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 -43.6367 0) to (53.4394 43.6367 8.84535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12432 5.37942 5.8969 Created 1757 atoms create_atoms CPU = 0.000807047 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12432 5.37942 5.8969 Created 1757 atoms create_atoms CPU = 0.000648022 secs 1757 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 = 16 26 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 70 atoms, new total = 3444 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 = 16 26 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) = 20.84 | 20.84 | 20.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14460.337 0 -14460.337 -4060.1077 212 0 -14590.04 0 -14590.04 -24188.421 Loop time of 32.4554 on 1 procs for 212 steps with 3444 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 = -14460.3365866 -14590.0261458 -14590.0398573 Force two-norm initial, final = 47.3072 0.336748 Force max component initial, final = 8.53175 0.0555963 Final line search alpha, max atom move = 1 0.0555963 Iterations, force evaluations = 212 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.338 | 32.338 | 32.338 | 0.0 | 99.64 Neigh | 0.062382 | 0.062382 | 0.062382 | 0.0 | 0.19 Comm | 0.025557 | 0.025557 | 0.025557 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02938 | | | 0.09 Nlocal: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9343 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203130 ave 203130 max 203130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406260 ave 406260 max 406260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406260 Ave neighs/atom = 117.962 Neighbor list builds = 5 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 : 212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 20.84 | 20.84 | 20.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212 0 -14590.04 0 -14590.04 -24188.421 41253.24 222 0 -14594.046 0 -14594.046 -3469.6145 40738.22 Loop time of 0.910581 on 1 procs for 10 steps with 3444 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 = -14590.0398573 -14594.0435338 -14594.046272 Force two-norm initial, final = 842.099 9.34037 Force max component initial, final = 671.99 9.31654 Final line search alpha, max atom move = 5.26084e-05 0.000490128 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90674 | 0.90674 | 0.90674 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003178 | | | 0.35 Nlocal: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9166 ave 9166 max 9166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203259 ave 203259 max 203259 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406518 ave 406518 max 406518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406518 Ave neighs/atom = 118.037 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 = 16 26 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) = 19.72 | 19.72 | 19.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14594.046 0 -14594.046 -3469.6145 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3444 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: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9220 ave 9220 max 9220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209016 ave 209016 max 209016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418032 ave 418032 max 418032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418032 Ave neighs/atom = 121.38 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) = 19.72 | 19.72 | 19.72 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 -14594.046 -14594.046 52.958555 87.273361 8.8142269 -3469.6145 -3469.6145 -363.10937 -10045.772 0.037807731 2.3800827 9037.9764 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3444 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: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9220 ave 9220 max 9220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209016 ave 209016 max 209016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418032 ave 418032 max 418032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418032 Ave neighs/atom = 121.38 Neighbor list builds = 0 Dangerous builds = 0 3444 -14594.0462719695 eV 2.38008268949795 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:33