167.25 66167.25 2779.9252 2779.9252 1000 -13075.332 -13075.332 -13255.138 -13255.138 347.8471 347.8471 67710.433 67710.433 -1538.9085 -1538.9085 Loop time of 57.4833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.968 hours/ns, 17.396 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 | 57.33 | 57.33 | 57.33 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022542 | 0.022542 | 0.022542 | 0.0 | 0.04 Output | 0.00013215 | 0.00013215 | 0.00013215 | 0.0 | 0.00 Modify | 0.12018 | 0.12018 | 0.12018 | 0.0 | 0.21 Other | | 0.01089 | | | 0.02 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 -13075.332 -13075.332 -13255.138 -13255.138 347.8471 347.8471 67710.433 67710.433 -1538.9085 -1538.9085 2000 -13094.78 -13094.78 -13266.554 -13266.554 332.30904 332.30904 67471.76 67471.76 218.31243 218.31243 Loop time of 61.1112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.975 hours/ns, 16.364 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 | 60.96 | 60.96 | 60.96 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021839 | 0.021839 | 0.021839 | 0.0 | 0.04 Output | 8.1643e-05 | 8.1643e-05 | 8.1643e-05 | 0.0 | 0.00 Modify | 0.1183 | 0.1183 | 0.1183 | 0.0 | 0.19 Other | | 0.01049 | | | 0.02 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: 277944 ave 277944 max 277944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277944 Ave neighs/atom = 69.486 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 -13094.78 -13094.78 -13266.554 -13266.554 332.30904 332.30904 67471.76 67471.76 218.31243 218.31243 3000 -13081.147 -13081.147 -13252.397 -13252.397 331.29504 331.29504 67556.434 67556.434 222.99502 222.99502 Loop time of 61.2937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.026 hours/ns, 16.315 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 | 61.143 | 61.143 | 61.143 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021789 | 0.021789 | 0.021789 | 0.0 | 0.04 Output | 7.1033e-05 | 7.1033e-05 | 7.1033e-05 | 0.0 | 0.00 Modify | 0.11801 | 0.11801 | 0.11801 | 0.0 | 0.19 Other | | 0.01041 | | | 0.02 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: 280600 ave 280600 max 280600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280600 Ave neighs/atom = 70.15 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 -13081.147 -13081.147 -13252.397 -13252.397 331.29504 331.29504 67556.434 67556.434 222.99502 222.99502 4000 -13091.546 -13091.546 -13261.599 -13261.599 328.97885 328.97885 67536.983 67536.983 -234.21554 -234.21554 Loop time of 60.845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.420 ns/day, 16.901 hours/ns, 16.435 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 | 60.695 | 60.695 | 60.695 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021649 | 0.021649 | 0.021649 | 0.0 | 0.04 Output | 7.2506e-05 | 7.2506e-05 | 7.2506e-05 | 0.0 | 0.00 Modify | 0.11773 | 0.11773 | 0.11773 | 0.0 | 0.19 Other | | 0.01039 | | | 0.02 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: 279128 ave 279128 max 279128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279128 Ave neighs/atom = 69.782 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 -13091.546 -13091.546 -13261.599 -13261.599 328.97885 328.97885 67536.983 67536.983 -234.21554 -234.21554 5000 -13085.409 -13085.409 -13259.522 -13259.522 336.83332 336.83332 67526.848 67526.848 43.342808 43.342808 Loop time of 61.0203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.950 hours/ns, 16.388 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 | 60.87 | 60.87 | 60.87 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021585 | 0.021585 | 0.021585 | 0.0 | 0.04 Output | 4.7549e-05 | 4.7549e-05 | 4.7549e-05 | 0.0 | 0.00 Modify | 0.11785 | 0.11785 | 0.11785 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 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: 279716 ave 279716 max 279716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279716 Ave neighs/atom = 69.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.07676435299, Press = -155.577778647752 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13085.409 -13085.409 -13259.522 -13259.522 336.83332 336.83332 67526.848 67526.848 43.342808 43.342808 6000 -13087.077 -13087.077 -13259.932 -13259.932 334.40005 334.40005 67566.148 67566.148 -412.00228 -412.00228 Loop time of 60.9727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.937 hours/ns, 16.401 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 | 60.819 | 60.819 | 60.819 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021748 | 0.021748 | 0.021748 | 0.0 | 0.04 Output | 4.8992e-05 | 4.8992e-05 | 4.8992e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.20 Other | | 0.01037 | | | 0.02 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: 279662 ave 279662 max 279662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279662 Ave neighs/atom = 69.9155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.721096282503, Press = 14.8609624886296 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13087.077 -13087.077 -13259.932 -13259.932 334.40005 334.40005 67566.148 67566.148 -412.00228 -412.00228 7000 -13088.301 -13088.301 -13260.149 -13260.149 332.4528 332.4528 67451.204 67451.204 832.23765 832.23765 Loop time of 60.9419 on 1 procs fofor 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.013 hours/ns, 16.327 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 | 61.093 | 61.093 | 61.093 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021866 | 0.021866 | 0.021866 | 0.0 | 0.04 Output | 4.6358e-05 | 4.6358e-05 | 4.6358e-05 | 0.0 | 0.00 Modify | 0.12165 | 0.12165 | 0.12165 | 0.0 | 0.20 Other | | 0.01047 | | | 0.02 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: 283854 ave 283854 max 283854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283854 Ave neighs/atom = 70.9635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.171027959684, Press = 28.7074532696939 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13154.266 -13154.266 -13293.225 -13293.225 268.82541 268.82541 67252.681 67252.681 169.47177 169.47177 8000 -13151.419 -13151.419 -13294.205 -13294.205 276.22776 276.22776 67297.324 67297.324 -306.63877 -306.63877 Loop time of 61.1058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.974 hours/ns, 16.365 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 | 60.952 | 60.952 | 60.952 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 0.04 Output | 4.6297e-05 | 4.6297e-05 | 4.6297e-05 | 0.0 | 0.00 Modify | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.20 Other | | 0.01049 | | | 0.02 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: 283554 ave 283554 max 283554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283554 Ave neighs/atom = 70.8885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.959350251593, Press = 13.6467416232699 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13151.419 -13151.419 -13294.205 -13294.205 276.22776 276.22776 67297.324 67297.324 -306.63877 -306.63877 9000 -13151.999 -13151.999 -13294.851 -13294.851 276.35697 276.35697 67292.031 67292.031 -260.2849 -260.2849 Loop time of 61.2173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.005 hours/ns, 16.335 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 | 61.063 | 61.063 | 61.063 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021784 | 0.021784 | 0.021784 | 0.0 | 0.04 Output | 5.0375e-05 | 5.0375e-05 | 5.0375e-05 | 0.0 | 0.00 Modify | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.20 Other | | 0.01054 | | | 0.02 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: 283814 ave 283814 max 283814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283814 Ave neighs/atom = 70.9535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857123446014, Press = 7.58949512413874 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13151.999 -13151.999 -13294.851 -13294.851 276.35697 276.35697 67292.031 67292.031 -260.2849 -260.2849 10000 -13156.958 -13156.958 -13295.09 -13295.09 267.22667 267.22667 67262.272 67262.272 -21.706269 -21.706269 Loop time of 61.3104 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.031 hours/ns, 16.310 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 | 61.157 | 61.157 | 61.157 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02154 | 0.02154 | 0.02154 | 0.0 | 0.04 Output | 4.4404e-05 | 4.4404e-05 | 4.4404e-05 | 0.0 | 0.00 Modify | 0.12175 | 0.12175 | 0.12175 | 0.0 | 0.20 Other | | 0.01049 | | | 0.02 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: 283788 ave 283788 max 283788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283788 Ave neighs/atom = 70.