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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0 0 0) to (36.133157 36.133157 36.133157) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.133157 36.133157 36.133157) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47175.6305927869 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_070797404269_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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47175.631 47175.631 3664.9745 3664.9745 1000 -13821.393 -13821.393 -13992.344 -13992.344 330.71659 330.71659 47854.849 47854.849 3371.9367 3371.9367 Loop time of 47.2762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.132 hours/ns, 21.152 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 | 47.124 | 47.124 | 47.124 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021938 | 0.021938 | 0.021938 | 0.0 | 0.05 Output | 0.00019421 | 0.00019421 | 0.00019421 | 0.0 | 0.00 Modify | 0.11882 | 0.11882 | 0.11882 | 0.0 | 0.25 Other | | 0.01095 | | | 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13821.393 -13821.393 -13992.344 -13992.344 330.71659 330.71659 47854.849 47854.849 3371.9367 3371.9367 2000 -13842.126 -13842.126 -13993.654 -13993.654 293.14202 293.14202 47944.929 47944.929 -1313.7657 -1313.7657 Loop time of 50.5526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.042 hours/ns, 19.781 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 | 50.402 | 50.402 | 50.402 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 0.04 Output | 8.6482e-05 | 8.6482e-05 | 8.6482e-05 | 0.0 | 0.00 Modify | 0.11779 | 0.11779 | 0.11779 | 0.0 | 0.23 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: 343696 ave 343696 max 343696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343696 Ave neighs/atom = 85.924 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13842.126 -13842.126 -13993.654 -13993.654 293.14202 293.14202 47944.929 47944.929 -1313.7657 -1313.7657 3000 -13828.807 -13828.807 -13992.528 -13992.528 316.72992 316.72992 47931.265 47931.265 -178.11255 -178.11255 Loop time of 50.5521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.042 hours/ns, 19.782 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 | 50.402 | 50.402 | 50.402 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021854 | 0.021854 | 0.021854 | 0.0 | 0.04 Output | 8.7374e-05 | 8.7374e-05 | 8.7374e-05 | 0.0 | 0.00 Modify | 0.11763 | 0.11763 | 0.11763 | 0.0 | 0.23 Other | | 0.01051 | | | 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: 343618 ave 343618 max 343618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343618 Ave neighs/atom = 85.9045 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13828.807 -13828.807 -13992.528 -13992.528 316.72992 316.72992 47931.265 47931.265 -178.11255 -178.11255 4000 -13841.831 -13841.831 -13999.235 -13999.235 304.50964 304.50964 47872.782 47872.782 1030.1584 1030.1584 Loop time of 50.6388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.066 hours/ns, 19.748 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 | 50.489 | 50.489 | 50.489 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021767 | 0.021767 | 0.021767 | 0.0 | 0.04 Output | 8.7194e-05 | 8.7194e-05 | 8.7194e-05 | 0.0 | 0.00 Modify | 0.11773 | 0.11773 | 0.11773 | 0.0 | 0.23 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: 343550 ave 343550 max 343550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343550 Ave neighs/atom = 85.8875 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13841.831 -13841.831 -13999.235 -13999.235 304.50964 304.50964 47872.782 47872.782 1030.1584 1030.1584 5000 -13828.059 -13828.059 -13994.18 -13994.18 321.37269 321.37269 47961.075 47961.075 -1984.9969 -1984.9969 Loop time of 50.6836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.705 ns/day, 14.079 hours/ns, 19.730 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 | 50.533 | 50.533 | 50.533 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.04 Output | 5.5424e-05 | 5.5424e-05 | 5.5424e-05 | 0.0 | 0.00 Modify | 0.11814 | 0.11814 | 0.11814 | 0.0 | 0.23 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: 343716 ave 343716 max 343716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343716 Ave neighs/atom = 85.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 320.894106896883, Press = 587.947295237588 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13828.059 -13828.059 -13994.18 -13994.18 321.37269 321.37269 47961.075 47961.075 -1984.9969 -1984.9969 6000 -13836.957 -13836.957 -13994.811 -13994.811 305.38062 305.38062 47895.833 47895.833 761.21469 761.21469 Loop time of 50.7472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.096 hours/ns, 19.706 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 | 50.593 | 50.593 | 50.593 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02192 | 0.02192 | 0.02192 | 0.0 | 0.04 Output | 6.2047e-05 | 6.2047e-05 | 6.2047e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.24 Other | | 0.01053 | | | 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: 343638 ave 343638 max 343638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343638 Ave neighs/atom = 85.9095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.252991861549, Press = 93.2200019896758 