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 -54.428 0) to (38.4839 54.428 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0764 5.25148 5.09731 Created 916 atoms create_atoms CPU = 0.000636101 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0764 5.25148 5.09731 Created 916 atoms create_atoms CPU = 0.000483036 secs 916 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 = 13 37 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 26 atoms, new total = 1806 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 = 13 37 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) = 14.1 | 14.1 | 14.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7595.3086 0 -7595.3086 492.24333 196 0 -7657.2664 0 -7657.2664 -15106.316 Loop time of 8.27807 on 1 procs for 196 steps with 1806 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 = -7595.30861275 -7657.25891052 -7657.26636291 Force two-norm initial, final = 41.3793 0.246196 Force max component initial, final = 8.21846 0.0559871 Final line search alpha, max atom move = 0.980436 0.0548917 Iterations, force evaluations = 196 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2191 | 8.2191 | 8.2191 | 0.0 | 99.29 Neigh | 0.02603 | 0.02603 | 0.02603 | 0.0 | 0.31 Comm | 0.018649 | 0.018649 | 0.018649 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0143 | | | 0.17 Nlocal: 1806 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68140 ave 68140 max 68140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136280 ave 136280 max 136280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136280 Ave neighs/atom = 75.4596 Neighbor list builds = 6 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 : 196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.11 | 14.11 | 14.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196 0 -7657.2664 0 -7657.2664 -15106.316 21353.65 205 0 -7658.514 0 -7658.514 -362.76691 21155.117 Loop time of 0.322936 on 1 procs for 9 steps with 1806 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7657.26636291 -7658.51351721 -7658.51400735 Force two-norm initial, final = 320.969 0.385624 Force max component initial, final = 286.702 0.0639457 Final line search alpha, max atom move = 0.000153881 9.84006e-06 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3203 | 0.3203 | 0.3203 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002104 | | | 0.65 Nlocal: 1806 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68150 ave 68150 max 68150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136300 ave 136300 max 136300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136300 Ave neighs/atom = 75.4707 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 = 13 37 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) = 12.98 | 12.98 | 12.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7658.514 0 -7658.514 -362.76691 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1806 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: 1806 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68300 ave 68300 max 68300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136600 ave 136600 max 136600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136600 Ave neighs/atom = 75.6368 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) = 12.98 | 12.98 | 12.98 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 -7658.514 -7658.514 38.43008 108.856 5.0569865 -362.76691 -362.76691 -2.5487521 -1083.6047 -2.1473257 2.3384906 1376.7636 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1806 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: 1806 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68300 ave 68300 max 68300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136600 ave 136600 max 136600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136600 Ave neighs/atom = 75.6368 Neighbor list builds = 0 Dangerous builds = 0 1806 -7658.51400734996 eV 2.33849064037196 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08