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 = 3.60843 3.60843 3.60843 Created orthogonal box = (0 -46.214 0) to (23.1052 46.214 3.60843) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.07188 5.07188 3.60843 Created 330 atoms create_atoms CPU = 0.000252962 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.07188 5.07188 3.60843 Created 330 atoms create_atoms CPU = 0.000118017 secs 330 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 = 8 31 2 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 5 atoms, new total = 655 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 = 8 31 2 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) = 11.31 | 11.31 | 11.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2741.9267 0 -2741.9267 17366.093 70 0 -2779.7121 0 -2779.7121 1025.5872 Loop time of 1.20125 on 1 procs for 70 steps with 655 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2741.92670986 -2779.70964145 -2779.71205015 Force two-norm initial, final = 34.9882 0.13171 Force max component initial, final = 10.8552 0.0340861 Final line search alpha, max atom move = 1 0.0340861 Iterations, force evaluations = 70 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1935 | 1.1935 | 1.1935 | 0.0 | 99.36 Neigh | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 0.15 Comm | 0.0033832 | 0.0033832 | 0.0033832 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002515 | | | 0.21 Nlocal: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3877 ave 3877 max 3877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25290 ave 25290 max 25290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50580 ave 50580 max 50580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50580 Ave neighs/atom = 77.2214 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.31 | 11.31 | 11.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -2779.7121 0 -2779.7121 1025.5872 7706.0579 77 0 -2779.8535 0 -2779.8535 -661.00108 7713.4829 Loop time of 0.091397 on 1 procs for 7 steps with 655 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2779.71205015 -2779.85277779 -2779.85345223 Force two-norm initial, final = 33.09 0.273732 Force max component initial, final = 25.4431 0.0578945 Final line search alpha, max atom move = 0.000562365 3.25579e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090341 | 0.090341 | 0.090341 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008361 | | | 0.91 Nlocal: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25384 ave 25384 max 25384 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50768 ave 50768 max 50768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50768 Ave neighs/atom = 77.5084 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 = 8 31 2 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) = 10.18 | 10.18 | 10.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2779.8535 0 -2779.8535 -661.00108 Loop time of 1.90735e-06 on 1 procs for 0 steps with 655 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: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3861 ave 3861 max 3861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25389 ave 25389 max 25389 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50778 ave 50778 max 50778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50778 Ave neighs/atom = 77.5237 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) = 10.18 | 10.18 | 10.18 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 -2779.8535 -2779.8535 22.979492 92.428095 3.6316677 -661.00108 -661.00108 0.76433385 -1978.3073 -5.460231 2.2817283 155.62034 Loop time of 2.14577e-06 on 1 procs for 0 steps with 655 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: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3861 ave 3861 max 3861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25389 ave 25389 max 25389 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50778 ave 50778 max 50778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50778 Ave neighs/atom = 77.5237 Neighbor list builds = 0 Dangerous builds = 0 655 -2779.85345223004 eV 2.28172829971661 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01