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 = 2.86365 2.86365 2.86365 Created orthogonal box = (0 -36.6754 0) to (25.9314 36.6754 4.04981) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.42731 4.91949 4.04981 Created 330 atoms create_atoms CPU = 0.000339985 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.42731 4.91949 4.04981 Created 330 atoms create_atoms CPU = 0.0002141 secs 330 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 22 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 8 atoms, new total = 652 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 22 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) = 11.6 | 11.6 | 11.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2722.2278 0 -2722.2278 26701.232 83 0 -2783.891 0 -2783.891 -3426.9694 Loop time of 3.31556 on 1 procs for 83 steps with 652 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2722.22777844 -2783.88862436 -2783.89102674 Force two-norm initial, final = 93.4396 0.162983 Force max component initial, final = 19.887 0.0300712 Final line search alpha, max atom move = 1 0.0300712 Iterations, force evaluations = 83 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.301 | 3.301 | 3.301 | 0.0 | 99.56 Neigh | 0.0075009 | 0.0075009 | 0.0075009 | 0.0 | 0.23 Comm | 0.0043802 | 0.0043802 | 0.0043802 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002694 | | | 0.08 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4643 ave 4643 max 4643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36438 ave 36438 max 36438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72876 ave 72876 max 72876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72876 Ave neighs/atom = 111.773 Neighbor list builds = 3 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.61 | 11.61 | 11.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -2783.891 0 -2783.891 -3426.9694 7703.1018 88 0 -2783.9673 0 -2783.9673 410.76364 7685.658 Loop time of 0.183071 on 1 procs for 5 steps with 652 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2783.89102674 -2783.96727171 -2783.96734685 Force two-norm initial, final = 41.9878 0.18549 Force max component initial, final = 41.977 0.0318069 Final line search alpha, max atom move = 0.000643581 2.04703e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18218 | 0.18218 | 0.18218 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006807 | | | 0.37 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4643 ave 4643 max 4643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36460 ave 36460 max 36460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72920 ave 72920 max 72920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72920 Ave neighs/atom = 111.84 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 22 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) = 10.48 | 10.48 | 10.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2783.9673 0 -2783.9673 410.76364 Loop time of 9.53674e-07 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4643 ave 4643 max 4643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36462 ave 36462 max 36462 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72924 ave 72924 max 72924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72924 Ave neighs/atom = 111.847 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) = 10.48 | 10.48 | 10.48 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 -2783.9673 -2783.9673 25.836767 73.350846 4.0554379 410.76364 410.76364 2.9974899 1228.537 0.75645376 2.2641759 481.65286 Loop time of 9.53674e-07 on 1 procs for 0 steps with 652 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4643 ave 4643 max 4643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36462 ave 36462 max 36462 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72924 ave 72924 max 72924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72924 Ave neighs/atom = 111.847 Neighbor list builds = 0 Dangerous builds = 0 652 -2783.96734685402 eV 2.26417593142807 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03