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 -29.2064 0) to (14.6018 29.2064 2.86365) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.36964 3.36964 2.86365 Created 106 atoms create_atoms CPU = 0.000228167 secs 106 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.36964 3.36964 2.86365 Created 106 atoms create_atoms CPU = 3.60012e-05 secs 106 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 = 5 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 8 atoms, new total = 204 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 = 5 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -861.4953 0 -861.4953 -1183.2786 56 0 -869.78714 0 -869.78714 -22886.278 Loop time of 0.744702 on 1 procs for 56 steps with 204 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -861.495299645 -869.786310115 -869.787144416 Force two-norm initial, final = 14.1233 0.0747073 Force max component initial, final = 3.32029 0.0155762 Final line search alpha, max atom move = 1 0.0155762 Iterations, force evaluations = 56 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74104 | 0.74104 | 0.74104 | 0.0 | 99.51 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.11 Comm | 0.0019128 | 0.0019128 | 0.0019128 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009613 | | | 0.13 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11338 ave 11338 max 11338 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22676 ave 22676 max 22676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22676 Ave neighs/atom = 111.157 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -869.78714 0 -869.78714 -22886.278 2442.4957 68 0 -870.04935 0 -870.04935 -1644.9915 2411.0957 Loop time of 0.091068 on 1 procs for 12 steps with 204 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -869.787144416 -870.049268584 -870.049352747 Force two-norm initial, final = 51.1311 0.319394 Force max component initial, final = 42.3332 0.241114 Final line search alpha, max atom move = 0.00118511 0.000285746 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090259 | 0.090259 | 0.090259 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006146 | | | 0.67 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2483 ave 2483 max 2483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11312 ave 11312 max 11312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22624 ave 22624 max 22624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22624 Ave neighs/atom = 110.902 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 = 5 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) = 9.294 | 9.294 | 9.294 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -870.04935 0 -870.04935 -1644.9915 Loop time of 9.53674e-07 on 1 procs for 0 steps with 204 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: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2483 ave 2483 max 2483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11328 ave 11328 max 11328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 111.059 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) = 9.294 | 9.294 | 9.294 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 -870.04935 -870.04935 14.572936 58.41287 2.8324278 -1644.9915 -1644.9915 159.90398 -5084.8352 -10.043459 2.3543006 146.05535 Loop time of 9.53674e-07 on 1 procs for 0 steps with 204 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: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2483 ave 2483 max 2483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11328 ave 11328 max 11328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22656 ave 22656 max 22656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22656 Ave neighs/atom = 111.059 Neighbor list builds = 0 Dangerous builds = 0 204 -870.04935274678 eV 2.35430055333156 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00