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 -51.5804 0) to (36.4703 51.5804 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72083 4.55089 5.10686 Created 819 atoms create_atoms CPU = 0.000538826 secs 819 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72083 4.55089 5.10686 Created 819 atoms create_atoms CPU = 0.000375986 secs 819 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 = 11 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 27 atoms, new total = 1611 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 = 11 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) = 15.57 | 15.57 | 15.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6775.9157 0 -6775.9157 -2858.9284 574 0 -6848.6156 0 -6848.6156 -16100.097 Loop time of 46.0563 on 1 procs for 574 steps with 1611 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 = -6775.91573496 -6848.60948005 -6848.61558261 Force two-norm initial, final = 27.0654 0.27477 Force max component initial, final = 6.81807 0.0412928 Final line search alpha, max atom move = 1 0.0412928 Iterations, force evaluations = 574 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.853 | 45.853 | 45.853 | 0.0 | 99.56 Neigh | 0.10076 | 0.10076 | 0.10076 | 0.0 | 0.22 Comm | 0.059789 | 0.059789 | 0.059789 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04307 | | | 0.09 Nlocal: 1611 ave 1611 max 1611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7539 ave 7539 max 7539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90694 ave 90694 max 90694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181388 ave 181388 max 181388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181388 Ave neighs/atom = 112.593 Neighbor list builds = 19 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 : 574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.57 | 15.57 | 15.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 574 0 -6848.6156 0 -6848.6156 -16100.097 19213.593 594 0 -6854.5567 0 -6854.5567 9157.0819 18915.547 Loop time of 1.04103 on 1 procs for 20 steps with 1611 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 = -6848.61558261 -6854.55538687 -6854.55668187 Force two-norm initial, final = 625.503 2.11132 Force max component initial, final = 618.24 1.57818 Final line search alpha, max atom move = 0.000139678 0.000220437 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0365 | 1.0365 | 1.0365 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003527 | | | 0.34 Nlocal: 1611 ave 1611 max 1611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7536 ave 7536 max 7536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90694 ave 90694 max 90694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181388 ave 181388 max 181388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181388 Ave neighs/atom = 112.593 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 = 11 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) = 13.69 | 13.69 | 13.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6854.5567 0 -6854.5567 9157.0819 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1611 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: 1611 ave 1611 max 1611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7708 ave 7708 max 7708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91653 ave 91653 max 91653 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183306 ave 183306 max 183306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183306 Ave neighs/atom = 113.784 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) = 13.69 | 13.69 | 13.69 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 -6854.5567 -6854.5567 36.605212 103.16083 5.0091169 9157.0819 9157.0819 -79.76075 27682.122 -131.11546 2.3076871 4231.8393 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1611 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: 1611 ave 1611 max 1611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7708 ave 7708 max 7708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91653 ave 91653 max 91653 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183306 ave 183306 max 183306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183306 Ave neighs/atom = 113.784 Neighbor list builds = 0 Dangerous builds = 0 1611 -6854.55668186803 eV 2.30768708200583 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:47