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 -56.8292 0) to (34.7984 56.8292 8.83881) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61265 5.49925 5.89254 Created 1492 atoms create_atoms CPU = 0.00073123 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61265 5.49925 5.89254 Created 1492 atoms create_atoms CPU = 0.000560045 secs 1492 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 38 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 32 atoms, new total = 2952 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 38 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) = 16.37 | 16.37 | 16.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12476.293 0 -12476.293 -1250.634 26 0 -12532.81 0 -12532.81 -11397.901 Loop time of 1.61038 on 1 procs for 26 steps with 2952 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 = -12476.2929996 -12532.7998813 -12532.8099959 Force two-norm initial, final = 36.721 0.306568 Force max component initial, final = 5.4766 0.0315994 Final line search alpha, max atom move = 1 0.0315994 Iterations, force evaluations = 26 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6055 | 1.6055 | 1.6055 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020642 | 0.0020642 | 0.0020642 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002832 | | | 0.18 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7630 ave 7630 max 7630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114082 ave 114082 max 114082 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228164 ave 228164 max 228164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228164 Ave neighs/atom = 77.2913 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.37 | 16.37 | 16.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -12532.81 0 -12532.81 -11397.901 34958.679 29 0 -12533.151 0 -12533.151 -4600.8318 34815.13 Loop time of 0.200089 on 1 procs for 3 steps with 2952 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 = -12532.8099959 -12533.1421694 -12533.1512045 Force two-norm initial, final = 232.783 10.296 Force max component initial, final = 183.278 9.78509 Final line search alpha, max atom move = 2.92805e-05 0.000286512 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19885 | 0.19885 | 0.19885 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001019 | | | 0.51 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7600 ave 7600 max 7600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114264 ave 114264 max 114264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228528 ave 228528 max 228528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228528 Ave neighs/atom = 77.4146 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 38 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) = 15.25 | 15.25 | 15.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12533.151 0 -12533.151 -4600.8318 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7609 ave 7609 max 7609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114288 ave 114288 max 114288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228576 ave 228576 max 228576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228576 Ave neighs/atom = 77.4309 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) = 15.25 | 15.25 | 15.25 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 -12533.151 -12533.151 34.741661 113.65841 8.816899 -4600.8318 -4600.8318 449.57081 -14105.697 -146.36871 2.3063066 1105.4257 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7609 ave 7609 max 7609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114288 ave 114288 max 114288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228576 ave 228576 max 228576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228576 Ave neighs/atom = 77.4309 Neighbor list builds = 0 Dangerous builds = 0 2952 -12533.1512044717 eV 2.30630664381082 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02