LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6200001 3.6200001 3.6200001 Created orthogonal box = (0 0 0) to (36.200001 36.200001 36.200001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.200001 36.200001 36.200001) create_atoms CPU = 0.000 seconds Initial system volume: 47437.9300620595 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 Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_803527979660_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 6.244 | 6.244 | 6.244 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 47437.93 47437.93 3644.7457 3644.7457 1000 -13834.653 -13834.653 -13997.311 -13997.311 314.67311 314.67311 47957.916 47957.916 2428.7758 2428.7758 Loop time of 9.67085 on 1 procs for 1000 steps with 4000 atoms Performance: 8.934 ns/day, 2.686 hours/ns, 103.404 timesteps/s, 413.614 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5117 | 9.5117 | 9.5117 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029392 | 0.029392 | 0.029392 | 0.0 | 0.30 Output | 9.4768e-05 | 9.4768e-05 | 9.4768e-05 | 0.0 | 0.00 Modify | 0.1176 | 0.1176 | 0.1176 | 0.0 | 1.22 Other | | 0.01209 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.863276594203, Press = 135.116416912032 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13834.653 -13834.653 -13997.311 -13997.311 314.67311 314.67311 47957.916 47957.916 2428.7758 2428.7758 2000 -13834.356 -13834.356 -13996.861 -13996.861 314.37552 314.37552 48002.438 48002.438 1084.4238 1084.4238 Loop time of 10.1859 on 1 procs for 1000 steps with 4000 atoms Performance: 8.482 ns/day, 2.829 hours/ns, 98.175 timesteps/s, 392.702 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.028 | 10.028 | 10.028 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027876 | 0.027876 | 0.027876 | 0.0 | 0.27 Output | 5.0675e-05 | 5.0675e-05 | 5.0675e-05 | 0.0 | 0.00 Modify | 0.11867 | 0.11867 | 0.11867 | 0.0 | 1.17 Other | | 0.01175 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 673704 ave 673704 max 673704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673704 Ave neighs/atom = 168.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.76429618482, Press = 9.85438507398798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13834.356 -13834.356 -13996.861 -13996.861 314.37552 314.37552 48002.438 48002.438 1084.4238 1084.4238 3000 -13835.728 -13835.728 -13997.877 -13997.877 313.68867 313.68867 48015.552 48015.552 625.27669 625.27669 Loop time of 10.203 on 1 procs for 1000 steps with 4000 atoms Performance: 8.468 ns/day, 2.834 hours/ns, 98.011 timesteps/s, 392.043 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.047 | 10.047 | 10.047 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027936 | 0.027936 | 0.027936 | 0.0 | 0.27 Output | 6.388e-05 | 6.388e-05 | 6.388e-05 | 0.0 | 0.00 Modify | 0.11714 | 0.11714 | 0.11714 | 0.0 | 1.15 Other | | 0.01101 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 673116 ave 673116 max 673116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673116 Ave neighs/atom = 168.279 Neighbor list builds = 0 Dangerous builds = 0 48046.1670216495 LAMMPS calculation completed