LAMMPS (30 Jul 2021) 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 = 6.4891188 6.4891188 6.4891188 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (64.891188 64.891188 64.891188) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (64.891188 64.891188 64.891188) create_atoms CPU = 0.008 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 273248.110660992 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_935641703527_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.440 | 5.440 | 5.440 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -24816.125 -24816.125 -25119.228 -25119.228 293.15 293.15 273248.11 273248.11 1184.8295 1184.8295 1000 -24478.861 -24478.861 -24797.113 -24797.113 307.80107 307.80107 276961.47 276961.47 284.0329 284.0329 Loop time of 934.072 on 1 procs for 1000 steps with 8000 atoms Performance: 0.092 ns/day, 259.465 hours/ns, 1.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 932.43 | 932.43 | 932.43 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20367 | 0.20367 | 0.20367 | 0.0 | 0.02 Output | 0.0003214 | 0.0003214 | 0.0003214 | 0.0 | 0.00 Modify | 1.2827 | 1.2827 | 1.2827 | 0.0 | 0.14 Other | | 0.1588 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -24478.861 -24478.861 -24797.113 -24797.113 307.80107 307.80107 276961.47 276961.47 284.0329 284.0329 2000 -24513.166 -24513.166 -24818.299 -24818.299 295.11298 295.11298 276803.77 276803.77 160.60624 160.60624 Loop time of 863.452 on 1 procs for 1000 steps with 8000 atoms Performance: 0.100 ns/day, 239.848 hours/ns, 1.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 861.82 | 861.82 | 861.82 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20299 | 0.20299 | 0.20299 | 0.0 | 0.02 Output | 0.00030405 | 0.00030405 | 0.00030405 | 0.0 | 0.00 Modify | 1.2748 | 1.2748 | 1.2748 | 0.0 | 0.15 Other | | 0.1579 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6777.00 ave 6777 max 6777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475112.0 ave 475112 max 475112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475112 Ave neighs/atom = 59.389000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.060 | 5.060 | 5.060 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -24513.166 -24513.166 -24818.299 -24818.299 295.11298 295.11298 276803.77 276803.77 160.60624 160.60624 3000 -24501.835 -24501.835 -24807.237 -24807.237 295.3734 295.3734 277036.62 277036.62 -66.05886 -66.05886 Loop time of 868.823 on 1 procs for 1000 steps with 8000 atoms Performance: 0.099 ns/day, 241.340 hours/ns, 1.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 867.18 | 867.18 | 867.18 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20566 | 0.20566 | 0.20566 | 0.0 | 0.02 Output | 0.00030376 | 0.00030376 | 0.00030376 | 0.0 | 0.00 Modify | 1.2817 | 1.2817 | 1.2817 | 0.0 | 0.15 Other | | 0.1589 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6763.00 ave 6763 max 6763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477092.0 ave 477092 max 477092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477092 Ave neighs/atom = 59.636500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.061 | 5.061 | 5.061 Mbytes StepotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -24416.382 -24416.382 -24766.783 -24766.783 338.89432 338.89432 277654.75 277654.75 -239.64052 -239.64052 4000 -24418.752 -24418.752 -24758.002 -24758.002 328.11028 328.11028 277539.07 277539.07 -4.5182793 -4.5182793 Loop time of 910.674 on 1 procs for 1000 steps with 8000 atoms Performance: 0.095 ns/day, 252.965 hours/ns, 1.098 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 908.75 | 908.75 | 908.75 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22714 | 0.22714 | 0.22714 | 0.0 | 0.02 Output | 0.00032005 | 0.00032005 | 0.00032005 | 0.0 | 0.00 Modify | 1.5151 | 1.5151 | 1.5151 | 0.0 | 0.17 Other | | 0.1766 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6778.00 ave 6778 max 6778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469606.0 ave 469606 max 469606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469606 Ave neighs/atom = 58.700750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -24418.752 -24418.752 -24758.002 -24758.002 328.11028 328.11028 277539.07 277539.07 -4.5182793 -4.5182793 5000 -24422.28 -24422.28 -24764.061 -24764.061 330.55872 330.55872 277654.46 277654.46 -223.54799 -223.54799 Loop time of 949.531 on 1 procs for 1000 steps with 8000 atoms Performance: 0.091 ns/day, 263.759 hours/ns, 1.