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 -30.8411 0) to (10.2794 30.8411 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.95363 3.95363 2.851 Created 79 atoms create_atoms CPU = 0.000136137 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.95363 3.95363 2.851 Created 79 atoms create_atoms CPU = 2.31266e-05 secs 79 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 = 4 21 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 4 atoms, new total = 154 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 = 4 21 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) = 10.18 | 10.18 | 10.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -652.50666 0 -652.50666 -479.30186 18 0 -656.60055 0 -656.60055 -12297.38 Loop time of 0.047729 on 1 procs for 18 steps with 154 atoms 104.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -652.50665903 -656.600022547 -656.600549015 Force two-norm initial, final = 9.3671 0.0622003 Force max component initial, final = 3.86335 0.0126139 Final line search alpha, max atom move = 1 0.0126139 Iterations, force evaluations = 18 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047211 | 0.047211 | 0.047211 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002139 | | | 0.45 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1826 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4962 ave 4962 max 4962 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9924 ave 9924 max 9924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9924 Ave neighs/atom = 64.4416 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.18 | 10.18 | 10.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -656.60055 0 -656.60055 -12297.38 1807.7005 30 0 -656.72331 0 -656.72331 791.56063 1793.0089 Loop time of 0.0321691 on 1 procs for 12 steps with 154 atoms 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -656.600549015 -656.723245978 -656.723305517 Force two-norm initial, final = 24.5362 0.321178 Force max component initial, final = 23.6211 0.223373 Final line search alpha, max atom move = 0.00793832 0.00177321 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031509 | 0.031509 | 0.031509 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005066 | | | 1.57 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1826 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4964 ave 4964 max 4964 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9928 ave 9928 max 9928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9928 Ave neighs/atom = 64.4675 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 = 4 21 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) = 9.056 | 9.056 | 9.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -656.72331 0 -656.72331 791.56063 Loop time of 9.53674e-07 on 1 procs for 0 steps with 154 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: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9936 ave 9936 max 9936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9936 Ave neighs/atom = 64.5195 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) = 9.056 | 9.056 | 9.056 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 -656.72331 -656.72331 10.311724 61.682266 2.8189726 791.56063 791.56063 -104.90243 2282.2274 197.35689 2.3036771 128.24368 Loop time of 2.14577e-06 on 1 procs for 0 steps with 154 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 | | 2.146e-06 | | |100.00 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9936 ave 9936 max 9936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9936 Ave neighs/atom = 64.5195 Neighbor list builds = 0 Dangerous builds = 0 154 -656.72330551749 eV 2.30367709940582 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00