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874009522496, Press = 2.23787795795793 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13156.958 -13156.958 -13295.09 -13295.09 267.22667 267.22667 67262.272 67262.272 -21.706269 -21.706269 11000 -13156.054 -13156.054 -13296.002 -13296.002 270.73908 270.73908 67271.302 67271.302 -219.37299 -219.37299 Loop time of 61.3407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.039 hours/ns, 16.302 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 | 61.187 | 61.187 | 61.187 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021541 | 0.021541 | 0.021541 | 0.0 | 0.04 Output | 4.6327e-05 | 4.6327e-05 | 4.6327e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.20 Other | | 0.01046 | | | 0.02 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: 283888 ave 283888 max 283888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283888 Ave neighs/atom = 70.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.776550053376, Press = 1.4521546119427 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13156.054 -13156.054 -13296.002 -13296.002 270.73908 270.73908 67271.302 67271.302 -219.37299 -219.37299 12000 -13151.121 -13151.121 -13292.622 -13292.622 273.7426 273.7426 67323.261 67323.261 -463.74219 -463.74219 Loop time of 61.1951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.999 hours/ns, 16.341 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 | 61.042 | 61.042 | 61.042 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021402 | 0.021402 | 0.021402 | 0.0 | 0.03 Output | 5.29e-05 | 5.29e-05 | 5.29e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.20 Other | | 0.01046 | | | 0.02 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: 283870 ave 283870 max 283870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283870 Ave neighs/atom = 70.9675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814248436367, Press = -0.13584349718969 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13151.121 -13151.121 -13292.622 -13292.622 273.7426 273.7426 67323.261 67323.261 -463.74219 -463.74219 13000 -13157.322 -13157.322 -13296.816 -13296.816 269.86073 269.86073 67296.851 67296.851 -537.67722 -537.67722 Loop time of 61.1012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.973 hours/ns, 16.366 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 | 60.948 | 60.948 | 60.948 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021568 | 0.021568 | 0.021568 | 0.0 | 0.04 Output | 4.8912e-05 | 4.8912e-05 | 4.8912e-05 | 0.0 | 0.00 Modify | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.20 Other | | 0.01047 | | | 0.02 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: 283396 ave 283396 max 283396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283396 Ave neighs/atom = 70.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.671444611633, Press = -1.03962480446437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13157.322 -13157.322 -13296.816 -13296.816 269.86073 269.86073 67296.851 67296.851 -537.67722 -537.67722 14000 -13153.13 -13153.13 -13293.482 -13293.482 271.52121 271.52121 67300.352 67300.352 -353.05275 -353.05275 Loop time of 61.0984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.972 hours/ns, 16.367 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 | 60.945 | 60.945 | 60.945 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021434 | 0.021434 | 0.021434 | 0.0 | 0.04 Output | 4.6026e-05 | 4.6026e-05 | 4.6026e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.20 Other | | 0.01046 | | | 0.02 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: 283848 ave 283848 max 283848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283848 Ave neighs/atom = 70.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.686497533306, Press = -2.73419034628403 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13153.13 -13153.13 -13293.482 -13293.482 271.52121 271.52121 67300.352 67300.352 -353.05275 -353.05275 15000 -13150.424 -13150.424 -13291.365 -13291.365 272.66144 272.66144 67280.649 67280.649 27.835759 27.835759 Loop time of 61.131 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.981 hours/ns, 16.358 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 | 60.978 | 60.978 | 60.978 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02145 | 0.02145 | 0.02145 | 0.0 | 0.04 Output | 4.5185e-05 | 4.5185e-05 | 4.5185e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.20 Other | | 0.01044 | | | 0.02 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: 283462 ave 283462 max 283462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283462 Ave neighs/atom = 70.8655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.674760702507, Press = -1.96943842000921 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13150.424 -13150.424 -13291.365 -13291.365 272.66144 272.66144 67280.649 67280.649 27.835759 27.835759 16000 -13152.074 -13152.074 -13292.312 -13292.312 271.2992 271.2992 67270.297 67270.297 86.010126 86.010126 Loop time of 61.1767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.994 hours/ns, 16.346 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.023 | 61.023 | 61.023 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021484 | 0.021484 | 0.021484 | 0.0 | 0.04 Output | 4.6076e-05 | 4.6076e-05 | 4.6076e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.20 Other | | 0.01048 | | | 0.02 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: 283442 ave 283442 max 283442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283442 Ave neighs/atom = 70.8605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.783235647718, Press = -0.234193937940502 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13152.074 -13152.074 -13292.312 -13292.312 271.2992 271.2992 67270.297 67270.297 86.010126 86.010126 17000 -13160.907 -13160.907 -13298.495 -13298.495 266.17329 266.17329 67221.982 67221.982 191.19441 191.19441 Loop time of 61.2107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 17.003 hours/ns, 16.337 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 | 61.057 | 61.057 | 61.057 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02142 | 0.02142 | 0.02142 | 0.0 | 0.03 Output | 4.4994e-05 | 4.4994e-05 | 4.4994e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.20 Other | | 0.0105 | | | 0.02 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: 283560 ave 283560 max 283560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283560 Ave neighs/atom = 70.