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 947.48 | 947.48 | 947.48 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23462 | 0.23462 | 0.23462 | 0.0 | 0.02 Output | 0.00022729 | 0.00022729 | 0.00022729 | 0.0 | 0.00 Modify | 1.6352 | 1.6352 | 1.6352 | 0.0 | 0.17 Other | | 0.1833 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6781.00 ave 6781 max 6781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470506.0 ave 470506 max 470506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470506 Ave neighs/atom = 58.813250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.507209312089, Press = 144.105193772173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -24422.28 -24422.28 -24764.061 -24764.061 330.55872 330.55872 277654.46 277654.46 -223.54799 -223.54799 6000 -24422.879 -24422.879 -24769.664 -24769.664 335.39806 335.39806 277335.13 277335.13 174.14663 174.14663 Loop time of 889.904 on 1 procs for 1000 steps with 8000 atoms Performance: 0.097 ns/day, 247.196 hours/ns, 1.124 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 888 | 888 | 888 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22181 | 0.22181 | 0.22181 | 0.0 | 0.02 Output | 0.00023148 | 0.00023148 | 0.00023148 | 0.0 | 0.00 Modify | 1.5072 | 1.5072 | 1.5072 | 0.0 | 0.17 Other | | 0.1728 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6783.00 ave 6783 max 6783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469584.0 ave 469584 max 469584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469584 Ave neighs/atom = 58.698000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426419437784, Press = 10.7241860451781 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -24422.879 -24422.879 -24769.664 -24769.664 335.39806 335.39806 277335.13 277335.13 174.14663 174.14663 7000 -24410.596 -24410.596 -24758.697 -24758.697 336.67102 336.67102 277389.36 277389.36 253.58205 253.58205 Loop time of 828.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 230.208 hours/ns, 1.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 827.06 | 827.06 | 827.06 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20846 | 0.20846 | 0.20846 | 0.0 | 0.03 Output | 0.00026793 | 0.00026793 | 0.00026793 | 0.0 | 0.00 Modify | 1.3253 | 1.3253 | 1.3253 | 0.0 | 0.16 Other | | 0.1598 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6792.00 ave 6792 max 6792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472130.0 ave 472130 max 472130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472130 Ave neighs/atom = 59.016250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.065788247383, Press = 1.95357192188139 Neighbor list info ... upda update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -24496.219 -24496.219 -24800.52 -24800.52 294.30881 294.30881 276932.61 276932.61 183.47989 183.47989 8000 -24514.207 -24514.207 -24809.819 -24809.819 285.90535 285.90535 276820.99 276820.99 163.03055 163.03055 Loop time of 868.873 on 1 procs for 1000 steps with 8000 atoms Performance: 0.099 ns/day, 241.354 hours/ns, 1.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 867.19 | 867.19 | 867.19 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20668 | 0.20668 | 0.20668 | 0.0 | 0.02 Output | 0.00023308 | 0.00023308 | 0.00023308 | 0.0 | 0.00 Modify | 1.3167 | 1.3167 | 1.3167 | 0.0 | 0.15 Other | | 0.1588 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6793.00 ave 6793 max 6793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 475274.0 ave 475274 max 475274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475274 Ave neighs/atom = 59.409250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.039916733471, Press = -2.32447866900736 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -24514.207 -24514.207 -24809.819 -24809.819 285.90535 285.90535 276820.99 276820.99 163.03055 163.03055 9000 -24496.415 -24496.415 -24802.296 -24802.296 295.83658 295.83658 277230.43 277230.43 -284.33478 -284.33478 Loop time of 867.793 on 1 procs for 1000 steps with 8000 atoms Performance: 0.100 ns/day, 241.054 hours/ns, 1.