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 = 5.5589277 5.5589277 5.5589277 Created orthogonal box = (0 0 0) to (55.589277 55.589277 55.589277) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (55.589277 55.589277 55.589277) create_atoms CPU = 0.001 seconds Initial system volume: 171780.190592369 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_382426954533_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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7200.693 -7200.693 -7362.5638 -7362.5638 313.15 313.15 171780.19 171780.19 1006.5024 1006.5024 1000 -7028.7695 -7028.7695 -7190.0558 -7190.0558 312.01929 312.01929 174908.53 174908.53 -423.89231 -423.89231 Loop time of 6.1085 on 1 procs for 1000 steps with 4000 atoms Performance: 14.144 ns/day, 1.697 hours/ns, 163.706 timesteps/s, 654.825 katom-step/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8313 | 5.8313 | 5.8313 | 0.0 | 95.46 Neigh | 0.10842 | 0.10842 | 0.10842 | 0.0 | 1.77 Comm | 0.025687 | 0.025687 | 0.025687 | 0.0 | 0.42 Output | 8.7103e-05 | 8.7103e-05 | 8.7103e-05 | 0.0 | 0.00 Modify | 0.13078 | 0.13078 | 0.13078 | 0.0 | 2.14 Other | | 0.01219 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838 ave 5838 max 5838 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: 285692 ave 285692 max 285692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285692 Ave neighs/atom = 71.423 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.087054666721, Press = 3.3140652304816 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7028.7695 -7028.7695 -7190.0558 -7190.0558 312.01929 312.01929 174908.53 174908.53 -423.89231 -423.89231 2000 -7019.8828 -7019.8828 -7183.2511 -7183.2511 316.04714 316.04714 174632.09 174632.09 101.54705 101.54705 Loop time of 5.57085 on 1 procs for 1000 steps with 4000 atoms Performance: 15.509 ns/day, 1.547 hours/ns, 179.506 timesteps/s, 718.024 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3218 | 5.3218 | 5.3218 | 0.0 | 95.53 Neigh | 0.095788 | 0.095788 | 0.095788 | 0.0 | 1.72 Comm | 0.021825 | 0.021825 | 0.021825 | 0.0 | 0.39 Output | 4.6377e-05 | 4.6377e-05 | 4.6377e-05 | 0.0 | 0.00 Modify | 0.12042 | 0.12042 | 0.12042 | 0.0 | 2.16 Other | | 0.01097 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285064 ave 285064 max 285064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285064 Ave neighs/atom = 71.266 Neighbor list builds = 10 Dangerous builds = 0 174612.811392094 LAMMPS calculation completed d