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_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.86365 2.86365 2.86365 Created orthogonal box = (0 -30.4438 0) to (30.441 30.4438 2.86365) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04084 4.04084 2.86365 Created 227 atoms create_atoms CPU = 0.000211954 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04084 4.04084 2.86365 Created 227 atoms create_atoms CPU = 7.20024e-05 secs 227 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 18 1 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 5 atoms, new total = 449 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 18 1 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) = 11.01 | 11.01 | 11.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1863.8946 0 -1863.8946 33284.92 93 0 -1919.043 0 -1919.043 -6385.3241 Loop time of 2.48133 on 1 procs for 93 steps with 449 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1863.89464425 -1919.04113826 -1919.04296267 Force two-norm initial, final = 86.351 0.137118 Force max component initial, final = 35.64 0.0280509 Final line search alpha, max atom move = 1 0.0280509 Iterations, force evaluations = 93 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4699 | 2.4699 | 2.4699 | 0.0 | 99.54 Neigh | 0.0045011 | 0.0045011 | 0.0045011 | 0.0 | 0.18 Comm | 0.0045838 | 0.0045838 | 0.0045838 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002313 | | | 0.09 Nlocal: 449 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25151 ave 25151 max 25151 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50302 ave 50302 max 50302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50302 Ave neighs/atom = 112.031 Neighbor list builds = 3 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.01 | 11.01 | 11.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -1919.043 0 -1919.043 -6385.3241 5307.7099 100 0 -1919.157 0 -1919.157 958.82302 5284.6052 Loop time of 0.155781 on 1 procs for 7 steps with 449 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1919.04296267 -1919.15695738 -1919.15697678 Force two-norm initial, final = 40.946 0.311346 Force max component initial, final = 39.8688 0.262569 Final line search alpha, max atom move = 0.00174448 0.000458047 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1548 | 0.1548 | 0.1548 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007308 | | | 0.47 Nlocal: 449 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25126 ave 25126 max 25126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50252 ave 50252 max 50252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50252 Ave neighs/atom = 111.92 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 18 1 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) = 9.889 | 9.889 | 9.889 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1919.157 0 -1919.157 958.82302 Loop time of 1.19209e-06 on 1 procs for 0 steps with 449 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 | | 1.192e-06 | | |100.00 Nlocal: 449 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4162 ave 4162 max 4162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50276 ave 50276 max 50276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50276 Ave neighs/atom = 111.973 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) = 9.889 | 9.889 | 9.889 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 -1919.157 -1919.157 30.493175 60.887671 2.8462991 958.82302 958.82302 79.741782 2807.32 -10.592714 2.3363926 146.45248 Loop time of 9.53674e-07 on 1 procs for 0 steps with 449 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: 449 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4162 ave 4162 max 4162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25138 ave 25138 max 25138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50276 ave 50276 max 50276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50276 Ave neighs/atom = 111.973 Neighbor list builds = 0 Dangerous builds = 0 449 -1919.15697678172 eV 2.33639262308583 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02