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13836.957 -13836.957 -13994.811 -13994.811 305.38062 305.38062 47895.833 47895.833 761.21469 761.21469 7000 -13832.801 -13832.801 -13997.749 -13997.749 319.10265 319.10265 47864.286 47864.286 1988.396 1988.396 Loop time of 50.7304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.092 hours/ns, 19.712 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 | 50.577 | 50.577 | 50.577 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021729 | 0.021729 | 0.021729 | 0.0 | 0.04 Output | 6.0714e-05 | 6.0714e-05 | 6.0714e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.24 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: 343754 ave 343754 max 343754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343754 Ave neighs/atom = 85.9385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.468386443854, Press = 21.2808892029848 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13832.801 -13832.801 -13997.749 -13997.749 319.10265 319.10265 47864.286 47864.286 1988.396 1988.396 8000 -13840.875 -13840.875 -13997.138 -13997.138 302.30161 302.30161 47903.952 47903.952 -3.8531757 -3.8531757 Loop time of 50.7283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.091 hours/ns, 19.713 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 | 50.574 | 50.574 | 50.574 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021795 | 0.021795 | 0.021795 | 0.0 | 0.04 Output | 4.7159e-05 | 4.7159e-05 | 4.7159e-05 | 0.0 | 0.00 Modify | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.24 Other | | 0.01055 | | | 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: 343688 ave 343688 max 343688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343688 Ave neighs/atom = 85.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.061670291527, Press = 21.13677765293 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13840.875 -13840.875 -13997.138 -13997.138 302.30161 302.30161 47903.952 47903.952 -3.8531757 -3.8531757 9000 -13832.463 -13832.463 -13995.044 -13995.044 314.5239 314.5239 47932.552 47932.552 -778.63175 -778.63175 Loop time of 50.7732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.104 hours/ns, 19.695 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 | 50.62 | 50.62 | 50.62 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.04 Output | 3.6068e-05 | 3.6068e-05 | 3.6068e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.24 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: 343658 ave 343658 max 343658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343658 Ave neighs/atom = 85.9145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.803553265971, Press = 17.1100393354088 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13832.463 -13832.463 -13995.044 -13995.044 314.5239 314.5239 47932.552 47932.552 -778.63175 -778.63175 10000 -13837.089 -13837.089 -13997.082 -13997.082 309.5183 309.5183 47896.853 47896.853 449.82153 449.82153 Loop time of 50.6753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.705 ns/day, 14.076 hours/ns, 19.733 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 | 50.521 | 50.521 | 50.521 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021885 | 0.021885 | 0.021885 | 0.0 | 0.04 Output | 6.2738e-05 | 6.2738e-05 | 6.2738e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.24 Other | | 0.01057 | | | 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: 343590 ave 343590 max 343590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343590 Ave neighs/atom = 85.8975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.097805442758, Press = 17.4131824083708 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13837.089 -13837.089 -13997.082 -13997.082 309.5183 309.5183 47896.853 47896.853 449.82153 449.82153 11000 -13830.133 -13830.133 -13992.57 -13992.57 314.24557 314.24557 47893.058 47893.058 1580.4832 1580.4832 Loop time of 50.6923 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.081 hours/ns, 19.727 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 | 50.538 | 50.538 | 50.538 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021937 | 0.021937 | 0.021937 | 0.0 | 0.04 Output | 6.2618e-05 | 6.2618e-05 | 6.2618e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.24 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: 343644 ave 343644 max 343644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343644 Ave neighs/atom = 85.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184032811784, Press = 11.4176860205806 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13830.133 -13830.133 -13992.57 -13992.57 314.24557 314.24557 47893.058 47893.058 1580.4832 1580.4832 12000 -13838.49 -13838.49 -13996.489 -13996.489 305.65912 305.65912 47953.912 47953.912 -2051.6741 -2051.6741 Loop time of 50.7714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.103 hours/ns, 19.696 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 | 50.618 | 50.618 | 50.618 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021768 | 0.021768 | 0.021768 | 0.0 | 0.04 Output | 6.2137e-05 | 6.2137e-05 | 6.2137e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.24 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: 343686 ave 343686 max 343686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343686 