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 = 3.60434 3.60434 3.60434 Created orthogonal box = (0 -36.7608 0) to (31.8327 36.7608 6.24291) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71356 5.65496 6.24291 Created 630 atoms create_atoms CPU = 0.000444889 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71356 5.65496 6.24291 Created 630 atoms create_atoms CPU = 0.000289917 secs 630 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 = 11 25 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 34 atoms, new total = 1226 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 = 11 25 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) = 12.57 | 12.57 | 12.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5140.9126 0 -5140.9126 -3943.3836 92 0 -5183.843 0 -5183.843 -22864.83 Loop time of 2.8156 on 1 procs for 92 steps with 1226 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5140.91262804 -5183.83785159 -5183.84298969 Force two-norm initial, final = 26.4281 0.215357 Force max component initial, final = 6.16358 0.0236307 Final line search alpha, max atom move = 1 0.0236307 Iterations, force evaluations = 92 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.795 | 2.795 | 2.795 | 0.0 | 99.27 Neigh | 0.010583 | 0.010583 | 0.010583 | 0.0 | 0.38 Comm | 0.0049601 | 0.0049601 | 0.0049601 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005045 | | | 0.18 Nlocal: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4615 ave 4615 max 4615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46422 ave 46422 max 46422 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92844 ave 92844 max 92844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92844 Ave neighs/atom = 75.7292 Neighbor list builds = 3 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.57 | 12.57 | 12.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -5183.843 0 -5183.843 -22864.83 14610.857 106 0 -5185.6819 0 -5185.6819 -3140.2332 14425.719 Loop time of 0.327978 on 1 procs for 14 steps with 1226 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5183.84298969 -5185.68183042 -5185.68188304 Force two-norm initial, final = 308.559 0.734105 Force max component initial, final = 285.621 0.230903 Final line search alpha, max atom move = 0.000772738 0.000178427 Iterations, force evaluations = 14 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32533 | 0.32533 | 0.32533 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002182 | | | 0.67 Nlocal: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4615 ave 4615 max 4615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46494 ave 46494 max 46494 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92988 ave 92988 max 92988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92988 Ave neighs/atom = 75.8467 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 = 11 25 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) = 11.44 | 11.44 | 11.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5185.6819 0 -5185.6819 -3140.2332 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1226 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: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4627 ave 4627 max 4627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46664 ave 46664 max 46664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93328 ave 93328 max 93328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93328 Ave neighs/atom = 76.124 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) = 11.44 | 11.44 | 11.44 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 -5185.6819 -5185.6819 31.428384 73.52168 6.2430956 -3140.2332 -3140.2332 25.319249 -9464.5446 18.525838 2.283785 1160.9553 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1226 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: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4627 ave 4627 max 4627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46664 ave 46664 max 46664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93328 ave 93328 max 93328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93328 Ave neighs/atom = 76.124 Neighbor list builds = 0 Dangerous builds = 0 1226 -5185.68188303642 eV 2.28378496126876 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03