LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) 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 7 Aug 2019 # Lattice spacing in x,y,z = 3.64731 3.64731 3.64731 Created orthogonal box = (0 -41.2682 0) to (6.31732 41.2682 8.93404) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.31732 5.15807 5.95603 Created 198 atoms create_atoms CPU = 0.000281811 secs 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.31732 5.15807 5.95603 Created 198 atoms create_atoms CPU = 7.70092e-05 secs 198 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 = 3 31 4 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 12 atoms, new total = 384 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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 = 3 31 4 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 -1594.0393 0 -1594.0393 -142.6872 1 0 -1594.0401 0 -1594.0401 -143.49339 Loop time of 0.0444062 on 1 procs for 1 steps with 384 atoms 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1594.0393141 -1594.0393141 -1594.0401268 Force two-norm initial, final = 0.137959 0.0421235 Force max component initial, final = 0.0351976 0.0111538 Final line search alpha, max atom move = 1 0.0111538 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044244 | 0.044244 | 0.044244 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.297e-05 | | | 0.19 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 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: 20736 ave 20736 max 20736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20736 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1 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 1 0 -1594.0401 0 -1594.0401 -143.49339 4658.2921 2 0 -1594.0401 0 -1594.0401 -61.408597 4658.0572 Loop time of 0.0676661 on 1 procs for 1 steps with 384 atoms 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1594.0401268 -1594.0401268 -1594.0401339 Force two-norm initial, final = 0.392209 0.0534614 Force max component initial, final = 0.303589 0.0274581 Final line search alpha, max atom move = 0.00329392 9.04451e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067215 | 0.067215 | 0.067215 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000386 | | | 0.57 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 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: 20736 ave 20736 max 20736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20736 Ave neighs/atom = 54 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 = 3 31 4 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) = 3.935 | 3.935 | 3.935 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1594.0401 0 -1594.0401 -61.408597 Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 9.537e-07 | | |100.00 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 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: 20736 ave 20736 max 20736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20736 Ave neighs/atom = 54 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) = 3.935 | 3.935 | 3.935 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 -1594.0401 -1594.0401 6.3171795 82.53644 8.9337926 -61.408597 -61.408597 9.4442403 -187.40432 -6.2657062 2.5789731 0.00027456048 Loop time of 2.14577e-06 on 1 procs for 0 steps with 384 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 2.146e-06 | | |100.00 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10368 ave 10368 max 10368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20736 ave 20736 max 20736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20736 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 384 -1594.04013389969 eV 2.57897308207536 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00