Ave neighs/atom = 85.9215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.152755845358, Press = 2.53388953484697 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13838.49 -13838.49 -13996.489 -13996.489 305.65912 305.65912 47953.912 47953.912 -2051.6741 -2051.6741 13000 -13839.622 -13839.622 -13996.367 -13996.367 303.23397 303.23397 47953.023 47953.023 -2019.5357 -2019.5357 Loop time of 50.6531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.070 hours/ns, 19.742 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 | 50.499 | 50.499 | 50.499 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021889 | 0.021889 | 0.021889 | 0.0 | 0.04 Output | 6.1225e-05 | 6.1225e-05 | 6.1225e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.24 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: 343544 ave 343544 max 343544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343544 Ave neighs/atom = 85.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181332932316, Press = 12.0430418223698 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13839.622 -13839.622 -13996.367 -13996.367 303.23397 303.23397 47953.023 47953.023 -2019.5357 -2019.5357 14000 -13832.359 -13832.359 -13996.459 -13996.459 317.46208 317.46208 47907.47 47907.47 141.21769 141.21769 Loop time of 50.6638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.705 ns/day, 14.073 hours/ns, 19.738 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 | 50.51 | 50.51 | 50.51 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021821 | 0.021821 | 0.021821 | 0.0 | 0.04 Output | 5.7187e-05 | 5.7187e-05 | 5.7187e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.24 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: 343620 ave 343620 max 343620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343620 Ave neighs/atom = 85.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.964532673761, Press = 7.74077832627408 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13832.359 -13832.359 -13996.459 -13996.459 317.46208 317.46208 47907.47 47907.47 141.21769 141.21769 15000 -13833.901 -13833.901 -13993.291 -13993.291 308.35001 308.35001 47892.515 47892.515 1279.8711 1279.8711 Loop time of 50.718 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.088 hours/ns, 19.717 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 | 50.564 | 50.564 | 50.564 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021769 | 0.021769 | 0.021769 | 0.0 | 0.04 Output | 3.2892e-05 | 3.2892e-05 | 3.2892e-05 | 0.0 | 0.00 Modify | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.24 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: 343626 ave 343626 max 343626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343626 Ave neighs/atom = 85.9065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925015910852, Press = 5.8793311586986 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13833.901 -13833.901 -13993.291 -13993.291 308.35001 308.35001 47892.515 47892.515 1279.8711 1279.8711 16000 -13837.706 -13837.706 -13997.23 -13997.23 308.61056 308.61056 47927.473 47927.473 -1011.2473 -1011.2473 Loop time of 50.8955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.138 hours/ns, 19.648 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 | 50.741 | 50.741 | 50.741 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02195 | 0.02195 | 0.02195 | 0.0 | 0.04 Output | 7.6984e-05 | 7.6984e-05 | 7.6984e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.24 Other | | 0.01057 | | | 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: 343738 ave 343738 max 343738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343738 Ave neighs/atom = 85.9345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.098410355209, Press = 10.2349954233701 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13837.706 -13837.706 -13997.23 -13997.23 308.61056 308.61056 47927.473 47927.473 -1011.2473 -1011.2473 17000 -13829.797 -13829.797 -13992.846 -13992.846 315.42944 315.42944 47889.179 47889.179 1683.026 1683.026 Loop time of 50.7499 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.097 hours/ns, 19.704 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 | 50.596 | 50.596 | 50.596 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02181 | 0.02181 | 0.02181 | 0.0 | 0.04 Output | 6.2046e-05 | 6.2046e-05 | 6.2046e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.24 Other | | 0.01053 | | | 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: 343634 ave 343634 max 343634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343634 Ave neighs/atom = 85.9085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.159898611002, Press = 7.08215459389742 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13829.797 -13829.797 -13992.846 -13992.846 315.42944 315.42944 47889.179 47889.179 1683.026 1683.026 18000 -13835.859 -13835.859 -13994.91 -13994.91 307.69392 307.69392 47859.092 47859.092 2484.8042 2484.8042 Loop time of 50.7724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.103 hours/ns, 19.696 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 | 50.619 | 50.619 | 50.619 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 0.04 Output | 6.1776e-05 | 6.1776e-05 | 6.1776e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.24 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: 343640 ave 343640 max 343640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343640 Ave neighs/atom = 85.