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 -54.4897 0) to (38.5275 54.4897 5.10309) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08329 5.25743 5.10309 Created 916 atoms create_atoms CPU = 0.000627995 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08329 5.25743 5.10309 Created 916 atoms create_atoms CPU = 0.000483036 secs 916 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 = 13 37 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 16 atoms, new total = 1816 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 = 13 37 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) = 14.12 | 14.12 | 14.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7646.3501 0 -7646.3501 8654.0562 57 0 -7710.6395 0 -7710.6395 -4115.0188 Loop time of 2.27949 on 1 procs for 57 steps with 1816 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7646.35010511 -7710.63194599 -7710.63947163 Force two-norm initial, final = 50.7154 0.243685 Force max component initial, final = 8.92122 0.0263921 Final line search alpha, max atom move = 1 0.0263921 Iterations, force evaluations = 57 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2651 | 2.2651 | 2.2651 | 0.0 | 99.37 Neigh | 0.0049469 | 0.0049469 | 0.0049469 | 0.0 | 0.22 Comm | 0.0053418 | 0.0053418 | 0.0053418 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004102 | | | 0.18 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70392 ave 70392 max 70392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140784 ave 140784 max 140784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140784 Ave neighs/atom = 77.5242 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.12 | 14.12 | 14.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -7710.6395 0 -7710.6395 -4115.0188 21426.346 60 0 -7710.6873 0 -7710.6873 -4377.1586 21429.571 Loop time of 0.150037 on 1 procs for 3 steps with 1816 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7710.63947163 -7710.68713802 -7710.68726458 Force two-norm initial, final = 45.6035 0.269068 Force max component initial, final = 36.5567 0.0357054 Final line search alpha, max atom move = 0.000314012 1.12119e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14878 | 0.14878 | 0.14878 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009704 | | | 0.65 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70512 ave 70512 max 70512 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141024 ave 141024 max 141024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141024 Ave neighs/atom = 77.6564 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 = 13 37 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) = 12.99 | 12.99 | 12.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7710.6873 0 -7710.6873 -4377.1586 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7445 ave 7445 max 7445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70500 ave 70500 max 70500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141000 ave 141000 max 141000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141000 Ave neighs/atom = 77.6432 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) = 12.99 | 12.99 | 12.99 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 -7710.6873 -7710.6873 38.587667 108.97938 5.0958967 -4377.1586 -4377.1586 -1.3448892 -13127.465 -2.6657445 2.3565228 804.34995 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7445 ave 7445 max 7445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70500 ave 70500 max 70500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141000 ave 141000 max 141000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141000 Ave neighs/atom = 77.6432 Neighbor list builds = 0 Dangerous builds = 0 1816 -7710.68726458293 eV 2.3565228056799 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02