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 -46.4263 0) to (10.9419 46.4263 5.15807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.07885 5.15807 5.15807 Created 218 atoms create_atoms CPU = 0.000371933 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.07885 5.15807 5.15807 Created 218 atoms create_atoms CPU = 0.000143051 secs 218 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 = 5 35 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 6 atoms, new total = 430 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 = 5 35 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) = 4.342 | 4.342 | 4.342 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1747.1796 0 -1747.1796 14638.587 53 0 -1776.5439 0 -1776.5439 -745.97634 Loop time of 0.626303 on 1 procs for 53 steps with 430 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1747.17960631 -1776.54262842 -1776.54389382 Force two-norm initial, final = 51.0379 0.389709 Force max component initial, final = 16.5014 0.226903 Final line search alpha, max atom move = 0.928037 0.210575 Iterations, force evaluations = 53 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6224 | 0.6224 | 0.6224 | 0.0 | 99.38 Neigh | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.14 Comm | 0.0018244 | 0.0018244 | 0.0018244 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001182 | | | 0.19 Nlocal: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2678 ave 2678 max 2678 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: 23016 ave 23016 max 23016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23016 Ave neighs/atom = 53.5256 Neighbor list builds = 1 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.342 | 4.342 | 4.342 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -1776.5439 0 -1776.5439 -745.97634 5240.5271 54 0 -1776.5449 0 -1776.5449 200.71037 5237.4665 Loop time of 0.0167179 on 1 procs for 1 steps with 430 atoms 119.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1776.54389382 -1776.54389382 -1776.54490345 Force two-norm initial, final = 4.86625 0.44068 Force max component initial, final = 3.5689 0.22943 Final line search alpha, max atom move = 0.000280198 6.42858e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016557 | 0.016557 | 0.016557 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000124 | | | 0.74 Nlocal: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 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: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 53.6558 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 = 5 35 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) = 3.973 | 3.973 | 3.973 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1776.5449 0 -1776.5449 200.71037 Loop time of 9.53674e-07 on 1 procs for 0 steps with 430 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: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 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: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 53.6558 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) = 3.973 | 3.973 | 3.973 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 -1776.5449 -1776.5449 10.938859 92.852583 5.1565027 200.71037 200.71037 49.581973 585.24376 -32.694614 2.3695679 97.517253 Loop time of 9.53674e-07 on 1 procs for 0 steps with 430 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: 430 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11536 ave 11536 max 11536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23072 ave 23072 max 23072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23072 Ave neighs/atom = 53.6558 Neighbor list builds = 0 Dangerous builds = 0 430 -1776.5449034467 eV 2.36956787701045 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00