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.142641815162, Press = -0.27194533694032 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13835.859 -13835.859 -13994.91 -13994.91 307.69392 307.69392 47859.092 47859.092 2484.8042 2484.8042 19000 -13832.318 -13832.318 -13991.671 -13991.671 308.27887 308.27887 47944.349 47944.349 -860.03139 -860.03139 Loop time of 50.7541 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.098 hours/ns, 19.703 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 | 50.6 | 50.6 | 50.6 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.04 Output | 6.1876e-05 | 6.1876e-05 | 6.1876e-05 | 0.0 | 0.00 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.24 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: 343780 ave 343780 max 343780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343780 Ave neighs/atom = 85.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.08316462543, Press = 2.20657159126843 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13832.318 -13832.318 -13991.671 -13991.671 308.27887 308.27887 47944.349 47944.349 -860.03139 -860.03139 20000 -13837.491 -13837.491 -13997.662 -13997.662 309.86087 309.86087 47915.823 47915.823 -565.88051 -565.88051 Loop time of 50.7854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.107 hours/ns, 19.691 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 | 50.631 | 50.631 | 50.631 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 0.04 Output | 5.9972e-05 | 5.9972e-05 | 5.9972e-05 | 0.0 | 0.00 Modify | 0.12165 | 0.12165 | 0.12165 | 0.0 | 0.24 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: 343572 ave 343572 max 343572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343572 Ave neighs/atom = 85.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.08240415364, Press = 4.03440750602877 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13837.491 -13837.491 -13997.662 -13997.662 309.86087 309.86087 47915.823 47915.823 -565.88051 -565.88051 21000 -13830.479 -13830.479 -13995.262 -13995.262 318.78275 318.78275 47928.62 47928.62 -574.36579 -574.36579 Loop time of 50.7893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.108 hours/ns, 19.689 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 | 50.635 | 50.635 | 50.635 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021889 | 0.021889 | 0.021889 | 0.0 | 0.04 Output | 3.3934e-05 | 3.3934e-05 | 3.3934e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.24 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: 343572 ave 343572 max 343572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343572 Ave neighs/atom = 85.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.062984535547, Press = 2.50952815244678 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13830.479 -13830.479 -13995.262 -13995.262 318.78275 318.78275 47928.62 47928.62 -574.36579 -574.36579 22000 -13834.718 -13834.718 -13995.988 -13995.988 311.98874 311.98874 47871.555 47871.555 1803.98 1803.98 Loop time of 50.8403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.122 hours/ns, 19.669 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 | 50.686 | 50.686 | 50.686 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021922 | 0.021922 | 0.021922 | 0.0 | 0.04 Output | 5.7718e-05 | 5.7718e-05 | 5.7718e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.24 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: 343582 ave 343582 max 343582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343582 Ave neighs/atom = 85.8955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.192783000872, Press = 6.75997444535267 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13834.718 -13834.718 -13995.988 -13995.988 311.98874 311.98874 47871.555 47871.555 1803.98 1803.98 23000 -13835.865 -13835.865 -13995.93 -13995.93 309.65723 309.65723 47910.501 47910.501 -70.812367 -70.812367 Loop time of 50.8592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.128 hours/ns, 19.662 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 | 50.705 | 50.705 | 50.705 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02179 | 0.02179 | 0.02179 | 0.0 | 0.04 Output | 4.0116e-05 | 4.0116e-05 | 4.0116e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.24 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: 343690 ave 343690 max 343690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343690 Ave neighs/atom = 85.9225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.155660763459, Press = 1.09270430941998 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13835.865 -13835.865 -13995.93 -13995.93 309.65723 309.65723 47910.501 47910.501 -70.812367 -70.812367 24000 -13836.529 -13836.529 -13999.009 -13999.009 314.3279 314.3279 47915.899 47915.899 -785.11689 -785.11689 Loop time of 50.8485 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.125 hours/ns, 19.666 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 | 50.695 | 50.695 | 50.695 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.04 Output | 6.0694e-05 | 6.0694e-05 | 6.0694e-05 | 0.0 | 0.00 Modify | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.24 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: 343702 ave 343702 max 343702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343702 Ave neighs/atom = 85.9255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.086201966575, Press = 4.62140657202155 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13836.529 -13836.529 -13999.009 -13999.009 314.3279 314.3279 47915.899 47915.899 -785.11689 -785.11689 25000 -13833.934 -13833.934 -13997.649 -13997.649 316.71702 316.71702 47898.352 47898.352 342.27368 342.27368 Loop time of 50.8559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.127 hours/ns, 19.663 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 | 50.702 | 50.702 | 50.702 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021866 | 0.021866 | 0.021866 | 0.0 | 0.04 Output | 6.0153e-05 | 6.0153e-05 | 6.0153e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.24 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: 343662 ave 343662 max 343662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343662 Ave neighs/atom = 85.9155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.077655758915, Press = 3.11351948017547 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13833.934 -13833.934 -13997.649 -13997.649 316.71702 316.71702 47898.352 47898.352 342.27368 342.27368 26000 -13836.813 -13836.813 -13996.845 -13996.845 309.59271 309.59271 47888.227 47888.227 881.49295 881.49295 Loop time of 50.9335 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.148 hours/ns, 19.633 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 | 50.779 | 50.779 | 50.779 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021849 | 0.021849 | 0.021849 | 0.0 | 0.04 Output | 5.9772e-05 | 5.9772e-05 | 5.9772e-05 | 0.0 | 0.00 Modify | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.24 Other | | 0.01057 | | | 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: 343664 ave 343664 max 343664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343664 Ave neighs/atom = 85.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.078025790993, Press = 2.43899888726033 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13836.813 -13836.813 -13996.845 -13996.845 309.59271 309.59271 47888.227 47888.227 881.49295 881.49295 27000 -13830.027 -13830.027 -13993.105 -13993.105 315.48524 315.48524 47942.451 47942.451 -890.02906 -890.02906 Loop time of 50.9368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.149 hours/ns, 19.632 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 | 50.783 | 50.783 | 50.783 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021822 | 0.021822 | 0.021822 | 0.0 | 0.04 Output | 5.4142e-05 | 5.4142e-05 | 5.4142e-05 | 0.0 | 0.00 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.24 Other | | 0.01055 | | | 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: 343628 ave 343628 max 343628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343628 Ave neighs/atom = 85.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.13359189159, Press = -0.708860887374674 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13830.027 -13830.027 -13993.105 -13993.105 315.48524 315.48524 47942.451 47942.451 -890.02906 -890.02906 28000 -13834.972 -13834.972 -13996.085 -13996.085 311.68424 311.68424 47946.154 47946.154 -1494.9467 -1494.9467 Loop time of 50.8586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.127 hours/ns, 19.662 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 | 50.704 | 50.704 | 50.704 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 0.04 Output | 3.4495e-05 | 3.4495e-05 | 3.4495e-05 | 0.0 | 0.00 Modify | 0.12173 | 0.12173 | 0.12173 | 0.0 | 0.24 Other | | 0.01056 | | | 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: 343594 ave 343594 max 343594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343594 Ave neighs/atom = 85.8985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.100196531764, Press = 0.459949466514999 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13834.972 -13834.972 -13996.085 -13996.085 311.68424 311.68424 47946.154 47946.154 -1494.9467 -1494.9467 29000 -13831.976 -13831.976 -13995.72 -13995.72 316.77413 316.77413 47919.729 47919.729 -249.31351 -249.31351 Loop time of 50.8552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.126 hours/ns, 19.664 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 | 50.701 | 50.701 | 50.701 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021876 | 0.021876 | 0.021876 | 0.0 | 0.04 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.24 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: 343588 ave 343588 max 343588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343588 Ave neighs/atom = 85.