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.729653068115, Press = -0.245119920970751 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13160.907 -13160.907 -13298.495 -13298.495 266.17329 266.17329 67221.982 67221.982 191.19441 191.19441 18000 -13151.315 -13151.315 -13293.506 -13293.506 275.07811 275.07811 67240.085 67240.085 439.24239 439.24239 Loop time of 61.2398 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.011 hours/ns, 16.329 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 | 61.086 | 61.086 | 61.086 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021433 | 0.021433 | 0.021433 | 0.0 | 0.03 Output | 4.8411e-05 | 4.8411e-05 | 4.8411e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.20 Other | | 0.01049 | | | 0.02 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: 284534 ave 284534 max 284534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284534 Ave neighs/atom = 71.1335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.630087472826, Press = -0.648890295193552 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13151.315 -13151.315 -13293.506 -13293.506 275.07811 275.07811 67240.085 67240.085 439.24239 439.24239 19000 -13153.673 -13153.673 -13293.152 -13293.152 269.83214 269.83214 67193.283 67193.283 981.11814 981.11814 Loop time of 61.2722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.020 hours/ns, 16.321 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 | 61.119 | 61.119 | 61.119 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021602 | 0.021602 | 0.021602 | 0.0 | 0.04 Output | 4.5866e-05 | 4.5866e-05 | 4.5866e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.20 Other | | 0.01052 | | | 0.02 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: 284138 ave 284138 max 284138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284138 Ave neighs/atom = 71.0345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.670901814581, Press = -0.35880983127792 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13153.673 -13153.673 -13293.152 -13293.152 269.83214 269.83214 67193.283 67193.283 981.11814 981.11814 20000 -13148.85 -13148.85 -13288.566 -13288.566 270.29019 270.29019 67179.976 67179.976 1420.035 1420.035 Loop time of 61.1527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.987 hours/ns, 16.353 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 | 60.999 | 60.999 | 60.999 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021415 | 0.021415 | 0.021415 | 0.0 | 0.04 Output | 4.5275e-05 | 4.5275e-05 | 4.5275e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.20 Other | | 0.01049 | | | 0.02 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: 284348 ave 284348 max 284348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284348 Ave neighs/atom = 71.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.68650657827, Press = 0.439698492075115 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13148.85 -13148.85 -13288.566 -13288.566 270.29019 270.29019 67179.976 67179.976 1420.035 1420.035 21000 -13153.907 -13153.907 -13294.485 -13294.485 271.9571 271.9571 67154.276 67154.276 1285.5785 1285.5785 Loop time of 61.2053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 17.001 hours/ns, 16.338 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 | 61.052 | 61.052 | 61.052 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021457 | 0.021457 | 0.021457 | 0.0 | 0.04 Output | 4.4774e-05 | 4.4774e-05 | 4.4774e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.20 Other | | 0.01049 | | | 0.02 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: 284210 ave 284210 max 284210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284210 Ave neighs/atom = 71.0525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.767099488383, Press = 1.23750915164971 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13153.907 -13153.907 -13294.485 -13294.485 271.9571 271.9571 67154.276 67154.276 1285.5785 1285.5785 22000 -13153.577 -13153.577 -13294.313 -13294.313 272.26337 272.26337 67213.577 67213.577 627.39432 627.39432 Loop time of 61.1907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.997 hours/ns, 16.342 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 | 61.037 | 61.037 | 61.037 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021481 | 0.021481 | 0.021481 | 0.0 | 0.04 Output | 4.5365e-05 | 4.5365e-05 | 4.5365e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.20 Other | | 0.01052 | | | 0.02 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: 284720 ave 284720 max 284720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284720 Ave neighs/atom = 71.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.793409002302, Press = 0.987589436831992 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13153.577 -13153.577 -13294.313 -13294.313 272.26337 272.26337 67213.577 67213.577 627.39432 627.39432 23000 -13152.527 -13152.527 -13293.388 -13293.388 272.50584 272.50584 67245.795 67245.795 315.47228 315.47228 Loop time of 61.1539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.987 hours/ns, 16.352 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 | 61 | 61 | 61 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021392 | 0.021392 | 0.021392 | 0.0 | 0.03 Output | 4.5866e-05 | 4.5866e-05 | 4.5866e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.20 Other | | 0.0105 | | | 0.02 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: 284406 ave 284406 max 284406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284406 Ave neighs/atom = 71.1015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.780364300864, Press = 1.29057408604768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13152.527 -13152.527 -13293.388 -13293.388 272.50584 272.50584 67245.795 67245.795 315.47228 315.47228 24000 -13153.833 -13153.833 -13294.758 -13294.758 272.63053 272.63053 67263.73 67263.73 6.2045641 6.2045641 Loop time of 61.0267 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.952 hours/ns, 16.386 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 | 60.873 | 60.873 | 60.873 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021377 | 0.021377 | 0.021377 | 0.0 | 0.04 Output | 4.6408e-05 | 4.6408e-05 | 4.6408e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.20 Other | | 0.01048 | | | 0.02 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: 283926 ave 283926 max 283926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283926 Ave neighs/atom = 70.9815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774371864256, Press = 1.09479817869295 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13153.833 -13153.833 -13294.758 -13294.758 272.63053 272.63053 67263.73 67263.73 6.2045641 6.2045641 25000 -13151.71 -13151.71 -13293.249 -13293.249 273.81569 273.81569 67301.262 67301.262 -364.50406 -364.50406 Loop time of 61.0843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.968 hours/ns, 16.371 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 | 60.931 | 60.931 | 60.931 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02149 | 0.02149 | 0.02149 | 0.0 | 0.04 Output | 4.6047e-05 | 4.6047e-05 | 4.6047e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.20 Other | | 0.01047 | | | 0.02 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: 283746 ave 283746 max 283746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283746 Ave neighs/atom = 70.9365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.692364130808, Press = 0.675177005414569 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13151.71 -13151.71 -13293.249 -13293.249 273.81569 273.81569 67301.262 67301.262 -364.50406 -364.50406 26000 -13152.303 -13152.303 -13293.031 -13293.031 272.24893 272.24893 67307.475 67307.475 -393.94655 -393.94655 Loop time of 61.0808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.967 hours/ns, 16.372 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 | 60.928 | 60.928 | 60.928 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021373 | 0.021373 | 0.021373 | 0.0 | 0.03 Output | 4.4654e-05 | 4.4654e-05 | 4.4654e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.20 Other | | 0.01049 | | | 0.02 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: 283510 ave 283510 max 283510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283510 Ave neighs/atom = 70.8775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.763737191519, Press = 0.475195906549772 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13152.303 -13152.303 -13293.031 -13293.031 272.24893 272.24893 67307.475 67307.475 -393.94655 -393.94655 27000 -13158.916 -13158.916 -13297.292 -13297.292 267.69875 267.69875 67288.923 67288.923 -493.55766 -493.55766 Loop time of 61.2039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 17.001 hours/ns, 16.339 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 | 61.051 | 61.051 | 61.051 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02135 | 0.02135 | 0.02135 | 0.0 | 0.03 Output | 4.4414e-05 | 4.4414e-05 | 4.4414e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.20 Other | | 0.01044 | | | 0.02 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: 283550 ave 283550 max 283550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283550 Ave neighs/atom = 70.8875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.697694084097, Press = -0.0775935584107258 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13158.916 -13158.916 -13297.292 -13297.292 267.69875 267.69875 67288.923 67288.923 -493.55766 -493.55766 28000 -13150.872 -13150.872 -13292.541 -13292.541 274.06971 274.06971 67278.442 67278.442 -37.432786 -37.432786 Loop time of 61.0896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.969 hours/ns, 16.369 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 | 60.936 | 60.936 | 60.936 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021447 | 0.021447 | 0.021447 | 0.0 | 0.04 Output | 4.5436e-05 | 4.5436e-05 | 4.5436e-05 | 0.0 | 0.00 Modify | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.20 Other | | 0.01049 | | | 0.02 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: 283902 ave 283902 max 283902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283902 Ave neighs/atom = 70.9755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.688220492681, Press = -1.03527866955931 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13150.872 -13150.872 -13292.541 -13292.541 274.06971 274.06971 67278.442 67278.442 -37.432786 -37.432786 29000 -13150.893 -13150.893 -13292.71 -13292.71 274.35445 274.35445 67240.186 67240.186 416.74051 416.74051 Loop time of 61.1543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.987 hours/ns, 16.352 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 | 61.001 | 61.001 | 61.001 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021467 | 0.021467 | 0.021467 | 0.0 | 0.04 Output | 4.8642e-05 | 4.8642e-05 | 4.8642e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.20 Other | | 0.01046 | | | 0.02 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: 283462 ave 283462 max 283462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283462 Ave neighs/atom = 70.8655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.725243908202, Press = -1.23707057946741 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13150.893 -13150.893 -13292.71 -13292.71 274.35445 274.35445 67240.186 67240.186 416.74051 416.74051 30000 -13157.491 -13157.491 -13298.586 -13298.586 272.95685 272.95685 67190.733 67190.733 568.45183 568.45183 Loop time of 61.1777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.994 hours/ns, 16.346 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.024 | 61.024 | 61.024 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02139 | 0.02139 | 0.02139 | 0.0 | 0.03 Output | 4.5496e-05 | 4.5496e-05 | 4.5496e-05 | 0.0 | 0.00 Modify | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.20 Other | | 0.01047 | | | 0.02 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: 283898 ave 283898 max 283898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283898 Ave neighs/atom = 70.9745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.702379733112, Press = -0.415876930234379 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -13157.491 -13157.491 -13298.586 -13298.586 272.95685 272.95685 67190.733 67190.733 568.45183 568.45183 31000 -13152.547 -13152.547 -13292.699 -13292.699 271.13331 271.13331 67247.086 67247.086 281.93135 281.93135 Loop time of 61.1812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.995 hours/ns, 16.345 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 | 61.028 | 61.028 | 61.028 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021403 | 0.021403 | 0.021403 | 0.0 | 0.03 Output | 5.0475e-05 | 5.0475e-05 | 5.0475e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.20 Other | | 0.01047 | | | 0.02 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: 284694 ave 284694 max 284694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284694 Ave neighs/atom = 71.1735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.67766388091, Press = 0.168467665436606 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 31000 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 31000 -13152.547 -13152.547 -13292.699 -13292.699 271.13331 271.13331 67247.086 67247.086 281.93135 281.93135 32000 -13148.65 -13148.65 -13290.81 -13290.81 275.01797 275.01797 67260.648 67260.648 335.22861 335.22861 Loop time of 61.1306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.981 hours/ns, 16.358 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 | 60.977 | 60.977 | 60.977 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 0.04 Output | 5.2358e-05 | 5.2358e-05 | 5.2358e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.20 Other | | 0.01044 | | | 0.02 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: 283920 ave 283920 max 283920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283920 Ave neighs/atom = 70.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.715329402698, Press = 0.184667713120844 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 32000 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 32000 -13148.65 -13148.65 -13290.81 -13290.81 275.01797 275.01797 67260.648 67260.648 335.22861 335.22861 33000 -13154.849 -13154.849 -13294.597 -13294.597 270.35243 270.35243 67238.154 67238.154 318.54313 318.54313 Loop time of 61.1087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.975 hours/ns, 16.364 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 | 60.956 | 60.956 | 60.956 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021395 | 0.021395 | 0.021395 | 0.0 | 0.04 Output | 4.5415e-05 | 4.5415e-05 | 4.5415e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.20 Other | | 0.01046 | | | 0.02 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: 283566 ave 283566 max 283566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283566 Ave neighs/atom = 70.8915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.782341733441, Press = 0.487668673560894 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 33000 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 33000 -13154.849 -13154.849 -13294.597 -13294.597 270.35243 270.35243 67238.154 67238.154 318.54313 318.54313 34000 -13148.978 -13148.978 -13292.992 -13292.992 278.60539 278.60539 67215.639 67215.639 714.92168 714.92168 Loop time of 61.1502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.986 hours/ns, 16.353 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 | 60.997 | 60.997 | 60.997 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021324 | 0.021324 | 0.021324 | 0.0 | 0.03 Output | 5.1978e-05 | 5.1978e-05 | 5.1978e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.20 Other | | 0.01046 | | | 0.02 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: 284048 ave 284048 max 284048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284048 Ave neighs/atom = 71.