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 -47.2347 0) to (23.6153 47.2347 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.55655 5.55655 4.05 Created 273 atoms create_atoms CPU = 0.000183821 secs 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.55655 5.55655 4.05 Created 273 atoms create_atoms CPU = 6.60419e-05 secs 273 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 = 7 27 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 6 atoms, new total = 540 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 = 7 27 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) = 11.08 | 11.08 | 11.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1788.4517 0 -1788.4517 9581.0361 44 0 -1807.2244 0 -1807.2244 449.20279 Loop time of 0.371036 on 1 procs for 44 steps with 540 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1788.45165948 -1807.2228381 -1807.22443399 Force two-norm initial, final = 40.8693 0.148708 Force max component initial, final = 13.5297 0.0471841 Final line search alpha, max atom move = 0.75574 0.0356589 Iterations, force evaluations = 44 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36689 | 0.36689 | 0.36689 | 0.0 | 98.88 Neigh | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.34 Comm | 0.0016918 | 0.0016918 | 0.0016918 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001204 | | | 0.32 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3936 ave 3936 max 3936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21251 ave 21251 max 21251 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42502 ave 42502 max 42502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42502 Ave neighs/atom = 78.7074 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.09 | 11.09 | 11.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -1807.2244 0 -1807.2244 449.20279 9035.2643 45 0 -1807.2262 0 -1807.2262 1092.2764 9027.6727 Loop time of 0.0124671 on 1 procs for 1 steps with 540 atoms 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1807.22443399 -1807.22443399 -1807.22621019 Force two-norm initial, final = 5.95058 0.296619 Force max component initial, final = 4.23612 0.1914 Final line search alpha, max atom move = 0.000236065 4.51828e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012276 | 0.012276 | 0.012276 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001371 | | | 1.10 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3936 ave 3936 max 3936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21171 ave 21171 max 21171 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42342 ave 42342 max 42342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42342 Ave neighs/atom = 78.4111 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 = 7 27 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) = 9.963 | 9.963 | 9.963 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1807.2262 0 -1807.2262 1092.2764 Loop time of 9.53674e-07 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3936 ave 3936 max 3936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21209 ave 21209 max 21209 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42418 ave 42418 max 42418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42418 Ave neighs/atom = 78.5519 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) = 9.963 | 9.963 | 9.963 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 -1807.2262 -1807.2262 23.605496 94.469495 4.048285 1092.2764 1092.2764 30.226657 3280.5566 -33.954077 2.5622644 353.39332 Loop time of 1.19209e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3936 ave 3936 max 3936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21209 ave 21209 max 21209 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42418 ave 42418 max 42418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42418 Ave neighs/atom = 78.5519 Neighbor list builds = 0 Dangerous builds = 0 540 -1807.22621018615 eV 2.56226438785134 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00