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 -62.2845 0) to (31.1404 62.2845 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0498 5.0498 3.62 Created 593 atoms create_atoms CPU = 0.000232935 secs 593 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0498 5.0498 3.62 Created 593 atoms create_atoms CPU = 0.00012517 secs 593 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 42 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 11 atoms, new total = 1175 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 42 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) = 12.37 | 12.37 | 12.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4134.5143 0 -4134.5143 1108.1386 23 0 -4149.0859 0 -4149.0859 -6629.2869 Loop time of 0.490619 on 1 procs for 23 steps with 1175 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4134.51434955 -4149.0830586 -4149.08589763 Force two-norm initial, final = 30.8066 0.14843 Force max component initial, final = 8.41699 0.0507675 Final line search alpha, max atom move = 1 0.0507675 Iterations, force evaluations = 23 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4883 | 0.4883 | 0.4883 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001011 | | | 0.21 Nlocal: 1175 ave 1175 max 1175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5949 ave 5949 max 5949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45403 ave 45403 max 45403 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90806 ave 90806 max 90806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90806 Ave neighs/atom = 77.2817 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.37 | 12.37 | 12.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -4149.0859 0 -4149.0859 -6629.2869 14042.443 27 0 -4149.195 0 -4149.195 -1358.577 13990.004 Loop time of 0.107275 on 1 procs for 4 steps with 1175 atoms 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4149.08589763 -4149.19219876 -4149.19498114 Force two-norm initial, final = 73.6344 2.68247 Force max component initial, final = 57.3844 2.47472 Final line search alpha, max atom move = 9.84573e-05 0.000243655 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10628 | 0.10628 | 0.10628 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007749 | | | 0.72 Nlocal: 1175 ave 1175 max 1175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5941 ave 5941 max 5941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45467 ave 45467 max 45467 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90934 ave 90934 max 90934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90934 Ave neighs/atom = 77.3906 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 42 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) = 11.25 | 11.25 | 11.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4149.195 0 -4149.195 -1358.577 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1175 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: 1175 ave 1175 max 1175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5941 ave 5941 max 5941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45476 ave 45476 max 45476 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90952 ave 90952 max 90952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90952 Ave neighs/atom = 77.406 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) = 11.25 | 11.25 | 11.25 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 -4149.195 -4149.195 31.12562 124.56891 3.6081963 -1358.577 -1358.577 -117.12203 -3676.1206 -282.48847 2.3122449 323.45226 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1175 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: 1175 ave 1175 max 1175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5941 ave 5941 max 5941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45476 ave 45476 max 45476 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90952 ave 90952 max 90952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90952 Ave neighs/atom = 77.406 Neighbor list builds = 0 Dangerous builds = 0 1175 -4149.19498113833 eV 2.31224489836743 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00