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.757794888408, Press = 0.981169651483455 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 34000 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 34000 -13148.978 -13148.978 -13292.992 -13292.992 278.60539 278.60539 67215.639 67215.639 714.92168 714.92168 35000 -13155.223 -13155.223 -13293.716 -13293.716 267.92404 267.92404 67183.202 67183.202 997.20368 997.20368 Loop time of 61.0781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.966 hours/ns, 16.372 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 | 60.925 | 60.925 | 60.925 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021349 | 0.021349 | 0.021349 | 0.0 | 0.03 Output | 4.4203e-05 | 4.4203e-05 | 4.4203e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.20 Other | | 0.0105 | | | 0.02 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: 283932 ave 283932 max 283932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283932 Ave neighs/atom = 70.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.749253913056, Press = 1.15363097593142 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 35000 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 35000 -13155.223 -13155.223 -13293.716 -13293.716 267.92404 267.92404 67183.202 67183.202 997.20368 997.20368 36000 -13149.187 -13149.187 -13292.231 -13292.231 276.7284 276.7284 67235.355 67235.355 568.77152 568.77152 Loop time of 61.1916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.998 hours/ns, 16.342 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 | 61.039 | 61.039 | 61.039 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021342 | 0.021342 | 0.021342 | 0.0 | 0.03 Output | 4.6247e-05 | 4.6247e-05 | 4.6247e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.20 Other | | 0.01044 | | | 0.02 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: 284544 ave 284544 max 284544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284544 Ave neighs/atom = 71.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774215288952, Press = 1.13129348683851 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 36000 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 36000 -13149.187 -13149.187 -13292.231 -13292.231 276.7284 276.7284 67235.355 67235.355 568.77152 568.77152 37000 -13155.136 -13155.136 -13295.927 -13295.927 272.37076 272.37076 67238.307 67238.307 186.85353 186.85353 Loop time of 61.1668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.991 hours/ns, 16.349 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 | 61.014 | 61.014 | 61.014 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02138 | 0.02138 | 0.02138 | 0.0 | 0.03 Output | 5.0215e-05 | 5.0215e-05 | 5.0215e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.20 Other | | 0.01047 | | | 0.02 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: 283890 ave 283890 max 283890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283890 Ave neighs/atom = 70.9725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.772192594685, Press = 1.08884378835225 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 37000 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 37000 -13155.136 -13155.136 -13295.927 -13295.927 272.37076 272.37076 67238.307 67238.307 186.85353 186.85353 38000 -13151.363 -13151.363 -13291.119 -13291.119 270.36782 270.36782 67275.635 67275.635 139.41854 139.41854 Loop time of 61.1496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.986 hours/ns, 16.353 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 | 60.996 | 60.996 | 60.996 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021408 | 0.021408 | 0.021408 | 0.0 | 0.04 Output | 0.00011477 | 0.00011477 | 0.00011477 | 0.0 | 0.00 Modify | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.20 Other | | 0.0105 | | | 0.02 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: 283942 ave 283942 max 283942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283942 Ave neighs/atom = 70.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.780423142828, Press = 0.673575176620682 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 38000 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 38000 -13151.363 -13151.363 -13291.119 -13291.119 270.36782 270.36782 67275.635 67275.635 139.41854 139.41854 39000 -13153.681 -13153.681 -13295.194 -13295.194 273.76678 273.76678 67267.464 67267.464 -72.609275 -72.609275 Loop time of 61.1527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.987 hours/ns, 16.353 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 | 60.999 | 60.999 | 60.999 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.04 Output | 4.5836e-05 | 4.5836e-05 | 4.5836e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.20 Other | | 0.01049 | | | 0.02 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: 283450 ave 283450 max 283450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283450 Ave neighs/atom = 70.8625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.800712157478, Press = 0.277925682461486 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 39000 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 39000 -13153.681 -13153.681 -13295.194 -13295.194 273.76678 273.76678 67267.464 67267.464 -72.609275 -72.609275 40000 -13148.499 -13148.499 -13292.147 -13292.147 277.89562 277.89562 67287.885 67287.885 -79.603416 -79.603416 Loop time of 61.1773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.994 hours/ns, 16.346 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.024 | 61.024 | 61.024 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 0.03 Output | 4.4714e-05 | 4.4714e-05 | 4.4714e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.20 Other | | 0.01047 | | | 0.02 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: 283998 ave 283998 max 283998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283998 Ave neighs/atom = 70.9995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.80988610295, Press = 0.267484813019121 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 40000 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 40000 -13148.499 -13148.499 -13292.147 -13292.147 277.89562 277.89562 67287.885 67287.885 -79.603416 -79.603416 41000 -13155.963 -13155.963 -13296.464 -13296.464 271.80871 271.80871 67237.571 67237.571 151.2839 151.2839 Loop time of 61.0111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.948 hours/ns, 16.390 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 | 60.858 | 60.858 | 60.858 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021439 | 0.021439 | 0.021439 | 0.0 | 0.04 Output | 4.4533e-05 | 4.4533e-05 | 4.4533e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.20 Other | | 0.01049 | | | 0.02 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: 283304 ave 283304 max 283304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283304 Ave neighs/atom = 70.