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 -39.1976 0) to (10.6675 39.1976 6.9835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57177 4.35497 4.65566 Created 254 atoms create_atoms CPU = 0.000263929 secs 254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57177 4.35497 4.65566 Created 254 atoms create_atoms CPU = 0.000136852 secs 254 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 = 4 27 3 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 8 atoms, new total = 500 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 = 4 27 3 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) = 10.99 | 10.99 | 10.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2109.0195 0 -2109.0195 11432.416 61 0 -2134.9631 0 -2134.9631 -4130.8284 Loop time of 0.630119 on 1 procs for 61 steps with 500 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2109.01950146 -2134.96139534 -2134.96305646 Force two-norm initial, final = 63.1938 0.128431 Force max component initial, final = 22.6413 0.031443 Final line search alpha, max atom move = 1 0.031443 Iterations, force evaluations = 61 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62488 | 0.62488 | 0.62488 | 0.0 | 99.17 Neigh | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.24 Comm | 0.0020618 | 0.0020618 | 0.0020618 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001681 | | | 0.27 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2796 ave 2796 max 2796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16146 ave 16146 max 16146 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32292 ave 32292 max 32292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32292 Ave neighs/atom = 64.584 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -2134.9631 0 -2134.9631 -4130.8284 5840.1472 63 0 -2134.9869 0 -2134.9869 198.2683 5825.3366 Loop time of 0.0245681 on 1 procs for 2 steps with 500 atoms 122.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2134.96305646 -2134.98539254 -2134.98692311 Force two-norm initial, final = 26.4961 0.377159 Force max component initial, final = 19.7028 0.269212 Final line search alpha, max atom move = 0.000189549 5.10288e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024249 | 0.024249 | 0.024249 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000246 | | | 1.00 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2789 ave 2789 max 2789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16144 ave 16144 max 16144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32288 ave 32288 max 32288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32288 Ave neighs/atom = 64.576 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 = 4 27 3 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) = 9.867 | 9.867 | 9.867 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2134.9869 0 -2134.9869 198.2683 Loop time of 1.90735e-06 on 1 procs for 0 steps with 500 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: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2789 ave 2789 max 2789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16152 ave 16152 max 16152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32304 ave 32304 max 32304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32304 Ave neighs/atom = 64.608 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) = 9.867 | 9.867 | 9.867 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 -2134.9869 -2134.9869 10.652984 78.395243 6.9752539 198.2683 198.2683 -62.861117 583.71048 73.955538 2.265875 508.73463 Loop time of 1.90735e-06 on 1 procs for 0 steps with 500 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: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2789 ave 2789 max 2789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16152 ave 16152 max 16152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32304 ave 32304 max 32304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32304 Ave neighs/atom = 64.608 Neighbor list builds = 0 Dangerous builds = 0 500 -2134.98692310657 eV 2.26587499134853 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00