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 -42.7307 0) to (52.3298 42.7307 8.84535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98055 5.49348 5.8969 Created 1687 atoms create_atoms CPU = 0.000586033 secs 1687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98055 5.49348 5.8969 Created 1687 atoms create_atoms CPU = 0.000442028 secs 1687 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 74 atoms, new total = 3300 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) = 20.55 | 20.55 | 20.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13848.372 0 -13848.372 -3745.1928 378 0 -13986.479 0 -13986.479 -24932.188 Loop time of 59.9807 on 1 procs for 378 steps with 3300 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 = -13848.3721841 -13986.4653721 -13986.4788179 Force two-norm initial, final = 51.666 0.364475 Force max component initial, final = 5.49062 0.0835594 Final line search alpha, max atom move = 0.446644 0.0373213 Iterations, force evaluations = 378 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.731 | 59.731 | 59.731 | 0.0 | 99.58 Neigh | 0.15477 | 0.15477 | 0.15477 | 0.0 | 0.26 Comm | 0.04509 | 0.04509 | 0.04509 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05031 | | | 0.08 Nlocal: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8900 ave 8900 max 8900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189113 ave 189113 max 189113 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378226 ave 378226 max 378226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378226 Ave neighs/atom = 114.614 Neighbor list builds = 12 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 : 378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 20.55 | 20.55 | 20.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 378 0 -13986.479 0 -13986.479 -24932.188 39557.971 398 0 -13995.839 0 -13995.839 -3366.7322 39040.256 Loop time of 1.6373 on 1 procs for 20 steps with 3300 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13986.4788179 -13995.8365032 -13995.8388977 Force two-norm initial, final = 1068.37 21.2735 Force max component initial, final = 1046.85 15.9543 Final line search alpha, max atom move = 0.0151065 0.241014 Iterations, force evaluations = 20 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6309 | 1.6309 | 1.6309 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00534 | | | 0.33 Nlocal: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8873 ave 8873 max 8873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189236 ave 189236 max 189236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378472 ave 378472 max 378472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378472 Ave neighs/atom = 114.688 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) = 18.66 | 18.66 | 18.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13995.839 0 -13995.839 -3366.7322 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3300 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: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8887 ave 8887 max 8887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190376 ave 190376 max 190376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 380752 ave 380752 max 380752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380752 Ave neighs/atom = 115.379 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) = 18.66 | 18.66 | 18.66 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 -13995.839 -13995.839 51.370042 85.46141 8.8926803 -3366.7322 -3366.7322 -642.7415 -8879.6482 -577.80685 2.3125673 14561.519 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3300 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: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8887 ave 8887 max 8887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190376 ave 190376 max 190376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 380752 ave 380752 max 380752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380752 Ave neighs/atom = 115.379 Neighbor list builds = 0 Dangerous builds = 0 3300 -13995.8388977475 eV 2.31256727201434 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:02