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 866.12 | 866.12 | 866.12 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20478 | 0.20478 | 0.20478 | 0.0 | 0.02 Output | 0.00022692 | 0.00022692 | 0.00022692 | 0.0 | 0.00 Modify | 1.3124 | 1.3124 | 1.3124 | 0.0 | 0.15 Other | | 0.1584 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6777.00 ave 6777 max 6777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476080.0 ave 476080 max 476080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476080 Ave neighs/atom = 59.510000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.006621534668, Press = -0.655141646764214 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -24496.415 -24496.415 -24802.296 -24802.296 295.83658 295.83658 277230.43 277230.43 -284.33478 -284.33478 10000 -24506.102 -24506.102 -24808.328 -24808.328 292.30251 292.30251 277236.39 277236.39 -399.83489 -399.83489 Loop time of 866.099 on 1 procs for 1000 steps with 8000 atoms Performance: 0.100 ns/day, 240.583 hours/ns, 1.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 864.42 | 864.42 | 864.42 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2057 | 0.2057 | 0.2057 | 0.0 | 0.02 Output | 0.00022723 | 0.00022723 | 0.00022723 | 0.0 | 0.00 Modify | 1.3115 | 1.3115 | 1.3115 | 0.0 | 0.15 Other | | 0.1584 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6772.00 ave 6772 max 6772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473282.0 ave 473282 max 473282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473282 Ave neighs/atom = 59.160250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.156986960877, Press = -3.42129140223463 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -24506.102 -24506.102 -24808.328 -24808.328 292.30251 292.30251 277236.39 277236.39 -399.83489 -399.83489 11000 -24505.5 -24505.5 -24800.943 -24800.943 285.74086 285.74086 277046.57 277046.57 -21.776967 -21.776967 Loop time of 866.523 on 1 procs for 1000 steps with 8000 atoms Performance: 0.100 ns/day, 240.701 hours/ns, 1.154 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 864.84 | 864.84 | 864.84 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20567 | 0.20567 | 0.20567 | 0.0 | 0.02 Output | 0.0002702 | 0.0002702 | 0.0002702 | 0.0 | 0.00 Modify | 1.3155 | 1.3155 | 1.3155 | 0.0 | 0.15 Other | 0.1605 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6788.00 ave 6788 max 6788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473202.0 ave 473202 max 473202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473202 Ave neighs/atom = 59.150250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.147980251512, Press = -0.296115428206283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -24461.647 -24461.647 -24785.092 -24785.092 312.82444 312.82444 277173.38 277173.38 114.77416 114.77416 12000 -24464.82 -24464.82 -24781.227 -24781.227 306.01695 306.01695 277073.05 277073.05 249.54362 249.54362 Loop time of 831.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 230.894 hours/ns, 1.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 829.53 | 829.53 | 829.53 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20465 | 0.20465 | 0.20465 | 0.0 | 0.02 Output | 0.00022809 | 0.00022809 | 0.00022809 | 0.0 | 0.00 Modify | 1.3247 | 1.3247 | 1.3247 | 0.0 | 0.16 Other | | 0.1617 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6803.00 ave 6803 max 6803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473294.0 ave 473294 max 473294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473294 Ave neighs/atom = 59.161750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.106604858553, Press = -0.587342318897497 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.060 | 5.060 | 5.060 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -24464.82 -24464.82 -24781.227 -24781.227 306.01695 306.01695 277073.05 277073.05 249.54362 249.54362 13000 -24464.209 -24464.209 -24786.076 -24786.076 311.29848 311.29848 276968.87 276968.87 386.33039 386.33039 Loop time of 832.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 231.319 hours/ns, 1.