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_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -57.1652 0) to (33.0027 57.1652 4.93807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4332 4.55024 4.93807 Created 805 atoms create_atoms CPU = 0.000468969 secs 805 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4332 4.55024 4.93807 Created 806 atoms create_atoms CPU = 0.000512123 secs 806 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 36 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 3 atoms, new total = 1608 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 36 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) = 14.39 | 14.39 | 14.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6622.9269 0 -6622.9269 68020.094 41 0 -6858.3457 0 -6858.3457 5421.9045 Loop time of 1.24686 on 1 procs for 41 steps with 1608 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6622.92694411 -6858.34050012 -6858.34572663 Force two-norm initial, final = 371.289 0.268343 Force max component initial, final = 79.4954 0.0391394 Final line search alpha, max atom move = 1 0.0391394 Iterations, force evaluations = 41 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2401 | 1.2401 | 1.2401 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039315 | 0.0039315 | 0.0039315 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002816 | | | 0.23 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7559 ave 7559 max 7559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89406 ave 89406 max 89406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178812 ave 178812 max 178812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178812 Ave neighs/atom = 111.201 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.39 | 14.39 | 14.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -6858.3457 0 -6858.3457 5421.9045 18632.382 43 0 -6858.4297 0 -6858.4297 894.10638 18682.437 Loop time of 0.0744562 on 1 procs for 2 steps with 1608 atoms 107.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6858.34572663 -6858.42345316 -6858.42971444 Force two-norm initial, final = 88.778 0.773155 Force max component initial, final = 64.4062 0.562599 Final line search alpha, max atom move = 5.80579e-05 3.26633e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073669 | 0.073669 | 0.073669 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005929 | | | 0.80 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7565 ave 7565 max 7565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88484 ave 88484 max 88484 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176968 ave 176968 max 176968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176968 Ave neighs/atom = 110.055 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 36 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) = 13.27 | 13.27 | 13.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6858.4297 0 -6858.4297 894.10638 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7562 ave 7562 max 7562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88414 ave 88414 max 88414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176828 ave 176828 max 176828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176828 Ave neighs/atom = 109.968 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) = 13.27 | 13.27 | 13.27 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 -6858.4297 -6858.4297 33.04625 114.33036 4.9448117 894.10638 894.10638 39.139374 2691.4932 -48.313465 2.3281787 731.99421 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7562 ave 7562 max 7562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88414 ave 88414 max 88414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176828 ave 176828 max 176828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176828 Ave neighs/atom = 109.968 Neighbor list builds = 0 Dangerous builds = 0 1608 -6858.42971444031 eV 2.3281786600012 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01