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 -52.5727 0) to (26.2849 52.5727 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.02004 4.02004 2.851 Created 341 atoms create_atoms CPU = 0.000252962 secs 341 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.02004 4.02004 2.851 Created 341 atoms create_atoms CPU = 0.000109911 secs 341 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 = 9 33 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 = 676 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 = 9 33 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) = 11.62 | 11.62 | 11.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2807.1014 0 -2807.1014 42188.325 26 0 -2885.7537 0 -2885.7537 -5743.3018 Loop time of 0.296353 on 1 procs for 26 steps with 676 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2807.10137733 -2885.75137831 -2885.75372488 Force two-norm initial, final = 242.949 0.176051 Force max component initial, final = 95.0075 0.0437057 Final line search alpha, max atom move = 1 0.0437057 Iterations, force evaluations = 26 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2939 | 0.2939 | 0.2939 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008657 | | | 0.29 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5559 ave 5559 max 5559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37345 ave 37345 max 37345 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74690 ave 74690 max 74690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74690 Ave neighs/atom = 110.488 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.62 | 11.62 | 11.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -2885.7537 0 -2885.7537 -5743.3018 7879.4 32 0 -2885.846 0 -2885.846 -1026.1493 7857.1598 Loop time of 0.054497 on 1 procs for 6 steps with 676 atoms 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2885.75372488 -2885.84599889 -2885.84603614 Force two-norm initial, final = 37.8936 0.478515 Force max component initial, final = 37.7511 0.437216 Final line search alpha, max atom move = 0.000944987 0.000413164 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053463 | 0.053463 | 0.053463 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007789 | | | 1.43 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5569 ave 5569 max 5569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37160 ave 37160 max 37160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74320 ave 74320 max 74320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74320 Ave neighs/atom = 109.941 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 = 9 33 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) = 10.49 | 10.49 | 10.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2885.846 0 -2885.846 -1026.1493 Loop time of 1.19209e-06 on 1 procs for 0 steps with 676 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: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5577 ave 5577 max 5577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37179 ave 37179 max 37179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 109.997 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) = 10.49 | 10.49 | 10.49 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 -2885.846 -2885.846 26.342206 105.14531 2.8367662 -1026.1493 -1026.1493 2.3847364 -2992.1238 -88.708962 2.3214389 162.87726 Loop time of 9.53674e-07 on 1 procs for 0 steps with 676 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: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5577 ave 5577 max 5577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37179 ave 37179 max 37179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74358 ave 74358 max 74358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74358 Ave neighs/atom = 109.997 Neighbor list builds = 0 Dangerous builds = 0 676 -2885.8460361356 eV 2.3214388543434 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00