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 -49.3836 0) to (20.1596 49.3836 6.98349) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8383 4.27966 4.65566 Created 601 atoms create_atoms CPU = 0.000295877 secs 601 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8383 4.27966 4.65566 Created 601 atoms create_atoms CPU = 0.000164986 secs 601 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 = 7 31 3 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 0 atoms, new total = 1202 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 = 7 31 3 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) = 13.62 | 13.62 | 13.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4717.5882 0 -4717.5882 129329.33 118 0 -5121.7614 0 -5121.7614 10371.8 Loop time of 2.59412 on 1 procs for 118 steps with 1202 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4717.58815964 -5121.75682299 -5121.76141053 Force two-norm initial, final = 588.128 0.329664 Force max component initial, final = 144.954 0.104112 Final line search alpha, max atom move = 0.7465 0.0777194 Iterations, force evaluations = 118 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5758 | 2.5758 | 2.5758 | 0.0 | 99.29 Neigh | 0.003103 | 0.003103 | 0.003103 | 0.0 | 0.12 Comm | 0.008909 | 0.008909 | 0.008909 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006304 | | | 0.24 Nlocal: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5492 ave 5492 max 5492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65924 ave 65924 max 65924 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131848 ave 131848 max 131848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131848 Ave neighs/atom = 109.691 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 : 118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.62 | 13.62 | 13.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118 0 -5121.7614 0 -5121.7614 10371.8 13904.872 121 0 -5121.8613 0 -5121.8613 4590.7036 13951.709 Loop time of 0.0792849 on 1 procs for 3 steps with 1202 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5121.76141053 -5121.8609115 -5121.86127711 Force two-norm initial, final = 83.0702 0.347209 Force max component initial, final = 63.5648 0.11789 Final line search alpha, max atom move = 0.000354928 4.18423e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078398 | 0.078398 | 0.078398 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007069 | | | 0.89 Nlocal: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5128 ave 5128 max 5128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65954 ave 65954 max 65954 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131908 ave 131908 max 131908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131908 Ave neighs/atom = 109.74 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 = 7 31 3 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) = 12.49 | 12.49 | 12.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5121.8613 0 -5121.8613 4590.7036 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1202 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: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5121 ave 5121 max 5121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65898 ave 65898 max 65898 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131796 ave 131796 max 131796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131796 Ave neighs/atom = 109.647 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) = 12.49 | 12.49 | 12.49 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 -5121.8613 -5121.8613 20.186582 98.767165 6.9976471 4590.7036 4590.7036 0.74924577 13774.477 -3.1154764 2.2636533 716.16689 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1202 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: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5121 ave 5121 max 5121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65898 ave 65898 max 65898 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131796 ave 131796 max 131796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131796 Ave neighs/atom = 109.647 Neighbor list builds = 0 Dangerous builds = 0 1202 -5121.86127711454 eV 2.26365328094096 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02