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 = 3.5181211 3.5181211 3.5181211 Created orthogonal box = (0 0 0) to (35.181211 35.181211 35.181211) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.181211 35.181211 35.181211) create_atoms CPU = 0.001 seconds Initial system volume: 43544.4051709683 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_306032198193_000#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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17380.164 -17380.164 -17542.035 -17542.035 313.15 313.15 43544.405 43544.405 3970.6007 3970.6007 1000 -17217.524 -17217.524 -17379.946 -17379.946 314.21626 314.21626 43979.043 43979.043 -2112.4262 -2112.4262 Loop time of 28.4635 on 1 procs for 1000 steps with 4000 atoms Performance: 3.035 ns/day, 7.907 hours/ns, 35.133 timesteps/s, 140.531 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.261 | 28.261 | 28.261 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042274 | 0.042274 | 0.042274 | 0.0 | 0.15 Output | 0.00010441 | 0.00010441 | 0.00010441 | 0.0 | 0.00 Modify | 0.14305 | 0.14305 | 0.14305 | 0.0 | 0.50 Other | | 0.01751 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.672073072334, Press = -98.787316832655 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, 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 : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17217.524 -17217.524 -17379.946 -17379.946 314.21626 314.21626 43979.043 43979.043 -2112.4262 -2112.4262 2000 -17225.282 -17225.282 -17384.624 -17384.624 308.25711 308.25711 43892.206 43892.206 794.88951 794.88951 Loop time of 28.2266 on 1 procs for 1000 steps with 4000 atoms Performance: 3.061 ns/day, 7.841 hours/ns, 35.428 timesteps/s, 141.711 katom-step/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 | 28.051 | 28.051 | 28.051 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037925 | 0.037925 | 0.037925 | 0.0 | 0.13 Output | 6.2557e-05 | 6.2557e-05 | 6.2557e-05 | 0.0 | 0.00 Modify | 0.12403 | 0.12403 | 0.12403 | 0.0 | 0.44 Other | | 0.01338 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.33146e+06 ave 1.33146e+06 max 1.33146e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331456 Ave neighs/atom = 332.864 Neighbor list builds = 0 Dangerous builds = 0 43912.2970510181 LAMMPS calculation completed