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 = 6.1262342 6.1262342 6.1262342 Created orthogonal box = (0 0 0) to (61.262342 61.262342 61.262342) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (61.262342 61.262342 61.262342) create_atoms CPU = 0.001 seconds Initial system volume: 229922.140227974 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_801083489225_004#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 = 14.2649 ghost atom cutoff = 14.2649 binsize = 7.13245, 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 : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6240.5403 -6240.5403 -6402.4111 -6402.4111 313.15 313.15 229922.14 229922.14 751.97853 751.97853 1000 -6071.8091 -6071.8091 -6232.7639 -6232.7639 311.37793 311.37793 235684.18 235684.18 1.516683 1.516683 Loop time of 12.699 on 1 procs for 1000 steps with 4000 atoms Performance: 6.804 ns/day, 3.527 hours/ns, 78.747 timesteps/s, 314.986 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.361 | 12.361 | 12.361 | 0.0 | 97.34 Neigh | 0.16119 | 0.16119 | 0.16119 | 0.0 | 1.27 Comm | 0.033335 | 0.033335 | 0.033335 | 0.0 | 0.26 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.00 Modify | 0.13009 | 0.13009 | 0.13009 | 0.0 | 1.02 Other | | 0.01338 | | | 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: 814706 ave 814706 max 814706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814706 Ave neighs/atom = 203.6765 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 314.433574385419, Press = -2.97261513382363 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 = 14.2649 ghost atom cutoff = 14.2649 binsize = 7.13245, 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6071.8091 -6071.8091 -6232.7639 -6232.7639 311.37793 311.37793 235684.18 235684.18 1.516683 1.516683 2000 -6057.3993 -6057.3993 -6222.6965 -6222.6965 319.77861 319.77861 235843.44 235843.44 70.694019 70.694019 Loop time of 11.276 on 1 procs for 1000 steps with 4000 atoms Performance: 7.662 ns/day, 3.132 hours/ns, 88.684 timesteps/s, 354.736 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.992 | 10.992 | 10.992 | 0.0 | 97.48 Neigh | 0.12688 | 0.12688 | 0.12688 | 0.0 | 1.13 Comm | 0.028802 | 0.028802 | 0.028802 | 0.0 | 0.26 Output | 8.0672e-05 | 8.0672e-05 | 8.0672e-05 | 0.0 | 0.00 Modify | 0.1171 | 0.1171 | 0.1171 | 0.0 | 1.04 Other | | 0.01158 | | | 0.10 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: 812452 ave 812452 max 812452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812452 Ave neighs/atom = 203.113 Neighbor list builds = 6 Dangerous builds = 0 235706.989604939 LAMMPS calculation completed