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_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -30.3094 0) to (30.3065 30.3094 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.02299 4.02299 2.851 Created 227 atoms create_atoms CPU = 0.000212193 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.02299 4.02299 2.851 Created 227 atoms create_atoms CPU = 7.39098e-05 secs 227 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 19 1 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 6 atoms, new total = 448 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 19 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1756.3374 0 -1756.3374 122382.09 126 0 -1909.5774 0 -1909.5774 -8813.2742 Loop time of 1.13397 on 1 procs for 126 steps with 448 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1756.33739547 -1909.57560318 -1909.57739721 Force two-norm initial, final = 341.172 0.187211 Force max component initial, final = 150.077 0.073519 Final line search alpha, max atom move = 1 0.073519 Iterations, force evaluations = 126 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1243 | 1.1243 | 1.1243 | 0.0 | 99.15 Neigh | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.10 Comm | 0.0055008 | 0.0055008 | 0.0055008 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003014 | | | 0.27 Nlocal: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47850 ave 47850 max 47850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47850 Ave neighs/atom = 106.808 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 : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126 0 -1909.5774 0 -1909.5774 -8813.2742 5237.6922 135 0 -1909.7328 0 -1909.7328 -1339.3988 5214.142 Loop time of 0.069015 on 1 procs for 9 steps with 448 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1909.57739721 -1909.73276119 -1909.7327768 Force two-norm initial, final = 40.1926 0.589345 Force max component initial, final = 40.0439 0.438457 Final line search alpha, max atom move = 0.0113408 0.00497247 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067855 | 0.067855 | 0.067855 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008829 | | | 1.28 Nlocal: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24045 ave 24045 max 24045 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48090 ave 48090 max 48090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48090 Ave neighs/atom = 107.344 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 19 1 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy 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) = 9.861 | 9.861 | 9.861 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1909.7328 0 -1909.7328 -1339.3988 Loop time of 9.53674e-07 on 1 procs for 0 steps with 448 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: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23983 ave 23983 max 23983 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47966 ave 47966 max 47966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47966 Ave neighs/atom = 107.067 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) = 9.861 | 9.861 | 9.861 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 -1909.7328 -1909.7328 30.412248 60.618748 2.8283123 -1339.3988 -1339.3988 -135.19711 -3787.5202 -95.479128 2.318396 152.10488 Loop time of 2.14577e-06 on 1 procs for 0 steps with 448 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: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23983 ave 23983 max 23983 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47966 ave 47966 max 47966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47966 Ave neighs/atom = 107.067 Neighbor list builds = 0 Dangerous builds = 0 448 -1909.73277679591 eV 2.31839598708476 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01