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 -47.3277 0) to (33.4632 47.3277 5.10309) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.22571 6.05308 5.10309 Created 691 atoms create_atoms CPU = 0.000414133 secs 691 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.22571 6.05308 5.10309 Created 691 atoms create_atoms CPU = 0.000271082 secs 691 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 = 12 32 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 11 atoms, new total = 1371 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 = 12 32 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) = 13.19 | 13.19 | 13.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5752.2459 0 -5752.2459 12595.631 660 0 -5851.0061 0 -5851.0061 -3113.9011 Loop time of 24.8764 on 1 procs for 660 steps with 1371 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 = -5752.24590943 -5851.00071465 -5851.00611619 Force two-norm initial, final = 55.9381 0.21815 Force max component initial, final = 9.28989 0.0760917 Final line search alpha, max atom move = 1 0.0760917 Iterations, force evaluations = 660 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.747 | 24.747 | 24.747 | 0.0 | 99.48 Neigh | 0.033298 | 0.033298 | 0.033298 | 0.0 | 0.13 Comm | 0.052913 | 0.052913 | 0.052913 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04366 | | | 0.18 Nlocal: 1371 ave 1371 max 1371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49929 ave 49929 max 49929 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99858 ave 99858 max 99858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99858 Ave neighs/atom = 72.8359 Neighbor list builds = 10 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 : 660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.19 | 13.19 | 13.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 660 0 -5851.0061 0 -5851.0061 -3113.9011 16163.897 670 0 -5851.9299 0 -5851.9299 -13343.858 16258.39 Loop time of 0.237926 on 1 procs for 10 steps with 1371 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5851.00611619 -5851.9287993 -5851.92985335 Force two-norm initial, final = 213.85 1.47736 Force max component initial, final = 212.277 1.12145 Final line search alpha, max atom move = 0.000222422 0.000249436 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23598 | 0.23598 | 0.23598 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001568 | | | 0.66 Nlocal: 1371 ave 1371 max 1371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49827 ave 49827 max 49827 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99654 ave 99654 max 99654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99654 Ave neighs/atom = 72.6871 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 = 12 32 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) = 11.69 | 11.69 | 11.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5851.9299 0 -5851.9299 -13343.858 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1371 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 | | 2.146e-06 | | |100.00 Nlocal: 1371 ave 1371 max 1371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48201 ave 48201 max 48201 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96402 ave 96402 max 96402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96402 Ave neighs/atom = 70.3151 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) = 11.69 | 11.69 | 11.69 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 -5851.9299 -5851.9299 33.771311 94.655423 5.0860907 -13343.858 -13343.858 -86.544893 -39834.885 -110.14485 2.3430181 7699.6395 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1371 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: 1371 ave 1371 max 1371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48201 ave 48201 max 48201 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96402 ave 96402 max 96402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96402 Ave neighs/atom = 70.3151 Neighbor list builds = 0 Dangerous builds = 0 1371 -5851.92985334721 eV 2.34301814624504 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:25