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_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.6111 3.6111 3.6111 Created orthogonal box = (0 -52.582 0) to (26.2892 52.582 3.6111) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4642 4.4642 3.6111 Created 426 atoms create_atoms CPU = 0.000200033 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4642 4.4642 3.6111 Created 426 atoms create_atoms CPU = 8.2016e-05 secs 426 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 31 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 12 atoms, new total = 840 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 31 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) = 12.66 | 12.66 | 12.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3537.1708 0 -3537.1708 -401.70073 48 0 -3550.2736 0 -3550.2736 -8751.561 Loop time of 1.64997 on 1 procs for 48 steps with 840 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3537.17081473 -3550.2714367 -3550.27359904 Force two-norm initial, final = 21.5839 0.139926 Force max component initial, final = 6.01131 0.0240867 Final line search alpha, max atom move = 1 0.0240867 Iterations, force evaluations = 48 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6448 | 1.6448 | 1.6448 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031369 | 0.0031369 | 0.0031369 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002058 | | | 0.12 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55160 ave 55160 max 55160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110320 ave 110320 max 110320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110320 Ave neighs/atom = 131.333 Neighbor list builds = 0 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.66 | 12.66 | 12.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -3550.2736 0 -3550.2736 -8751.561 9983.5202 54 0 -3550.3957 0 -3550.3957 -1770.965 9942.1864 Loop time of 0.146036 on 1 procs for 6 steps with 840 atoms 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3550.27359904 -3550.39474145 -3550.39566107 Force two-norm initial, final = 65.9031 4 Force max component initial, final = 55.1521 3.96172 Final line search alpha, max atom move = 0.000222918 0.000883139 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14494 | 0.14494 | 0.14494 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008409 | | | 0.58 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54016 ave 54016 max 54016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108032 ave 108032 max 108032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108032 Ave neighs/atom = 128.61 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 31 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) = 11.54 | 11.54 | 11.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3550.3957 0 -3550.3957 -1770.965 Loop time of 2.14577e-06 on 1 procs for 0 steps with 840 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 | | 2.146e-06 | | |100.00 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54320 ave 54320 max 54320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108640 ave 108640 max 108640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108640 Ave neighs/atom = 129.333 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) = 11.54 | 11.54 | 11.54 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 -3550.3957 -3550.3957 26.160673 105.164 3.6138148 -1770.965 -1770.965 81.793222 -6033.5965 638.90838 2.305367 354.68442 Loop time of 1.90735e-06 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5630 ave 5630 max 5630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54320 ave 54320 max 54320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108640 ave 108640 max 108640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108640 Ave neighs/atom = 129.333 Neighbor list builds = 0 Dangerous builds = 0 840 -3550.3956610694 eV 2.30536704738105 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01