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 831.06 | 831.06 | 831.06 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20415 | 0.20415 | 0.20415 | 0.0 | 0.02 Output | 0.0002275 | 0.0002275 | 0.0002275 | 0.0 | 0.00 Modify | 1.3265 | 1.3265 | 1.3265 | 0.0 | 0.16 Other | | 0.161 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6768.00 ave 6768 max 6768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474062.0 ave 474062 max 474062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474062 Ave neighs/atom = 59.257750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189386663605, Press = -0.671032396841814 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -24464.209 -24464.209 -24786.076 -24786.076 311.29848 311.29848 276968.87 276968.87 386.33039 386.33039 14000 -24458.192 -24458.192 -24791.792 -24791.792 322.64504 322.64504 277146.06 277146.06 146.34936 146.34936 Loop time of 834.297 on 1 procs for 1000 steps with 8000 atoms Performance: 0.104 ns/day, 231.749 hours/ns, 1.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 832.6 | 832.6 | 832.6 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20622 | 0.20622 | 0.20622 | 0.0 | 0.02 Output | 0.0002735 | 0.0002735 | 0.0002735 | 0.0 | 0.00 Modify | 1.3275 | 1.3275 | 1.3275 | 0.0 | 0.16 Other | | 0.1605 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6788.00 ave 6788 max 6788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474832.0 ave 474832 max 474832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474832 Ave neighs/atom = 59.354000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.107136094681, Press = -0.793846295931608 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -24458.192 -24458.192 -24791.792 -24791.792 322.64504 322.64504 277146.06 277146.06 146.34936 146.34936 15000 -24459.703 -24459.703 -24784.271 -24784.271 313.91042 313.91042 277144.59 277144.59 189.22838 189.22838 Loop time of 806.976 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 224.160 hours/ns, 1.239 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 805.32 | 805.32 | 805.32 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20143 | 0.20143 | 0.20143 | 0.0 | 0.02 Output | 0.00027655 | 0.00027655 | 0.00027655 | 0.0 | 0.00 Modify | 1.2994 | 1.2994 | 1.2994 | 0.0 | 0.16 Other | | 0.157 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6770.00 ave 6770 max 6770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473794.0 ave 473794 max 473794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473794 Ave neighs/atom = 59.224250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.091494273112, Press = -0.535946129204401 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -24459.703 -24459.703 -24784.271 -24784.271 313.91042 313.91042 277144.59 277144.59 189.22838 189.22838 16000 -24465.001 -24465.001 -24792.051 -24792.051 316.31102 316.31102 277350.72 277350.72 -220.19181 -220.19181 Loop time of 787.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.110 ns/day, 218.789 hours/ns, 1.270 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 786.03 | 786.03 | 786.03 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19768 | 0.19768 | 0.19768 | 0.0 | 0.03 Output | 0.00022488 | 0.00022488 | 0.00022488 | 0.0 | 0.00 Modify | 1.2623 | 1.2623 | 1.2623 | 0.0 | 0.16 Other | | 0.1548 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6793.00 ave 6793 max 6793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473928.0 ave 473928 max 473928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473928 Ave neighs/atom = 59.241000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.09369368749, Press = -0.454848810114843 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.060 | 5.060 | 5.060 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -24465.001 -24465.001 -24792.051 -24792.051 316.31102 316.31102 277350.72 277350.72 -220.19181 -220.19181 17000 -24463.124 -24463.124 -24786.619 -24786.619 312.87213 312.87213 277519.02 277519.02 -446.87143 -446.87143 Loop time of 805.717 on 1 procs for 1000 steps with 8000 atoms Performance: 0.107 ns/day, 223.810 hours/ns, 1.241 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 804.07 | 804.07 | 804.07 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19711 | 0.19711 | 0.19711 | 0.0 | 0.02 Output | 0.00021649 | 0.00021649 | 0.00021649 | 0.0 | 0.00 Modify | 1.2943 | 1.2943 | 1.2943 | 0.0 | 0.16 Other | | 0.1592 | | | 0.02 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6758.00 ave 6758 max 6758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471984.0 ave 471984 max 471984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471984 Ave neighs/atom = 58.998000 Neighbor list builds = 0 Dangerous builds = 0 277242.059733137 LAMMPS calculation completed