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 = 2.851 2.851 2.851 Created orthogonal box = (0 -29.0775 0) to (25.1794 29.0775 4.93808) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.51937 4.47302 4.93808 Created 318 atoms create_atoms CPU = 0.000276089 secs 318 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.51937 4.47302 4.93808 Created 318 atoms create_atoms CPU = 0.000140905 secs 318 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 = 9 20 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 12 atoms, new total = 624 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 = 9 20 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) = 11.17 | 11.17 | 11.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2620.5285 0 -2620.5285 24324.279 36 0 -2660.3073 0 -2660.3073 8009.6316 Loop time of 0.515455 on 1 procs for 36 steps with 624 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 = -2620.52849124 -2660.30477383 -2660.30727824 Force two-norm initial, final = 54.5722 0.153883 Force max component initial, final = 11.3101 0.0209087 Final line search alpha, max atom move = 1 0.0209087 Iterations, force evaluations = 36 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51154 | 0.51154 | 0.51154 | 0.0 | 99.24 Neigh | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.25 Comm | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001141 | | | 0.22 Nlocal: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3231 ave 3231 max 3231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20384 ave 20384 max 20384 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40768 ave 40768 max 40768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40768 Ave neighs/atom = 65.3333 Neighbor list builds = 1 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.18 | 11.18 | 11.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -2660.3073 0 -2660.3073 8009.6316 7230.8425 40 0 -2660.3799 0 -2660.3799 1928.9262 7257.2871 Loop time of 0.0590582 on 1 procs for 4 steps with 624 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2660.30727824 -2660.37948468 -2660.37992773 Force two-norm initial, final = 49.513 0.165142 Force max component initial, final = 44.4385 0.0305602 Final line search alpha, max atom move = 0.000336606 1.02868e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058385 | 0.058385 | 0.058385 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005274 | | | 0.89 Nlocal: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3219 ave 3219 max 3219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20338 ave 20338 max 20338 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40676 ave 40676 max 40676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40676 Ave neighs/atom = 65.1859 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 = 9 20 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) = 10.05 | 10.05 | 10.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2660.3799 0 -2660.3799 1928.9262 Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 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: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3213 ave 3213 max 3213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40636 ave 40636 max 40636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40636 Ave neighs/atom = 65.1218 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) = 10.05 | 10.05 | 10.05 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 -2660.3799 -2660.3799 25.19789 58.154924 4.9524903 1928.9262 1928.9262 0.23959924 5788.2447 -1.7057683 2.3096332 615.70512 Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 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: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3213 ave 3213 max 3213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20318 ave 20318 max 20318 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40636 ave 40636 max 40636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40636 Ave neighs/atom = 65.1218 Neighbor list builds = 0 Dangerous builds = 0 624 -2660.37992772949 eV 2.3096331753108 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00