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_PascuetFernandez_2015_Al__SM_811588957187_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -51.8693 0) to (36.6743 51.8693 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.26147 6.95754 5.72756 Created 660 atoms create_atoms CPU = 0.000566006 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.26147 6.95754 5.72756 Created 660 atoms create_atoms CPU = 0.000391006 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 30 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 16 atoms, new total = 1304 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 30 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) = 13.11 | 13.11 | 13.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4318.365 0 -4318.365 10204.47 46 0 -4368.0794 0 -4368.0794 -335.17022 Loop time of 1.1422 on 1 procs for 46 steps with 1304 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4318.36496976 -4368.07511273 -4368.07938049 Force two-norm initial, final = 68.4111 0.263032 Force max component initial, final = 17.3014 0.0374814 Final line search alpha, max atom move = 1 0.0374814 Iterations, force evaluations = 46 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1315 | 1.1315 | 1.1315 | 0.0 | 99.07 Neigh | 0.0039799 | 0.0039799 | 0.0039799 | 0.0 | 0.35 Comm | 0.0039618 | 0.0039618 | 0.0039618 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002714 | | | 0.24 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5815 ave 5815 max 5815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103496 ave 103496 max 103496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103496 Ave neighs/atom = 79.3681 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -4368.0794 0 -4368.0794 -335.17022 21790.764 48 0 -4368.0881 0 -4368.0881 13.414229 21781.094 Loop time of 0.072021 on 1 procs for 2 steps with 1304 atoms 111.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4368.07938049 -4368.08662352 -4368.08807711 Force two-norm initial, final = 14.8627 0.257501 Force max component initial, final = 14.6074 0.0310585 Final line search alpha, max atom move = 0.000135132 4.197e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07121 | 0.07121 | 0.07121 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006101 | | | 0.85 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51640 ave 51640 max 51640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103280 ave 103280 max 103280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103280 Ave neighs/atom = 79.2025 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 30 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) = 12.01 | 12.01 | 12.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4368.0881 0 -4368.0881 13.414229 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51648 ave 51648 max 51648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103296 ave 103296 max 103296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103296 Ave neighs/atom = 79.2147 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) = 12.01 | 12.01 | 12.01 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 -4368.0881 -4368.0881 36.697325 103.73868 5.7214294 13.414229 13.414229 -1.7961359 41.478391 0.56043066 2.5818315 878.27176 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51648 ave 51648 max 51648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103296 ave 103296 max 103296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103296 Ave neighs/atom = 79.2147 Neighbor list builds = 0 Dangerous builds = 0 1304 -4368.08807710796 eV 2.58183151955117 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01