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_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -63.7363 0) to (39.0279 63.7363 9.91308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29481 6.16763 6.60872 Created 1491 atoms create_atoms CPU = 0.000711203 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29481 6.16763 6.60872 Created 1491 atoms create_atoms CPU = 0.000571012 secs 1491 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 11 36 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 42 atoms, new total = 2940 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 11 36 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) = 16.7 | 16.7 | 16.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9812.0305 0 -9812.0305 -107.74254 37 0 -9855.9026 0 -9855.9026 -6200.4924 Loop time of 3.17182 on 1 procs for 37 steps with 2940 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9812.03052951 -9855.89506535 -9855.90259356 Force two-norm initial, final = 26.7092 0.25012 Force max component initial, final = 5.37548 0.0367513 Final line search alpha, max atom move = 1 0.0367513 Iterations, force evaluations = 37 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1542 | 3.1542 | 3.1542 | 0.0 | 99.44 Neigh | 0.010007 | 0.010007 | 0.010007 | 0.0 | 0.32 Comm | 0.003495 | 0.003495 | 0.003495 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004167 | | | 0.13 Nlocal: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7807 ave 7807 max 7807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125373 ave 125373 max 125373 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250746 ave 250746 max 250746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250746 Ave neighs/atom = 85.2878 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.7 | 16.7 | 16.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -9855.9026 0 -9855.9026 -6200.4924 49317.379 42 0 -9856.5509 0 -9856.5509 -872.54016 48977.22 Loop time of 0.408971 on 1 procs for 5 steps with 2940 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9855.90259356 -9856.54928072 -9856.55093245 Force two-norm initial, final = 261.447 0.296992 Force max component initial, final = 195.366 0.0295332 Final line search alpha, max atom move = 0.000172375 5.09078e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40676 | 0.40676 | 0.40676 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001822 | | | 0.45 Nlocal: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7827 ave 7827 max 7827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125484 ave 125484 max 125484 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250968 ave 250968 max 250968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250968 Ave neighs/atom = 85.3633 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 11 36 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) = 15.58 | 15.58 | 15.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9856.5509 0 -9856.5509 -872.54016 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2940 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: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7827 ave 7827 max 7827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125625 ave 125625 max 125625 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 251250 ave 251250 max 251250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251250 Ave neighs/atom = 85.4592 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) = 15.58 | 15.58 | 15.58 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 -9856.5509 -9856.5509 38.919426 127.47252 9.8721362 -872.54016 -872.54016 -0.77026526 -2617.0361 0.18592371 2.4606518 1801.2123 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2940 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: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7827 ave 7827 max 7827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125625 ave 125625 max 125625 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 251250 ave 251250 max 251250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251250 Ave neighs/atom = 85.4592 Neighbor list builds = 0 Dangerous builds = 0 2940 -9856.55093245359 eV 2.46065179718031 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03