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 = 4.0500029 4.0500029 4.0500029 Created orthogonal box = (0 0 0) to (40.500029 40.500029 40.500029) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.500029 40.500029 40.500029) create_atoms CPU = 0.000 seconds Initial system volume: 66430.2660038613 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_675947402254_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.751 -13267.751 -13439.96 -13439.96 333.15 333.15 66430.266 66430.266 2768.9073 2768.9073 1000 -13047.515 -13047.515 -13220.662 -13220.662 334.96457 334.96457 69338.475 69338.475 -80.598183 -80.598183 Loop time of 68.8795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.133 hours/ns, 14.518 timesteps/s, 58.072 katom-step/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.514 | 68.514 | 68.514 | 0.0 | 99.47 Neigh | 0.13903 | 0.13903 | 0.13903 | 0.0 | 0.20 Comm | 0.043226 | 0.043226 | 0.043226 | 0.0 | 0.06 Output | 0.00013655 | 0.00013655 | 0.00013655 | 0.0 | 0.00 Modify | 0.15259 | 0.15259 | 0.15259 | 0.0 | 0.22 Other | | 0.03039 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 320018 ave 320018 max 320018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320018 Ave neighs/atom = 80.0045 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 332.673223034616, Press = 12.9350950872359 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13047.515 -13047.515 -13220.662 -13220.662 334.96457 334.96457 69338.475 69338.475 -80.598183 -80.598183 2000 -13053.895 -13053.895 -13225.838 -13225.838 332.63485 332.63485 69281.172 69281.172 -321.87081 -321.87081 Loop time of 65.4605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.183 hours/ns, 15.276 timesteps/s, 61.106 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 | 65.18 | 65.18 | 65.18 | 0.0 | 99.57 Neigh | 0.099736 | 0.099736 | 0.099736 | 0.0 | 0.15 Comm | 0.028759 | 0.028759 | 0.028759 | 0.0 | 0.04 Output | 7.7405e-05 | 7.7405e-05 | 7.7405e-05 | 0.0 | 0.00 Modify | 0.13342 | 0.13342 | 0.13342 | 0.0 | 0.20 Other | | 0.01864 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 320450 ave 320450 max 320450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320450 Ave neighs/atom = 80.1125 Neighbor list builds = 10 Dangerous builds = 0 69202.0723249824 LAMMPS calculation completed