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.153853976195, Press = 3.55080016844039 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13831.976 -13831.976 -13995.72 -13995.72 316.77413 316.77413 47919.729 47919.729 -249.31351 -249.31351 30000 -13836.546 -13836.546 -13997.642 -13997.642 311.6505 311.6505 47904.642 47904.642 51.795393 51.795393 Loop time of 50.8377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.122 hours/ns, 19.670 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 | 50.684 | 50.684 | 50.684 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 0.04 Output | 6.0593e-05 | 6.0593e-05 | 6.0593e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.24 Other | | 0.01057 | | | 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: 343610 ave 343610 max 343610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343610 Ave neighs/atom = 85.9025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.215925643712, Press = 1.82886452127075 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13836.546 -13836.546 -13997.642 -13997.642 311.6505 311.6505 47904.642 47904.642 51.795393 51.795393 31000 -13829.185 -13829.185 -13994.345 -13994.345 319.51394 319.51394 47896.158 47896.158 1110.5715 1110.5715 Loop time of 50.9048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.140 hours/ns, 19.645 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 | 50.751 | 50.751 | 50.751 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021826 | 0.021826 | 0.021826 | 0.0 | 0.04 Output | 5.876e-05 | 5.876e-05 | 5.876e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.24 Other | | 0.01053 | | | 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: 343622 ave 343622 max 343622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343622 Ave neighs/atom = 85.9055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.229764751051, Press = 3.90513093172495 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13829.185 -13829.185 -13994.345 -13994.345 319.51394 319.51394 47896.158 47896.158 1110.5715 1110.5715 32000 -13835.472 -13835.472 -13997.079 -13997.079 312.63978 312.63978 47870.972 47870.972 1693.9869 1693.9869 Loop time of 50.8314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.120 hours/ns, 19.673 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 | 50.677 | 50.677 | 50.677 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021736 | 0.021736 | 0.021736 | 0.0 | 0.04 Output | 5.9712e-05 | 5.9712e-05 | 5.9712e-05 | 0.0 | 0.00 Modify | 0.12165 | 0.12165 | 0.12165 | 0.0 | 0.24 Other | | 0.01053 | | | 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: 343634 ave 343634 max 343634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343634 Ave neighs/atom = 85.9085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.225504057195, Press = 0.869138749174852 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13835.472 -13835.472 -13997.079 -13997.079 312.63978 312.63978 47870.972 47870.972 1693.9869 1693.9869 33000 -13834.356 -13834.356 -13995.085 -13995.085 310.94169 310.94169 47955.296 47955.296 -1807.3185 -1807.3185 Loop time of 50.7886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.108 hours/ns, 19.689 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 | 50.634 | 50.634 | 50.634 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02187 | 0.02187 | 0.02187 | 0.0 | 0.04 Output | 5.883e-05 | 5.883e-05 | 5.883e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.24 Other | | 0.01053 | | | 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: 343676 ave 343676 max 343676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343676 Ave neighs/atom = 85.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.24602609475, Press = -0.595320045229404 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13834.356 -13834.356 -13995.085 -13995.085 310.94169 310.94169 47955.296 47955.296 -1807.3185 -1807.3185 34000 -13832.578 -13832.578 -13998.099 -13998.099 320.21284 320.21284 47913.036 47913.036 -313.83082 -313.83082 Loop time of 50.8453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.124 hours/ns, 19.668 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 | 50.691 | 50.691 | 50.691 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.04 Output | 3.9414e-05 | 3.9414e-05 | 3.9414e-05 | 0.0 | 0.00 Modify | 0.12173 | 0.12173 | 0.12173 | 0.0 | 0.24 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: 343678 ave 343678 max 343678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343678 Ave neighs/atom = 85.9195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.233691694879, Press = 2.50540783274694 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13832.578 -13832.578 -13998.099 -13998.099 320.21284 320.21284 47913.036 47913.036 -313.83082 -313.83082 35000 -13834.377 -13834.377 -13994.484 -13994.484 309.73754 309.73754 47932.014 47932.014 -796.07381 -796.07381 Loop time of 50.8463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.124 hours/ns, 19.667 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 | 50.692 | 50.692 | 50.692 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 0.04 Output | 3.3202e-05 | 3.3202e-05 | 3.3202e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.24 Other | | 0.01056 | | | 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: 343682 ave 343682 max 343682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343682 Ave neighs/atom = 85.9205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.233829682375, Press = 1.55277063539656 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13834.377 -13834.377 -13994.484 -13994.484 309.73754 309.73754 47932.014 47932.014 -796.07381 -796.07381 36000 -13840.03 -13840.03 -13998.761 -13998.761 307.07579 307.07579 47919.088 47919.088 -880.35259 -880.35259 Loop time of 