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 -46.3622 0) to (32.7805 46.3622 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59667 6.21884 5.11945 Created 660 atoms create_atoms CPU = 0.000519991 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59667 6.21884 5.11945 Created 660 atoms create_atoms CPU = 0.00039196 secs 660 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 = 11 31 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 = 1308 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 = 11 31 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) = 13.08 | 13.08 | 13.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4582.4398 0 -4582.4398 11713.413 54 0 -4617.0488 0 -4617.0488 160.26618 Loop time of 1.65933 on 1 procs for 54 steps with 1308 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4582.43981045 -4617.0450028 -4617.04877489 Force two-norm initial, final = 38.3617 0.155182 Force max component initial, final = 6.88351 0.0249672 Final line search alpha, max atom move = 1 0.0249672 Iterations, force evaluations = 54 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6454 | 1.6454 | 1.6454 | 0.0 | 99.16 Neigh | 0.007448 | 0.007448 | 0.007448 | 0.0 | 0.45 Comm | 0.0035748 | 0.0035748 | 0.0035748 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002863 | | | 0.17 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5267 ave 5267 max 5267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50596 ave 50596 max 50596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101192 ave 101192 max 101192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101192 Ave neighs/atom = 77.3639 Neighbor list builds = 2 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.08 | 13.08 | 13.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -4617.0488 0 -4617.0488 160.26618 15560.855 56 0 -4617.0556 0 -4617.0556 1020.4054 15551.455 Loop time of 0.0665228 on 1 procs for 2 steps with 1308 atoms 105.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4617.04877489 -4617.05397074 -4617.05559746 Force two-norm initial, final = 16.1012 0.168891 Force max component initial, final = 15.8221 0.0489526 Final line search alpha, max atom move = 0.000163331 7.99549e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065977 | 0.065977 | 0.065977 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004141 | | | 0.62 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5253 ave 5253 max 5253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50568 ave 50568 max 50568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101136 ave 101136 max 101136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101136 Ave neighs/atom = 77.3211 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 = 11 31 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) = 11.96 | 11.96 | 11.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4617.0556 0 -4617.0556 1020.4054 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1308 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: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5267 ave 5267 max 5267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50568 ave 50568 max 50568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101136 ave 101136 max 101136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101136 Ave neighs/atom = 77.3211 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) = 11.96 | 11.96 | 11.96 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 -4617.0556 -4617.0556 32.750292 92.724479 5.1210788 1020.4054 1020.4054 -1.5868755 3067.8481 -5.044903 2.3542431 618.66087 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1308 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 | | 1.907e-06 | | |100.00 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5267 ave 5267 max 5267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50568 ave 50568 max 50568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101136 ave 101136 max 101136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101136 Ave neighs/atom = 77.3211 Neighbor list builds = 0 Dangerous builds = 0 1308 -4617.05559745644 eV 2.35424312229329 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01