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786178425197, Press = 0.189340330005489 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 41000 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 41000 -13155.963 -13155.963 -13296.464 -13296.464 271.80871 271.80871 67237.571 67237.571 151.2839 151.2839 42000 -13149.339 -13149.339 -13294.219 -13294.219 280.28008 280.28008 67220.074 67220.074 615.62665 615.62665 Loop time of 61.1145 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.976 hours/ns, 16.363 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 | 60.961 | 60.961 | 60.961 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021451 | 0.021451 | 0.021451 | 0.0 | 0.04 Output | 4.767e-05 | 4.767e-05 | 4.767e-05 | 0.0 | 0.00 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.20 Other | | 0.01049 | | | 0.02 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: 284206 ave 284206 max 284206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284206 Ave neighs/atom = 71.0515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.771970359488, Press = 0.0661438358678483 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 42000 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 42000 -13149.339 -13149.339 -13294.219 -13294.219 280.28008 280.28008 67220.074 67220.074 615.62665 615.62665 43000 -13153.258 -13153.258 -13293.906 -13293.906 272.09206 272.09206 67186.579 67186.579 932.30422 932.30422 Loop time of 61.0523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.959 hours/ns, 16.379 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 | 60.899 | 60.899 | 60.899 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02138 | 0.02138 | 0.02138 | 0.0 | 0.04 Output | 4.3963e-05 | 4.3963e-05 | 4.3963e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.20 Other | | 0.01044 | | | 0.02 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: 284116 ave 284116 max 284116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284116 Ave neighs/atom = 71.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.806362181636, Press = 0.171212490132192 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 43000 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 43000 -13153.258 -13153.258 -13293.906 -13293.906 272.09206 272.09206 67186.579 67186.579 932.30422 932.30422 44000 -13149.2 -13149.2 -13294.472 -13294.472 281.0375 281.0375 67180.814 67180.814 998.54138 998.54138 Loop time of 61.01 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.947 hours/ns, 16.391 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 | 60.857 | 60.857 | 60.857 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021375 | 0.021375 | 0.021375 | 0.0 | 0.04 Output | 4.7138e-05 | 4.7138e-05 | 4.7138e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.20 Other | | 0.01045 | | | 0.02 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: 284324 ave 284324 max 284324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284324 Ave neighs/atom = 71.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.813336896066, Press = 0.72888927877184 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 44000 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 44000 -13149.2 -13149.2 -13294.472 -13294.472 281.0375 281.0375 67180.814 67180.814 998.54138 998.54138 45000 -13152.205 -13152.205 -13293.921 -13293.921 274.15816 274.15816 67190.463 67190.463 891.51149 891.51149 Loop time of 61.0704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.964 hours/ns, 16.375 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 | 60.917 | 60.917 | 60.917 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 0.04 Output | 4.4644e-05 | 4.4644e-05 | 4.4644e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.20 Other | | 0.01044 | | | 0.02 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: 284376 ave 284376 max 284376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284376 Ave neighs/atom = 71.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858280049592, Press = 0.721179238061232 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 45000 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 45000 -13152.205 -13152.205 -13293.921 -13293.921 274.15816 274.15816 67190.463 67190.463 891.51149 891.51149 46000 -13149.419 -13149.419 -13291.335 -13291.335 274.54482 274.54482 67270.525 67270.525 229.4052 229.4052 Loop time of 61.106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.974 hours/ns, 16.365 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 | 60.953 | 60.953 | 60.953 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021478 | 0.021478 | 0.021478 | 0.0 | 0.04 Output | 3.8152e-05 | 3.8152e-05 | 3.8152e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.20 Other | | 0.01046 | | | 0.02 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: 284346 ave 284346 max 284346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284346 Ave neighs/atom = 71.0865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.859102633044, Press = 0.566742898956241 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 46000 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 46000 -13149.419 -13149.419 -13291.335 -13291.335 274.54482 274.54482 67270.525 67270.525 229.4052 229.4052 47000 -13150.877 -13150.877 -13292.5 -13292.5 273.979 273.979 67274.909 67274.909 49.835176 49.835176 Loop time of 61.1595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.989 hours/ns, 16.351 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 | 61.006 | 61.006 | 61.006 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 0.03 Output | 4.0867e-05 | 4.0867e-05 | 4.0867e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.20 Other | | 0.01047 | | | 0.02 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: 283714 ave 283714 max 283714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283714 Ave neighs/atom = 70.9285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.926398081179, Press = 0.47829056860378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 47000 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 47000 -13150.877 -13150.877 -13292.5 -13292.5 273.979 273.979 67274.909 67274.909 49.835176 49.835176 48000 -13155.336 -13155.336 -13295.708 -13295.708 271.55941 271.55941 67276.513 67276.513 -192.11522 -192.11522 Loop time of 61.1124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.976 hours/ns, 16.363 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 | 60.959 | 60.959 | 60.959 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021477 | 0.021477 | 0.021477 | 0.0 | 0.04 Output | 3.9304e-05 | 3.9304e-05 | 3.9304e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.20 Other | | 0.01045 | | | 0.02 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: 283798 ave 283798 max 283798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283798 Ave neighs/atom = 70.9495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921071399329, Press = 0.629754991275261 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 48000 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 48000 -13155.336 -13155.336 -13295.708 -13295.708 271.55941 271.55941 67276.513 67276.513 -192.11522 -192.11522 49000 -13146.342 -13146.342 -13290 -13290 277.91698 277.91698 67342.336 67342.336 -473.84758 -473.84758 Loop time of 61.0377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.955 hours/ns, 16.383 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 | 60.884 | 60.884 | 60.884 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021355 | 0.021355 | 0.021355 | 0.0 | 0.03 Output | 3.3813e-05 | 3.3813e-05 | 