50.8961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.138 hours/ns, 19.648 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 | 50.742 | 50.742 | 50.742 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.04 Output | 6.3148e-05 | 6.3148e-05 | 6.3148e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.24 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: 343718 ave 343718 max 343718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343718 Ave neighs/atom = 85.9295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.194100907117, Press = 2.03178010704265 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13840.03 -13840.03 -13998.761 -13998.761 307.07579 307.07579 47919.088 47919.088 -880.35259 -880.35259 37000 -13831.133 -13831.133 -13994.613 -13994.613 316.26339 316.26339 47893.008 47893.008 1030.8348 1030.8348 Loop time of 50.843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.123 hours/ns, 19.668 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 | 50.689 | 50.689 | 50.689 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.04 Output | 5.4292e-05 | 5.4292e-05 | 5.4292e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.24 Other | | 0.01057 | | | 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: 343652 ave 343652 max 343652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343652 Ave neighs/atom = 85.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176159956457, Press = 2.28781860235469 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13831.133 -13831.133 -13994.613 -13994.613 316.26339 316.26339 47893.008 47893.008 1030.8348 1030.8348 38000 -13830.855 -13830.855 -13992.442 -13992.442 312.60212 312.60212 47948.107 47948.107 -1129.6143 -1129.6143 Loop time of 50.8938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.137 hours/ns, 19.649 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 | 50.74 | 50.74 | 50.74 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021822 | 0.021822 | 0.021822 | 0.0 | 0.04 Output | 3.9484e-05 | 3.9484e-05 | 3.9484e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.24 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: 343810 ave 343810 max 343810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343810 Ave neighs/atom = 85.9525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.199882245593, Press = 1.79016174694395 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13830.855 -13830.855 -13992.442 -13992.442 312.60212 312.60212 47948.107 47948.107 -1129.6143 -1129.6143 39000 -13834.259 -13834.259 -13996.41 -13996.41 313.6916 313.6916 47923.492 47923.492 -775.74646 -775.74646 Loop time of 50.8243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.118 hours/ns, 19.676 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 | 50.67 | 50.67 | 50.67 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021766 | 0.021766 | 0.021766 | 0.0 | 0.04 Output | 3.9884e-05 | 3.9884e-05 | 3.9884e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.24 Other | | 0.01058 | | | 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: 343652 ave 343652 max 343652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343652 Ave neighs/atom = 85.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.223684499457, Press = 1.74204960126866 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13834.259 -13834.259 -13996.41 -13996.41 313.6916 313.6916 47923.492 47923.492 -775.74646 -775.74646 40000 -13835.955 -13835.955 -13996.404 -13996.404 310.40021 310.40021 47935.621 47935.621 -1343.3184 -1343.3184 Loop time of 50.8357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.121 hours/ns, 19.671 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.681 | 50.681 | 50.681 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021952 | 0.021952 | 0.021952 | 0.0 | 0.04 Output | 3.9574e-05 | 3.9574e-05 | 3.9574e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.24 Other | | 0.0108 | | | 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: 343660 ave 343660 max 343660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343660 Ave neighs/atom = 85.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.233150805627, Press = 1.33744328286833 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13835.955 -13835.955 -13996.404 -13996.404 310.40021 310.40021 47935.621 47935.621 -1343.3184 -1343.3184 41000 -13834.043 -13834.043 -13993.158 -13993.158 307.81772 307.81772 47873.179 47873.179 2092.7334 2092.7334 Loop time of 50.7824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.106 hours/ns, 19.692 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.628 | 50.628 | 50.628 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 0.04 Output | 3.3733e-05 | 3.3733e-05 | 3.3733e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.24 Other | | 0.01076 | | | 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: 343688 ave 343688 max 343688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343688 Ave neighs/atom = 85.922 Neighbor lisDangerous builds = 0 flag: Temp = 332.997924515767, Press = 0.940871716778852 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13809.631 -13809.631 -13983.849 -13983.849 337.0363 337.0363 47983.632 47983.632 -939.02662 -939.02662 42000 -13819.295 -13819.295 -13986.837 -13986.837 