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 -44.9004 0) to (27.494 44.9004 6.9835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.43452 4.34493 4.65566 Created 746 atoms create_atoms CPU = 0.000298023 secs 746 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.43452 4.34493 4.65566 Created 746 atoms create_atoms CPU = 0.0001719 secs 746 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 30 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 10 atoms, new total = 1482 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 30 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) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6207.9209 0 -6207.9209 27118.052 47 0 -6331.9807 0 -6331.9807 -209.05087 Loop time of 1.27974 on 1 procs for 47 steps with 1482 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 = -6207.92092128 -6331.97518101 -6331.98066114 Force two-norm initial, final = 190.872 0.23373 Force max component initial, final = 34.0544 0.0310623 Final line search alpha, max atom move = 1 0.0310623 Iterations, force evaluations = 47 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2744 | 1.2744 | 1.2744 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026355 | 0.0026355 | 0.0026355 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002754 | | | 0.22 Nlocal: 1482 ave 1482 max 1482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4950 ave 4950 max 4950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47838 ave 47838 max 47838 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95676 ave 95676 max 95676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95676 Ave neighs/atom = 64.5587 Neighbor list builds = 0 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -6331.9807 0 -6331.9807 -209.05087 17242.18 49 0 -6332.0159 0 -6332.0159 2787.7549 17212.184 Loop time of 0.06955 on 1 procs for 2 steps with 1482 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 = -6331.98066114 -6332.01457217 -6332.01592816 Force two-norm initial, final = 53.6845 2.49949 Force max component initial, final = 47.108 2.35338 Final line search alpha, max atom move = 0.000123115 0.000289736 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068951 | 0.068951 | 0.068951 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004783 | | | 0.69 Nlocal: 1482 ave 1482 max 1482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4946 ave 4946 max 4946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47810 ave 47810 max 47810 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95620 ave 95620 max 95620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95620 Ave neighs/atom = 64.5209 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 30 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) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6332.0159 0 -6332.0159 2787.7549 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1482 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: 1482 ave 1482 max 1482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4946 ave 4946 max 4946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47828 ave 47828 max 47828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95656 ave 95656 max 95656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95656 Ave neighs/atom = 64.5452 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) = 11.48 | 11.48 | 11.48 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 -6332.0159 -6332.0159 27.45839 89.800889 6.9803992 2787.7549 2787.7549 74.85941 8069.4405 218.96481 2.2300125 1015.4466 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1482 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: 1482 ave 1482 max 1482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4946 ave 4946 max 4946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47828 ave 47828 max 47828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95656 ave 95656 max 95656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95656 Ave neighs/atom = 64.5452 Neighbor list builds = 0 Dangerous builds = 0 1482 -6332.01592815597 eV 2.23001251099566 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01