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 -45.7906 0) to (19.8262 45.7906 7.00961) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.60872 5.72332 7.00961 Created 396 atoms create_atoms CPU = 0.00023222 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.60872 5.72332 7.00961 Created 396 atoms create_atoms CPU = 0.000105143 secs 396 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 = 6 26 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 27 atoms, new total = 765 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 = 6 26 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) = 11.84 | 11.84 | 11.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2506.7448 0 -2506.7448 16236.937 106 0 -2560.9421 0 -2560.9421 2089.9169 Loop time of 2.50268 on 1 procs for 106 steps with 765 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 = -2506.74481758 -2560.94006193 -2560.94206542 Force two-norm initial, final = 47.9827 0.136004 Force max component initial, final = 7.72999 0.0235082 Final line search alpha, max atom move = 1 0.0235082 Iterations, force evaluations = 106 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4898 | 2.4898 | 2.4898 | 0.0 | 99.49 Neigh | 0.0043321 | 0.0043321 | 0.0043321 | 0.0 | 0.17 Comm | 0.0047412 | 0.0047412 | 0.0047412 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003794 | | | 0.15 Nlocal: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3726 ave 3726 max 3726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32753 ave 32753 max 32753 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65506 ave 65506 max 65506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65506 Ave neighs/atom = 85.6288 Neighbor list builds = 2 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 : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.84 | 11.84 | 11.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -2560.9421 0 -2560.9421 2089.9169 12727.382 108 0 -2560.9487 0 -2560.9487 1028.4689 12744.639 Loop time of 0.0727592 on 1 procs for 2 steps with 765 atoms 110.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2560.94206542 -2560.94859083 -2560.94870278 Force two-norm initial, final = 13.4469 0.141929 Force max component initial, final = 10.4812 0.0246245 Final line search alpha, max atom move = 0.00141154 3.47585e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072254 | 0.072254 | 0.072254 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003898 | | | 0.54 Nlocal: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32735 ave 32735 max 32735 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65470 ave 65470 max 65470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65470 Ave neighs/atom = 85.5817 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 = 6 26 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) = 10.71 | 10.71 | 10.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2560.9487 0 -2560.9487 1028.4689 Loop time of 9.53674e-07 on 1 procs for 0 steps with 765 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: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32726 ave 32726 max 32726 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65452 ave 65452 max 65452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65452 Ave neighs/atom = 85.5582 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) = 10.71 | 10.71 | 10.71 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 -2560.9487 -2560.9487 19.844284 91.581241 7.0127054 1028.4689 1028.4689 -3.0984691 3087.5974 0.90778303 2.5400801 752.57476 Loop time of 9.53674e-07 on 1 procs for 0 steps with 765 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: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32726 ave 32726 max 32726 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65452 ave 65452 max 65452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65452 Ave neighs/atom = 85.5582 Neighbor list builds = 0 Dangerous builds = 0 765 -2560.94870278056 eV 2.54008008893817 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02