324.12053 324.12053 47946.281 47946.281 233.98193 233.98193 Loop time of 50.7923 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.109 hours/ns, 19.688 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 | 50.638 | 50.638 | 50.638 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022013 | 0.022013 | 0.022013 | 0.0 | 0.04 Output | 4.3642e-05 | 4.3642e-05 | 4.3642e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.24 Other | | 0.01073 | | | 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: 343590 ave 343590 max 343590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343590 Ave neighs/atom = 85.8975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.982228361673, Press = 2.00098960709644 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13819.295 -13819.295 -13986.837 -13986.837 324.12053 324.12053 47946.281 47946.281 233.98193 233.98193 43000 -13813.047 -13813.047 -13985.245 -13985.245 333.12754 333.12754 47931.015 47931.015 1278.6923 1278.6923 Loop time of 50.7871 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.108 hours/ns, 19.690 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 | 50.632 | 50.632 | 50.632 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022235 | 0.022235 | 0.022235 | 0.0 | 0.04 Output | 4.2329e-05 | 4.2329e-05 | 4.2329e-05 | 0.0 | 0.00 Modify | 0.12206 | 0.12206 | 0.12206 | 0.0 | 0.24 Other | | 0.01075 | | | 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: 343622 ave 343622 max 343622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343622 Ave neighs/atom = 85.9055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.015298467053, Press = 2.33805890774438 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13813.047 -13813.047 -13985.245 -13985.245 333.12754 333.12754 47931.015 47931.015 1278.6923 1278.6923 44000 -13810.894 -13810.894 -13984.799 -13984.799 336.43079 336.43079 47961.747 47961.747 -74.327813 -74.327813 Loop time of 50.7348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.093 hours/ns, 19.710 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 | 50.58 | 50.58 | 50.58 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022222 | 0.022222 | 0.022222 | 0.0 | 0.04 Output | 3.7601e-05 | 3.7601e-05 | 3.7601e-05 | 0.0 | 0.00 Modify | 0.12195 | 0.12195 | 0.12195 | 0.0 | 0.24 Other | | 0.01074 | | | 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: 343708 ave 343708 max 343708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343708 Ave neighs/atom = 85.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.015172697805, Press = -0.273913676460339 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13810.894 -13810.894 -13984.799 -13984.799 336.43079 336.43079 47961.747 47961.747 -74.327813 -74.327813 45000 -13812.936 -13812.936 -13982.287 -13982.287 327.62043 327.62043 47999.133 47999.133 -1343.3404 -1343.3404 Loop time of 50.7247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.090 hours/ns, 19.714 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 | 50.571 | 50.571 | 50.571 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021714 | 0.021714 | 0.021714 | 0.0 | 0.04 Output | 4.1518e-05 | 4.1518e-05 | 4.1518e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.24 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: 343550 ave 343550 max 343550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343550 Ave neighs/atom = 85.8875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.059516480669, Press = 3.37918547473677 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13812.936 -13812.936 -13982.287 -13982.287 327.62043 327.62043 47999.133 47999.133 -1343.3404 -1343.3404 46000 -13814.192 -13814.192 -13987.228 -13987.228 334.74986 334.74986 47944.013 47944.013 414.23292 414.23292 Loop time of 50.6388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.066 hours/ns, 19.748 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 | 50.485 | 50.485 | 50.485 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021845 | 0.021845 | 0.021845 | 0.0 | 0.04 Output | 4.8781e-05 | 4.8781e-05 | 4.8781e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.24 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: 343478 ave 343478 max 343478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343478 Ave neighs/atom = 85.8695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.032081546343, Press = 0.829836004959059 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13814.192 -13814.192 -13987.228 -13987.228 334.74986 334.74986 47944.013 47944.013 414.23292 414.23292 47000 -13807.447 -13807.447 -13983.563 -13983.563 340.70814 340.70814 47974.458 47974.458 -422.52759 -422.52759 Loop time of 50.7642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.101 hours/ns, 19.699 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 | 50.61 | 50.61 | 50.61 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.04 Output | 4.4222e-05 | 4.4222e-05 | 4.4222e-05 | 0.0 | 0.00 Modify | 0.12177 | 0.12177 | 0.12177 | 0.0 | 0.24 Other | | 0.01061 | | | 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: 343638 ave 343638 max 343638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343638 Ave neighs/atom = 85.9095 Neighbor list builds = 0 Dangerous builds = 0 47956.803322067 LAMMPS calculation completed