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_Cu__SM_316120381362_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -57.0114 0) to (34.91 57.0114 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63065 5.51689 5.91144 Created 1493 atoms create_atoms CPU = 0.00048995 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63065 5.51689 5.91144 Created 1493 atoms create_atoms CPU = 0.000377893 secs 1493 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 39 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 34 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 39 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) = 16.32 | 16.32 | 16.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10373.226 0 -10373.226 2782.9486 60 0 -10421.997 0 -10421.997 -7581.3288 Loop time of 3.90685 on 1 procs for 60 steps with 2952 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10373.2263792 -10421.9894519 -10421.9972293 Force two-norm initial, final = 52.1792 0.250871 Force max component initial, final = 8.46728 0.0601308 Final line search alpha, max atom move = 1 0.0601308 Iterations, force evaluations = 60 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8886 | 3.8886 | 3.8886 | 0.0 | 99.53 Neigh | 0.0065329 | 0.0065329 | 0.0065329 | 0.0 | 0.17 Comm | 0.0052712 | 0.0052712 | 0.0052712 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006402 | | | 0.16 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7625 ave 7625 max 7625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114147 ave 114147 max 114147 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228294 ave 228294 max 228294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228294 Ave neighs/atom = 77.3354 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.33 | 16.33 | 16.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -10421.997 0 -10421.997 -7581.3288 35296.06 64 0 -10422.311 0 -10422.311 -1745.3798 35150.246 Loop time of 0.278744 on 1 procs for 4 steps with 2952 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10421.9972293 -10422.3097876 -10422.3108709 Force two-norm initial, final = 207.481 0.287687 Force max component initial, final = 164.567 0.0726925 Final line search alpha, max atom move = 0.000137799 1.0017e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27693 | 0.27693 | 0.27693 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00148 | | | 0.53 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7618 ave 7618 max 7618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114236 ave 114236 max 114236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228472 ave 228472 max 228472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228472 Ave neighs/atom = 77.3957 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 39 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) = 15.2 | 15.2 | 15.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10422.311 0 -10422.311 -1745.3798 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: 7640 ave 7640 max 7640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114266 ave 114266 max 114266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228532 ave 228532 max 228532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228532 Ave neighs/atom = 77.416 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) = 15.2 | 15.2 | 15.2 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 -10422.311 -10422.311 34.859426 114.02287 8.8433364 -1745.3798 -1745.3798 -2.3857108 -5232.2475 -1.5060079 2.3081459 979.39813 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: 7640 ave 7640 max 7640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114266 ave 114266 max 114266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228532 ave 228532 max 228532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228532 Ave neighs/atom = 77.416 Neighbor list builds = 0 Dangerous builds = 0 2952 -10422.3108708759 eV 2.30814594473452 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04