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_AsadiZaeemNouranian_2015_Fe__SM_042630680993_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 = 0.000175953 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 4 atoms, new total = 230 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 -972.56828 0 -972.56828 5878.8256 16 0 -980.16795 0 -980.16795 -4766.7504 Loop time of 0.0809021 on 1 procs for 16 steps with 230 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -972.568279673 -980.167007938 -980.167952293 Force two-norm initial, final = 17.0884 0.0887708 Force max component initial, final = 6.44502 0.0210233 Final line search alpha, max atom move = 1 0.0210233 Iterations, force evaluations = 16 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080169 | 0.080169 | 0.080169 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003026 | | | 0.37 Nlocal: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14844 Ave neighs/atom = 64.5391 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 : 16 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 16 0 -980.16795 0 -980.16795 -4766.7504 2688.3762 24 0 -980.24436 0 -980.24436 3255.1412 2675.1242 Loop time of 0.033823 on 1 procs for 8 steps with 230 atoms 118.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -980.167952293 -980.244092362 -980.244363981 Force two-norm initial, final = 22.875 0.36567 Force max component initial, final = 22.2503 0.240493 Final line search alpha, max atom move = 0.00122537 0.000294692 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033198 | 0.033198 | 0.033198 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004785 | | | 1.41 Nlocal: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14860 ave 14860 max 14860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14860 Ave neighs/atom = 64.6087 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) = 9.199 | 9.199 | 9.199 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -980.24436 0 -980.24436 3255.1412 Loop time of 1.90735e-06 on 1 procs for 0 steps with 230 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 | | 1.907e-06 | | |100.00 Nlocal: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7436 ave 7436 max 7436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 64.6609 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) = 9.199 | 9.199 | 9.199 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 -980.24436 -980.24436 15.391896 61.418125 2.829797 3255.1412 3255.1412 144.3989 9500.1906 120.8341 2.2810183 210.78935 Loop time of 9.53674e-07 on 1 procs for 0 steps with 230 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: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2220 ave 2220 max 2220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7436 ave 7436 max 7436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14872 ave 14872 max 14872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14872 Ave neighs/atom = 64.6609 Neighbor list builds = 0 Dangerous builds = 0 230 -980.244363980862 eV 2.28101828399737 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00