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 -65.0034 0) to (45.9618 65.0034 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24172 6.0185 5.10686 Created 1299 atoms create_atoms CPU = 0.00112605 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24172 6.0185 5.10686 Created 1299 atoms create_atoms CPU = 0.000967979 secs 1299 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 = 14 39 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 38 atoms, new total = 2560 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 = 14 39 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) = 18.44 | 18.44 | 18.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10798.355 0 -10798.355 -5176.2668 988 0 -10920.218 0 -10920.218 -18359.391 Loop time of 129.801 on 1 procs for 988 steps with 2560 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 = -10798.35467 -10920.2072442 -10920.2175653 Force two-norm initial, final = 16.7495 0.359018 Force max component initial, final = 4.06201 0.0582365 Final line search alpha, max atom move = 1 0.0582365 Iterations, force evaluations = 988 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.21 | 129.21 | 129.21 | 0.0 | 99.55 Neigh | 0.34166 | 0.34166 | 0.34166 | 0.0 | 0.26 Comm | 0.14343 | 0.14343 | 0.14343 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1021 | | | 0.08 Nlocal: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10862 ave 10862 max 10862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143401 ave 143401 max 143401 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286802 ave 286802 max 286802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286802 Ave neighs/atom = 112.032 Neighbor list builds = 38 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 : 988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.44 | 18.44 | 18.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 988 0 -10920.218 0 -10920.218 -18359.391 30515.265 1014 0 -10936.3 0 -10936.3 8193.0008 30006.217 Loop time of 2.46747 on 1 procs for 26 steps with 2560 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10920.2175653 -10936.3002618 -10936.3002998 Force two-norm initial, final = 1255.92 1.53962 Force max component initial, final = 1255.6 0.809217 Final line search alpha, max atom move = 0.000824712 0.00066737 Iterations, force evaluations = 26 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4582 | 2.4582 | 2.4582 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007403 | | | 0.30 Nlocal: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10867 ave 10867 max 10867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143385 ave 143385 max 143385 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286770 ave 286770 max 286770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286770 Ave neighs/atom = 112.02 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 = 14 39 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) = 16.94 | 16.94 | 16.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10936.3 0 -10936.3 8193.0008 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2560 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: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11123 ave 11123 max 11123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144085 ave 144085 max 144085 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288170 ave 288170 max 288170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288170 Ave neighs/atom = 112.566 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) = 16.94 | 16.94 | 16.94 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 -10936.3 -10936.3 46.328805 130.00677 4.9818906 8193.0008 8193.0008 28.790022 24508.062 42.150607 2.3192001 4294.2966 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2560 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: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11123 ave 11123 max 11123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144085 ave 144085 max 144085 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288170 ave 288170 max 288170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288170 Ave neighs/atom = 112.566 Neighbor list builds = 0 Dangerous builds = 0 2560 -10936.3002997731 eV 2.31920008243604 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:12