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_AlU__SM_721930391003_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 -80.1899 0) to (49.1036 80.1899 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67865 5.72756 6.61362 Created 2358 atoms create_atoms CPU = 0.000942945 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67865 5.72756 6.61362 Created 2358 atoms create_atoms CPU = 0.000799894 secs 2358 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 = 15 46 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 48 atoms, new total = 4668 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 = 15 46 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) = 19.7 | 19.7 | 19.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15581.179 0 -15581.179 2709.6114 52 0 -15644.523 0 -15644.523 -1743.1639 Loop time of 4.31397 on 1 procs for 52 steps with 4668 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 = -15581.1792844 -15644.5120455 -15644.523202 Force two-norm initial, final = 60.9183 0.439178 Force max component initial, final = 9.20817 0.0552751 Final line search alpha, max atom move = 1 0.0552751 Iterations, force evaluations = 52 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2858 | 4.2858 | 4.2858 | 0.0 | 99.35 Neigh | 0.011714 | 0.011714 | 0.011714 | 0.0 | 0.27 Comm | 0.0074916 | 0.0074916 | 0.0074916 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008965 | | | 0.21 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11056 ave 11056 max 11056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182466 ave 182466 max 182466 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364932 ave 364932 max 364932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364932 Ave neighs/atom = 78.1774 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.73 | 19.73 | 19.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -15644.523 0 -15644.523 -1743.1639 78125.708 54 0 -15644.605 0 -15644.605 -224.59698 77971.185 Loop time of 0.201895 on 1 procs for 2 steps with 4668 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15644.523202 -15644.604585 -15644.6051269 Force two-norm initial, final = 118.12 2.44749 Force max component initial, final = 87.8759 2.19283 Final line search alpha, max atom move = 0.000162587 0.000356526 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20037 | 0.20037 | 0.20037 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00123 | | | 0.61 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11061 ave 11061 max 11061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182514 ave 182514 max 182514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365028 ave 365028 max 365028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365028 Ave neighs/atom = 78.1979 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 = 15 46 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) = 18.61 | 18.61 | 18.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15644.605 0 -15644.605 -224.59698 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11061 ave 11061 max 11061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182706 ave 182706 max 182706 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365412 ave 365412 max 365412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365412 Ave neighs/atom = 78.2802 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) = 18.61 | 18.61 | 18.61 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 -15644.605 -15644.605 49.047372 160.37987 9.9121652 -224.59698 -224.59698 20.197981 -739.0104 45.021484 2.5256268 1995.9369 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11061 ave 11061 max 11061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182706 ave 182706 max 182706 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365412 ave 365412 max 365412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365412 Ave neighs/atom = 78.2802 Neighbor list builds = 0 Dangerous builds = 0 4668 -15644.6051268577 eV 2.52562678960183 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04