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 -56.3052 0) to (28.1508 56.3052 3.60434) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.07638 5.07638 3.60434 Created 490 atoms create_atoms CPU = 0.000323057 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.07638 5.07638 3.60434 Created 490 atoms create_atoms CPU = 0.000173092 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 6 atoms, new total = 974 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) = 11.98 | 11.98 | 11.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4086.1291 0 -4086.1291 12161.789 105 0 -4129.0624 0 -4129.0624 -1436.0126 Loop time of 2.4901 on 1 procs for 105 steps with 974 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 = -4086.12909965 -4129.05856538 -4129.06244797 Force two-norm initial, final = 30.1301 0.165275 Force max component initial, final = 8.42262 0.026225 Final line search alpha, max atom move = 1 0.026225 Iterations, force evaluations = 105 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4727 | 2.4727 | 2.4727 | 0.0 | 99.30 Neigh | 0.0058711 | 0.0058711 | 0.0058711 | 0.0 | 0.24 Comm | 0.0070357 | 0.0070357 | 0.0070357 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004541 | | | 0.18 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5970 ave 5970 max 5970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37688 ave 37688 max 37688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75376 ave 75376 max 75376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75376 Ave neighs/atom = 77.3881 Neighbor list builds = 2 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 : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.98 | 11.98 | 11.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105 0 -4129.0624 0 -4129.0624 -1436.0126 11426.051 113 0 -4129.2728 0 -4129.2728 -2775.5517 11435.265 Loop time of 0.107423 on 1 procs for 8 steps with 974 atoms 102.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4129.06244797 -4129.27093248 -4129.2727891 Force two-norm initial, final = 43.0811 0.318811 Force max component initial, final = 35.9167 0.0493503 Final line search alpha, max atom move = 0.000314524 1.55219e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10615 | 0.10615 | 0.10615 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009787 | | | 0.91 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5977 ave 5977 max 5977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37794 ave 37794 max 37794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75588 ave 75588 max 75588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75588 Ave neighs/atom = 77.6057 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) = 10.85 | 10.85 | 10.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4129.2728 0 -4129.2728 -2775.5517 Loop time of 9.53674e-07 on 1 procs for 0 steps with 974 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: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5995 ave 5995 max 5995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37802 ave 37802 max 37802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75604 ave 75604 max 75604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75604 Ave neighs/atom = 77.6222 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) = 10.85 | 10.85 | 10.85 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 -4129.2728 -4129.2728 27.967189 112.6105 3.6309356 -2775.5517 -2775.5517 0.67946234 -8325.531 -1.8035776 2.2969664 160.37779 Loop time of 9.53674e-07 on 1 procs for 0 steps with 974 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: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5995 ave 5995 max 5995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37802 ave 37802 max 37802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75604 ave 75604 max 75604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75604 Ave neighs/atom = 77.6222 Neighbor list builds = 0 Dangerous builds = 0 974 -4129.27278910122 eV 2.29696642272877 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02