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 -67.1446 0) to (23.7379 67.1446 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.07249 6.24567 5.11945 Created 690 atoms create_atoms CPU = 0.000540972 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.07249 6.24567 5.11945 Created 690 atoms create_atoms CPU = 0.000380993 secs 690 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 = 8 45 2 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 12 atoms, new total = 1368 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 = 8 45 2 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) = 13.34 | 13.34 | 13.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4813.301 0 -4813.301 3053.4949 73 0 -4834.6082 0 -4834.6082 -5635.1246 Loop time of 2.3265 on 1 procs for 73 steps with 1368 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4813.30098311 -4834.60362043 -4834.60821129 Force two-norm initial, final = 35.9323 0.176809 Force max component initial, final = 11.1114 0.0352269 Final line search alpha, max atom move = 1 0.0352269 Iterations, force evaluations = 73 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.312 | 2.312 | 2.312 | 0.0 | 99.38 Neigh | 0.0042019 | 0.0042019 | 0.0042019 | 0.0 | 0.18 Comm | 0.0060096 | 0.0060096 | 0.0060096 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004319 | | | 0.19 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6493 ave 6493 max 6493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53030 ave 53030 max 53030 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106060 ave 106060 max 106060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106060 Ave neighs/atom = 77.5292 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.34 | 13.34 | 13.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -4834.6082 0 -4834.6082 -5635.1246 16319.527 75 0 -4834.6494 0 -4834.6494 -2533.4719 16283.948 Loop time of 0.0548081 on 1 procs for 2 steps with 1368 atoms 109.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4834.60821129 -4834.64905042 -4834.64943856 Force two-norm initial, final = 53.4063 0.644217 Force max component initial, final = 38.289 0.500258 Final line search alpha, max atom move = 0.000236284 0.000118203 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054292 | 0.054292 | 0.054292 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003846 | | | 0.70 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6430 ave 6430 max 6430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53038 ave 53038 max 53038 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106076 ave 106076 max 106076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106076 Ave neighs/atom = 77.5409 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 = 8 45 2 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) = 12.21 | 12.21 | 12.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4834.6494 0 -4834.6494 -2533.4719 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6430 ave 6430 max 6430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53042 ave 53042 max 53042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106084 ave 106084 max 106084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106084 Ave neighs/atom = 77.5468 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) = 12.21 | 12.21 | 12.21 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 -4834.6494 -4834.6494 23.712825 134.28924 5.1136995 -2533.4719 -2533.4719 49.168276 -7613.9223 -35.661785 2.366667 398.50836 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6430 ave 6430 max 6430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53042 ave 53042 max 53042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106084 ave 106084 max 106084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106084 Ave neighs/atom = 77.5468 Neighbor list builds = 0 Dangerous builds = 0 1368 -4834.64943855575 eV 2.36666699196189 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02