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 -29.4614 0) to (14.7293 29.4614 2.88865) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.39906 3.39906 2.88865 Created 106 atoms create_atoms CPU = 0.00019002 secs 106 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.39906 3.39906 2.88865 Created 106 atoms create_atoms CPU = 4.00543e-05 secs 106 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 = 6 23 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 8 atoms, new total = 204 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 = 6 23 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) = 4.256 | 4.256 | 4.256 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -839.51143 0 -839.51143 -6697.2948 48 0 -846.35599 0 -846.35599 -25134.305 Loop time of 0.403469 on 1 procs for 48 steps with 204 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -839.511429324 -846.355182451 -846.355994052 Force two-norm initial, final = 10.6223 0.130616 Force max component initial, final = 2.89583 0.0255368 Final line search alpha, max atom move = 1 0.0255368 Iterations, force evaluations = 48 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40176 | 0.40176 | 0.40176 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006945 | | | 0.17 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1665 ave 1665 max 1665 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: 11528 ave 11528 max 11528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11528 Ave neighs/atom = 56.5098 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.256 | 4.256 | 4.256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -846.35599 0 -846.35599 -25134.305 2507.0255 59 0 -846.66801 0 -846.66801 -1226.263 2471.0102 Loop time of 0.091907 on 1 procs for 11 steps with 204 atoms 108.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -846.355994052 -846.667792205 -846.66800606 Force two-norm initial, final = 59.3545 0.318591 Force max component initial, final = 46.7209 0.0875645 Final line search alpha, max atom move = 0.000885658 7.75522e-05 Iterations, force evaluations = 11 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091068 | 0.091068 | 0.091068 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006454 | | | 0.70 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1665 ave 1665 max 1665 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: 11696 ave 11696 max 11696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11696 Ave neighs/atom = 57.3333 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 = 6 23 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) = 3.887 | 3.887 | 3.887 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -846.66801 0 -846.66801 -1226.263 Loop time of 1.19209e-06 on 1 procs for 0 steps with 204 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 | | 1.192e-06 | | |100.00 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1665 ave 1665 max 1665 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: 11720 ave 11720 max 11720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11720 Ave neighs/atom = 57.451 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) = 3.887 | 3.887 | 3.887 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 -846.66801 -846.66801 14.596267 58.92282 2.87309 -1226.263 -1226.263 -56.26327 -3652.569 30.04322 2.3723245 143.54071 Loop time of 1.19209e-06 on 1 procs for 0 steps with 204 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 | | 1.192e-06 | | |100.00 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1665 ave 1665 max 1665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11720 ave 11720 max 11720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11720 Ave neighs/atom = 57.451 Neighbor list builds = 0 Dangerous builds = 0 204 -846.66800606046 eV 2.37232454681403 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00