3.3813e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.20 Other | | 0.01046 | | | 0.02 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: 283566 ave 283566 max 283566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283566 Ave neighs/atom = 70.8915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932170639311, Press = 0.826783249953099 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 49000 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 49000 -13146.342 -13146.342 -13290 -13290 277.91698 277.91698 67342.336 67342.336 -473.84758 -473.84758 50000 -13154.913 -13154.913 -13296.318 -13296.318 273.55705 273.55705 67359.041 67359.041 -1141.9776 -1141.9776 Loop time of 61.1093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.975 hours/ns, 16.364 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 | 60.956 | 60.956 | 60.956 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021344 | 0.021344 | 0.021344 | 0.0 | 0.03 Output | 3.6118e-05 | 3.6118e-05 | 3.6118e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.20 Other | | 0.01042 | | | 0.02 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: 283052 ave 283052 max 283052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283052 Ave neighs/atom = 70.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.957973956108, Press = 1.02332918889548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 50000 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 50000 -13154.913 -13154.913 -13296.318 -13296.318 273.55705 273.55705 67359.041 67359.041 -1141.9776 -1141.9776 51000 -13148.484 -13148.484 -13294.441 -13294.441 282.36326 282.36326 67367.682 67367.682 -1043.5737 -1043.5737 Loop time of 61.0195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.950 hours/ns, 16.388 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 | 60.866 | 60.866 | 60.866 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021357 | 0.021357 | 0.021357 | 0.0 | 0.03 Output | 3.5808e-05 | 3.5808e-05 | 3.5808e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.20 Other | | 0.01045 | | | 0.02 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: 282782 ave 282782 max 282782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282782 Ave neighs/atom = 70.6955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.988651552625, Press = 0.301027799153267 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 ste : metal Current step : 51000 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 51000 -13086.924 -13086.924 -13260.052 -13260.052 334.92737 334.92737 67676.064 67676.064 -1561.0594 -1561.0594 52000 -13087.29 -13087.29 -13261.076 -13261.076 336.20002 336.20002 67435.461 67435.461 1040.2801 1040.2801 Loop time of 60.7633 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.879 hours/ns, 16.457 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 | 60.609 | 60.609 | 60.609 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02181 | 0.02181 | 0.02181 | 0.0 | 0.04 Output | 0.00013464 | 0.00013464 | 0.00013464 | 0.0 | 0.00 Modify | 0.12184 | 0.12184 | 0.12184 | 0.0 | 0.20 Other | | 0.01043 | | | 0.02 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: 278414 ave 278414 max 278414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278414 Ave neighs/atom = 69.6035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796635713722, Press = 0.0361695966875299 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 52000 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 52000 -13087.29 -13087.29 -13261.076 -13261.076 336.20002 336.20002 67435.461 67435.461 1040.2801 1040.2801 53000 -13087.784 -13087.784 -13258.084 -13258.084 329.45792 329.45792 67583.316 67583.316 -510.09251 -510.09251 Loop time of 61.15 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.986 hours/ns, 16.353 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 | 60.995 | 60.995 | 60.995 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.04 Output | 5.1728e-05 | 5.1728e-05 | 5.1728e-05 | 0.0 | 0.00 Modify | 0.12232 | 0.12232 | 0.12232 | 0.0 | 0.20 Other | | 0.01046 | | | 0.02 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: 280430 ave 280430 max 280430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280430 Ave neighs/atom = 70.1075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831332545778, Press = -0.00140804559959034 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 53000 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 53000 -13087.784 -13087.784 -13258.084 -13258.084 329.45792 329.45792 67583.316 67583.316 -510.09251 -510.09251 54000 -13087.014 -13087.014 -13256.331 -13256.331 327.5563 327.5563 67480.227 67480.227 758.38817 758.38817 Loop time of 61.2193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.005 hours/ns, 16.335 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 | 61.065 | 61.065 | 61.065 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.04 Output | 4.1378e-05 | 4.1378e-05 | 4.1378e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 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: 279300 ave 279300 max 279300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279300 Ave neighs/atom = 69.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850459977388, Press = 0.502949724811045 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 54000 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 54000 -13087.014 -13087.014 -13256.331 -13256.331 327.5563 327.5563 67480.227 67480.227 758.38817 758.38817 55000 -13082.059 -13082.059 -13258.671 -13258.671 341.66664 341.66664 67593.897 67593.897 -538.15149 -538.15149 Loop time of 61.2868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.024 hours/ns, 16.317 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 | 61.133 | 61.133 | 61.133 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021578 | 0.021578 | 0.021578 | 0.0 | 0.04 Output | 4.3972e-05 | 4.3972e-05 | 4.3972e-05 | 0.0 | 0.00 Modify | 0.12212 | 0.12212 | 0.12212 | 0.0 | 0.20 Other | | 0.01031 | | | 0.02 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: 279804 ave 279804 max 279804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279804 Ave neighs/atom = 69.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868033412935, Press = -0.35449835636113 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 55000 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 55000 -13082.059 -13082.059 -13258.671 -13258.671 341.66664 341.66664 67593.897 67593.897 -538.15149 -538.15149 56000 -13088.037 -13088.037 -13258.389 -13258.389 329.55784 329.55784 67511.751 67511.751 277.1863 277.1863 Loop time of 61.2146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.004 hours/ns, 16.336 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 | 61.06 | 61.06 | 61.06 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 0.04 Output | 4.4574e-05 | 4.4574e-05 | 4.4574e-05 | 0.0 | 0.00 Modify | 0.12212 | 0.12212 | 0.12212 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 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: 278974 ave 278974 max 278974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278974 Ave neighs/atom = 69.7435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913816966265, Press = 1.16457099743703 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 56000 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 56000 -13088.037 -13088.037 -13258.389 -13258.389 329.55784 329.55784 67511.751 67511.751 277.1863 277.1863 57000 -13083.007 -13083.007 -13258.826 -13258.826 340.13273 340.13273 67494.232 67494.232 493.15283 493.15283 Loop time of 61.2098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 17.003 hours/ns, 16.337 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 | 61.056 | 61.056 | 61.056 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021553 | 0.021553 | 0.021553 | 0.0 | 0.04 Output | 4.804e-05 | 4.804e-05 | 4.804e-05 | 0.0 | 0.00 Modify | 0.12204 | 0.12204 | 0.12204 | 0.0 | 0.20 Other | | 0.01028 | | | 0.02 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: 279392 ave 279392 max 279392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279392 Ave neighs/atom = 69.