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 = 2.88865 2.88865 2.88865 Created orthogonal box = (0 -37.8871 0) to (26.7882 37.8871 4.08516) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98385 4.84566 4.08516 Created 345 atoms create_atoms CPU = 0.000374079 secs 345 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98385 4.84566 4.08516 Created 345 atoms create_atoms CPU = 0.000233173 secs 345 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 = 11 29 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 7 atoms, new total = 683 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 = 11 29 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) = 4.374 | 4.374 | 4.374 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2801.6093 0 -2801.6093 10632.388 38 0 -2839.9423 0 -2839.9423 -8394.3498 Loop time of 1.21663 on 1 procs for 38 steps with 683 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2801.60925084 -2839.93961929 -2839.94229571 Force two-norm initial, final = 69.9877 0.203945 Force max component initial, final = 21.7921 0.0315846 Final line search alpha, max atom move = 1 0.0315846 Iterations, force evaluations = 38 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.214 | 1.214 | 1.214 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001188 | | | 0.10 Nlocal: 683 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3160 ave 3160 max 3160 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: 39132 ave 39132 max 39132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39132 Ave neighs/atom = 57.2943 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.374 | 4.374 | 4.374 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -2839.9423 0 -2839.9423 -8394.3498 8292.2882 41 0 -2840.015 0 -2840.015 -2090.6457 8262.6093 Loop time of 0.0804012 on 1 procs for 3 steps with 683 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2839.94229571 -2840.0128605 -2840.01498574 Force two-norm initial, final = 54.9692 2.44076 Force max component initial, final = 46.555 2.4176 Final line search alpha, max atom move = 0.000123064 0.000297519 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079996 | 0.079996 | 0.079996 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002985 | | | 0.37 Nlocal: 683 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 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: 39284 ave 39284 max 39284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39284 Ave neighs/atom = 57.5168 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 = 11 29 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) = 4.005 | 4.005 | 4.005 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2840.015 0 -2840.015 -2090.6457 Loop time of 9.53674e-07 on 1 procs for 0 steps with 683 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: 683 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135 ave 3135 max 3135 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: 39288 ave 39288 max 39288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39288 Ave neighs/atom = 57.5227 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) = 4.005 | 4.005 | 4.005 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 -2840.015 -2840.015 26.759702 75.774244 4.0748755 -2090.6457 -2090.6457 468.28977 -6779.0683 38.841486 2.2873136 356.76495 Loop time of 9.53674e-07 on 1 procs for 0 steps with 683 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: 683 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19644 ave 19644 max 19644 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39288 ave 39288 max 39288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39288 Ave neighs/atom = 57.5227 Neighbor list builds = 0 Dangerous builds = 0 683 -2840.01498573781 eV 2.2873135755947 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01