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 -49.701 0) to (24.8491 49.701 2.88865) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.02958 4.02958 2.88865 Created 298 atoms create_atoms CPU = 0.000235081 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.02958 4.02958 2.88865 Created 298 atoms create_atoms CPU = 0.000109911 secs 298 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 = 10 38 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 4 atoms, new total = 592 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 = 10 38 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) = 4.356 | 4.356 | 4.356 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2415.1972 0 -2415.1972 25182.2 41 0 -2463.051 0 -2463.051 5107.6753 Loop time of 0.997624 on 1 procs for 41 steps with 592 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2415.19717339 -2463.04861372 -2463.05096692 Force two-norm initial, final = 71.2925 0.203547 Force max component initial, final = 18.09 0.0471021 Final line search alpha, max atom move = 1 0.0471021 Iterations, force evaluations = 41 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99453 | 0.99453 | 0.99453 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018914 | 0.0018914 | 0.0018914 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001202 | | | 0.12 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4093 ave 4093 max 4093 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: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 57.8108 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.356 | 4.356 | 4.356 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -2463.051 0 -2463.051 5107.6753 7135.0954 42 0 -2463.051 0 -2463.051 5047.8378 7135.3613 Loop time of 0.0304379 on 1 procs for 1 steps with 592 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2463.05096692 -2463.05096692 -2463.05098093 Force two-norm initial, final = 0.302075 0.337927 Force max component initial, final = 0.20627 0.24701 Final line search alpha, max atom move = 0.00484802 0.00119751 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030239 | 0.030239 | 0.030239 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001421 | | | 0.47 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 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: 34116 ave 34116 max 34116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34116 Ave neighs/atom = 57.6284 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 = 10 38 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) = 3.988 | 3.988 | 3.988 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2463.051 0 -2463.051 5047.8378 Loop time of 9.53674e-07 on 1 procs for 0 steps with 592 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: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 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: 34116 ave 34116 max 34116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34116 Ave neighs/atom = 57.6284 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) = 3.988 | 3.988 | 3.988 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 -2463.051 -2463.051 24.848417 99.402057 2.8888292 5047.8378 5047.8378 -24.657419 15223.638 -55.467145 2.3248253 299.47791 Loop time of 9.53674e-07 on 1 procs for 0 steps with 592 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: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17058 ave 17058 max 17058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34116 ave 34116 max 34116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34116 Ave neighs/atom = 57.6284 Neighbor list builds = 0 Dangerous builds = 0 592 -2463.05098092714 eV 2.32482532533466 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01