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 -30.5782 0) to (21.6201 30.5782 4.04981) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93089 4.82769 4.04981 Created 229 atoms create_atoms CPU = 0.000208139 secs 229 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93089 4.82769 4.04981 Created 229 atoms create_atoms CPU = 9.58443e-05 secs 229 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 = 7 18 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 6 atoms, new total = 452 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 = 7 18 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) = 11.09 | 11.09 | 11.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1903.5333 0 -1903.5333 14851.969 25 0 -1928.5292 0 -1928.5292 -6880.7591 Loop time of 0.616097 on 1 procs for 25 steps with 452 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1903.53332636 -1928.52789365 -1928.52921533 Force two-norm initial, final = 50.3093 0.124136 Force max component initial, final = 15.6749 0.0253722 Final line search alpha, max atom move = 0.801677 0.0203403 Iterations, force evaluations = 25 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6146 | 0.6146 | 0.6146 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005941 | | | 0.10 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3589 ave 3589 max 3589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50136 ave 50136 max 50136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50136 Ave neighs/atom = 110.92 Neighbor list builds = 0 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.1 | 11.1 | 11.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -1928.5292 0 -1928.5292 -6880.7591 5354.6785 29 0 -1928.5634 0 -1928.5634 -3434.2463 5343.757 Loop time of 0.123718 on 1 procs for 4 steps with 452 atoms 105.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1928.52921533 -1928.56339796 -1928.56341498 Force two-norm initial, final = 25.3921 0.150926 Force max component initial, final = 25.3427 0.0299817 Final line search alpha, max atom move = 0.00177743 5.32902e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12308 | 0.12308 | 0.12308 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004742 | | | 0.38 Nlocal: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3589 ave 3589 max 3589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25292 ave 25292 max 25292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50584 ave 50584 max 50584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50584 Ave neighs/atom = 111.912 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 = 7 18 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) = 9.971 | 9.971 | 9.971 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1928.5634 0 -1928.5634 -3434.2463 Loop time of 1.90735e-06 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3589 ave 3589 max 3589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25300 ave 25300 max 25300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50600 ave 50600 max 50600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50600 Ave neighs/atom = 111.947 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) = 9.971 | 9.971 | 9.971 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 -1928.5634 -1928.5634 21.63509 61.156467 4.0387373 -3434.2463 -3434.2463 -8.9954207 -10287.775 -5.9690353 2.3115219 362.34314 Loop time of 9.53674e-07 on 1 procs for 0 steps with 452 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: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3589 ave 3589 max 3589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25300 ave 25300 max 25300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50600 ave 50600 max 50600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50600 Ave neighs/atom = 111.947 Neighbor list builds = 0 Dangerous builds = 0 452 -1928.56341498496 eV 2.3115219096026 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00