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930668732986, Press = -1.14913904768401 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 57000 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 57000 -13083.007 -13083.007 -13258.826 -13258.826 340.13273 340.13273 67494.232 67494.232 493.15283 493.15283 58000 -13089.53 -13089.53 -13260.262 -13260.262 330.29196 330.29196 67571.35 67571.35 -509.06977 -509.06977 Loop time of 61.3925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.053 hours/ns, 16.289 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 | 61.238 | 61.238 | 61.238 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021855 | 0.021855 | 0.021855 | 0.0 | 0.04 Output | 6.5944e-05 | 6.5944e-05 | 6.5944e-05 | 0.0 | 0.00 Modify | 0.1224 | 0.1224 | 0.1224 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 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: 279892 ave 279892 max 279892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279892 Ave neighs/atom = 69.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.974504600702, Press = 0.699416370599044 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 cutoftoff = 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 : 58000 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 58000 -13107.919 -13107.919 -13271.697 -13271.697 316.83893 316.83893 67417.124 67417.124 265.73104 265.73104 59000 -13106.068 -13106.068 -13267.715 -13267.715 312.71686 312.71686 67372.694 67372.694 1071.9146 1071.9146 Loop time of 60.8296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.420 ns/day, 16.897 hours/ns, 16.439 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 | 60.677 | 60.677 | 60.677 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.04 Output | 4.235e-05 | 4.235e-05 | 4.235e-05 | 0.0 | 0.00 Modify | 0.12108 | 0.12108 | 0.12108 | 0.0 | 0.20 Other | | 0.01033 | | | 0.02 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: 280996 ave 280996 max 280996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280996 Ave neighs/atom = 70.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91671463011, Press = -0.824661176724652 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 59000 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 59000 -13106.068 -13106.068 -13267.715 -13267.715 312.71686 312.71686 67372.694 67372.694 1071.9146 1071.9146 60000 -13110.641 -13110.641 -13270.199 -13270.199 308.67638 308.67638 67522.172 67522.172 -847.7536 -847.7536 Loop time of 60.8048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.890 hours/ns, 16.446 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 | 60.652 | 60.652 | 60.652 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021528 | 0.021528 | 0.021528 | 0.0 | 0.04 Output | 4.6076e-05 | 4.6076e-05 | 4.6076e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.20 Other | | 0.0103 | | | 0.02 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: 281408 ave 281408 max 281408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281408 Ave neighs/atom = 70.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944992966359, Press = -0.492692506943852 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 60000 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 60000 -13110.641 -13110.641 -13270.199 -13270.199 308.67638 308.67638 67522.172 67522.172 -847.7536 -847.7536 61000 -13112.083 -13112.083 -13272.731 -13272.731 310.78481 310.78481 67447.937 67447.937 -204.29722 -204.29722 Loop time of 60.8188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.894 hours/ns, 16.442 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 | 60.666 | 60.666 | 60.666 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02161 | 0.02161 | 0.02161 | 0.0 | 0.04 Output | 4.1659e-05 | 4.1659e-05 | 4.1659e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 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: 280282 ave 280282 max 280282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280282 Ave neighs/atom = 70.0705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969097820589, Press = 0.237167818829462 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 61000 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 61000 -13112.083 -13112.083 -13272.731 -13272.731 310.78481 310.78481 67447.937 67447.937 -204.29722 -204.29722 62000 -13107.331 -13107.331 -13270.235 -13270.235 315.14843 315.14843 67405.382 67405.382 536.06751 536.06751 Loop time of 60.8297 on 1 procs for 1000 steps with 4000 atoms Performance: 1.420 ns/day, 16.897 hours/ns, 16.439 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 | 60.677 | 60.677 | 60.677 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021531 | 0.021531 | 0.021531 | 0.0 | 0.04 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 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: 280974 ave 280974 max 280974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280974 Ave neighs/atom = 70.2435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942589582824, Press = -0.197766020739973 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 62000 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 62000 -13107.331 -13107.331 -13270.235 -13270.235 315.14843 315.14843 67405.382 67405.382 536.06751 536.06751 63000 -13110.757 -13110.757 -13273.319 -13273.319 314.48863 314.48863 67464.382 67464.382 -438.57743 -438.57743 Loop time of 60.8846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.912 hours/ns, 16.425 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 | 60.732 | 60.732 | 60.732 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021493 | 0.021493 | 0.021493 | 0.0 | 0.04 Output | 4.0666e-05 | 4.0666e-05 | 4.0666e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.20 Other | | 0.0103 | | | 0.02 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: 281182 ave 281182 max 281182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281182 Ave neighs/atom = 70.2955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94076439823, Press = -0.373449671196007 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 : 63000 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 63000 -13110.757 -13110.757 -13273.319 -13273.319 314.48863 314.48863 67464.382 67464.382 -438.57743 -438.57743 64000 -13105.404 -13105.404 -13269.712 -13269.712 317.86596 317.86596 67468.971 67468.971 -172.65678 -172.65678 Loop time of 60.7128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.865 hours/ns, 16.471 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 | 60.56 | 60.56 | 60.56 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021506 | 0.021506 | 0.021506 | 0.0 | 0.04 Output | 4.4704e-05 | 4.4704e-05 | 4.4704e-05 | 0.0 | 0.00 Modify | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.20 Other | | 0.01031 | | | 0.02 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: 280510 ave 280510 max 280510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280510 Ave neighs/atom = 70.1275 Neighbor list builds = 0 Dangerous builds = 0 67445.7186554443 LAMMPS calculation completed