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 -56.3691 0) to (28.1827 56.3691 3.60843) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08213 5.08213 3.60843 Created 490 atoms create_atoms CPU = 0.000224113 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08213 5.08213 3.60843 Created 490 atoms create_atoms CPU = 0.000128031 secs 490 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 = 10 38 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 = 975 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 = 10 38 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) = 11.96 | 11.96 | 11.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4093.3312 0 -4093.3312 14565.819 70 0 -4140.7488 0 -4140.7488 751.63464 Loop time of 1.59458 on 1 procs for 70 steps with 975 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4093.33116592 -4140.74497327 -4140.74879845 Force two-norm initial, final = 38.2714 0.182358 Force max component initial, final = 10.8447 0.0499767 Final line search alpha, max atom move = 1 0.0499767 Iterations, force evaluations = 70 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5844 | 1.5844 | 1.5844 | 0.0 | 99.36 Neigh | 0.0026059 | 0.0026059 | 0.0026059 | 0.0 | 0.16 Comm | 0.0043297 | 0.0043297 | 0.0043297 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003209 | | | 0.20 Nlocal: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5193 ave 5193 max 5193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37698 ave 37698 max 37698 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75396 ave 75396 max 75396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75396 Ave neighs/atom = 77.3292 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) = 11.96 | 11.96 | 11.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -4140.7488 0 -4140.7488 751.63464 11464.949 76 0 -4140.88 0 -4140.88 -628.97827 11474.066 Loop time of 0.118303 on 1 procs for 6 steps with 975 atoms 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4140.74879845 -4140.8799364 -4140.87999083 Force two-norm initial, final = 39.0012 0.300712 Force max component initial, final = 30.1138 0.131583 Final line search alpha, max atom move = 0.00178535 0.000234921 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11708 | 0.11708 | 0.11708 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000968 | | | 0.82 Nlocal: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5185 ave 5185 max 5185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37844 ave 37844 max 37844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75688 ave 75688 max 75688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75688 Ave neighs/atom = 77.6287 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 = 10 38 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) = 10.83 | 10.83 | 10.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4140.88 0 -4140.88 -628.97827 Loop time of 1.90735e-06 on 1 procs for 0 steps with 975 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: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5193 ave 5193 max 5193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37850 ave 37850 max 37850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75700 ave 75700 max 75700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75700 Ave neighs/atom = 77.641 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) = 10.83 | 10.83 | 10.83 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 -4140.88 -4140.88 28.06189 112.73814 3.6268496 -628.97827 -628.97827 -1.369108 -1867.0984 -18.467332 2.2853729 153.55588 Loop time of 9.53674e-07 on 1 procs for 0 steps with 975 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: 975 ave 975 max 975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5193 ave 5193 max 5193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37850 ave 37850 max 37850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75700 ave 75700 max 75700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75700 Ave neighs/atom = 77.641 Neighbor list builds = 0 Dangerous builds = 0 975 -4140.87999082844 eV 2.28537285778919 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01