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_EtesamiAsadi_2018_Fe__SM_267016608755_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 -30.7091 0) to (15.3531 30.7091 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.70592 3.70592 2.851 Created 117 atoms create_atoms CPU = 0.0001719 secs 117 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.70592 3.70592 2.851 Created 117 atoms create_atoms CPU = 4.60148e-05 secs 117 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 ghost atom cutoff = 6 binsize = 3, bins = 6 21 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 = 228 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 ghost atom cutoff = 6 binsize = 3, bins = 6 21 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) = 10.32 | 10.32 | 10.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -966.41781 0 -966.41781 -5770.406 25 0 -971.55394 0 -971.55394 -17085.808 Loop time of 0.107054 on 1 procs for 25 steps with 228 atoms 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -966.417808352 -971.553113759 -971.553938441 Force two-norm initial, final = 11.9929 0.0770823 Force max component initial, final = 5.48844 0.0126978 Final line search alpha, max atom move = 0.925808 0.0117557 Iterations, force evaluations = 25 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10603 | 0.10603 | 0.10603 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000458 | | | 0.43 Nlocal: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2187 ave 2187 max 2187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 63.9474 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.32 | 10.32 | 10.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -971.55394 0 -971.55394 -17085.808 2688.3758 35 0 -971.77271 0 -971.77271 499.37126 2660.1989 Loop time of 0.0284681 on 1 procs for 10 steps with 228 atoms 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -971.553938441 -971.772307051 -971.772708487 Force two-norm initial, final = 49.4414 0.64484 Force max component initial, final = 42.8794 0.514869 Final line search alpha, max atom move = 0.000758628 0.000390594 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027859 | 0.027859 | 0.027859 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004644 | | | 1.63 Nlocal: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 63.9123 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 ghost atom cutoff = 6 binsize = 3, bins = 6 21 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) = 9.193 | 9.193 | 9.193 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -971.77271 0 -971.77271 499.37126 Loop time of 9.53674e-07 on 1 procs for 0 steps with 228 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: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7298 ave 7298 max 7298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14596 ave 14596 max 14596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14596 Ave neighs/atom = 64.0175 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) = 9.193 | 9.193 | 9.193 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 -971.77271 -971.77271 15.334143 61.418122 2.8246074 499.37126 499.37126 -197.02937 2002.3664 -307.22319 2.2574778 163.3682 Loop time of 9.53674e-07 on 1 procs for 0 steps with 228 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: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2227 ave 2227 max 2227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7298 ave 7298 max 7298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14596 ave 14596 max 14596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14596 Ave neighs/atom = 64.0175 Neighbor list builds = 0 Dangerous builds = 0 228 -971.77270848662 eV 2.25747776909085 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00