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 = 2.8599988 2.8599988 2.8599988 Created orthogonal box = (0 0 0) to (28.599988 28.599988 28.599988) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.599988 28.599988 28.599988) create_atoms CPU = 0.002 seconds Initial system volume: 23393.6274641694 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_763197941039_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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8495.1763 -8495.1763 -8560.5879 -8560.5879 253.15 253.15 23393.627 23393.627 2986.5956 2986.5956 1000 -8559.137 -8559.137 -8624.6766 -8624.6766 253.64503 253.64503 24175.801 24175.801 482.48632 482.48632 Loop time of 6.82123 on 1 procs for 1000 steps with 2000 atoms Performance: 12.666 ns/day, 1.895 hours/ns, 146.601 timesteps/s, 293.202 katom-step/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6246 | 6.6246 | 6.6246 | 0.0 | 97.12 Neigh | 0.031361 | 0.031361 | 0.031361 | 0.0 | 0.46 Comm | 0.030959 | 0.030959 | 0.030959 | 0.0 | 0.45 Output | 0.00032053 | 0.00032053 | 0.00032053 | 0.0 | 0.00 Modify | 0.1154 | 0.1154 | 0.1154 | 0.0 | 1.69 Other | | 0.01857 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4666 ave 4666 max 4666 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: 260916 ave 260916 max 260916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260916 Ave neighs/atom = 130.458 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.537821953891, Press = 73.9395568130778 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 9 9 9 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) = 4.192 | 4.192 | 4.192 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8559.137 -8559.137 -8624.6766 -8624.6766 253.64503 253.64503 24175.801 24175.801 482.48632 482.48632 2000 -8574.4833 -8574.4833 -8639.8418 -8639.8418 252.94434 252.94434 24127.901 24127.901 -883.64099 -883.64099 Loop time of 5.49257 on 1 procs for 1000 steps with 2000 atoms Performance: 15.730 ns/day, 1.526 hours/ns, 182.064 timesteps/s, 364.128 katom-step/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3422 | 5.3422 | 5.3422 | 0.0 | 97.26 Neigh | 0.020468 | 0.020468 | 0.020468 | 0.0 | 0.37 Comm | 0.026323 | 0.026323 | 0.026323 | 0.0 | 0.48 Output | 0.00011201 | 0.00011201 | 0.00011201 | 0.0 | 0.00 Modify | 0.089919 | 0.089919 | 0.089919 | 0.0 | 1.64 Other | | 0.01355 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4662 ave 4662 max 4662 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: 261240 ave 261240 max 261240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261240 Ave neighs/atom = 130.62 Neighbor list builds = 2 Dangerous builds = 0 24151.5260282456 LAMMPS calculation completed d