LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6473074 3.6473074 3.6473074 Created orthogonal box = (0.0000000 -36.473074 0.0000000) to (18.236537 36.473074 3.6473074) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1062303 5.1062303 3.6473074 Created 200 atoms using lattice units in orthogonal box = (0.0000000 -36.473074 0.0000000) to (18.236537 36.473074 3.6473074) create_atoms CPU = 0.001 seconds 200 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1062303 5.1062303 3.6473074 Created 202 atoms using lattice units in orthogonal box = (0.0000000 -36.473074 0.0000000) to (18.236537 36.473074 3.6473074) create_atoms CPU = 0.000 seconds 202 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 7 28 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 400 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_473463498269_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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 7 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.304 | 4.304 | 4.304 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1597.7405 0 -1597.7405 38491.301 27 0 -1652.2366 0 -1652.2366 6672.763 Loop time of 0.781954 on 1 procs for 27 steps with 400 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1597.74054575217 -1652.23526581261 -1652.23661518501 Force two-norm initial, final = 118.56126 0.15096731 Force max component initial, final = 39.425891 0.042481190 Final line search alpha, max atom move = 1.0000000 0.042481190 Iterations, force evaluations = 27 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7797 | 0.7797 | 0.7797 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001194 | | | 0.15 Nlocal: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163.00 ave 2163 max 2163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21528.0 ave 21528 max 21528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21528 Ave neighs/atom = 53.820000 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.304 | 4.304 | 4.304 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -1652.2366 0 -1652.2366 6672.763 4851.9587 34 0 -1652.38 0 -1652.38 312.03087 4870.8166 Loop time of 0.166399 on 1 procs for 7 steps with 400 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1652.23661518501 -1652.37953203416 -1652.37997569217 Force two-norm initial, final = 47.913327 1.9346045 Force max component initial, final = 39.045858 1.7620711 Final line search alpha, max atom move = 0.00047553461 0.00083792577 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16454 | 0.16454 | 0.16454 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027605 | 0.00027605 | 0.00027605 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001582 | | | 0.95 Nlocal: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151.00 ave 2151 max 2151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21488.0 ave 21488 max 21488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21488 Ave neighs/atom = 53.720000 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.936 | 3.936 | 3.936 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1652.38 0 -1652.38 312.03087 Loop time of 1.761e-06 on 1 procs for 0 steps with 400 atoms 113.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.761e-06 | | |100.00 Nlocal: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163.00 ave 2163 max 2163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21448.0 ave 21448 max 21448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21448 Ave neighs/atom = 53.620000 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.936 | 3.936 | 3.936 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -1652.38 -1652.38 18.163054 73.208932 3.6631006 312.03087 312.03087 200.7454 153.23263 582.11458 2.3406024 73.163265 Loop time of 1.556e-06 on 1 procs for 0 steps with 400 atoms 128.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.556e-06 | | |100.00 Nlocal: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163.00 ave 2163 max 2163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10724.0 ave 10724 max 10724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21448.0 ave 21448 max 21448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21448 Ave neighs/atom = 53.620000 Neighbor list builds = 0 Dangerous builds = 0 400 -1652.37997569217 eV 2.34060242315001 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01