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 = 3.60413 3.60413 3.60413 Created orthogonal box = (0 -47.8178 0) to (29.2801 47.8178 8.82828) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.32365 5.43343 5.88552 Created 1079 atoms create_atoms CPU = 0.000513077 secs 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.32365 5.43343 5.88552 Created 1079 atoms create_atoms CPU = 0.000361919 secs 1079 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 = 10 30 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 94 atoms, new total = 2064 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 = 10 30 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) = 14.43 | 14.43 | 14.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8525.4408 0 -8525.4408 -10965.699 183 0 -8693.6548 0 -8693.6548 -36530.145 Loop time of 9.63807 on 1 procs for 183 steps with 2064 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 = -8525.44076214 -8693.64624001 -8693.65476433 Force two-norm initial, final = 10.4749 0.24978 Force max component initial, final = 1.11752 0.0309736 Final line search alpha, max atom move = 1 0.0309736 Iterations, force evaluations = 183 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5817 | 9.5817 | 9.5817 | 0.0 | 99.42 Neigh | 0.026809 | 0.026809 | 0.026809 | 0.0 | 0.28 Comm | 0.01414 | 0.01414 | 0.01414 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01539 | | | 0.16 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6376 ave 6376 max 6376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95653 ave 95653 max 95653 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191306 ave 191306 max 191306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191306 Ave neighs/atom = 92.687 Neighbor list builds = 4 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 : 183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.65 | 14.65 | 14.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183 0 -8693.6548 0 -8693.6548 -36530.145 24721.084 210 0 -8713.5062 0 -8713.5062 17493.98 23866.286 Loop time of 0.799612 on 1 procs for 27 steps with 2064 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8693.65476433 -8713.50500084 -8713.50619698 Force two-norm initial, final = 1424.03 3.41088 Force max component initial, final = 1230.62 3.13341 Final line search alpha, max atom move = 9.78988e-05 0.000306757 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79316 | 0.79316 | 0.79316 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005333 | | | 0.67 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6505 ave 6505 max 6505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96793 ave 96793 max 96793 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193586 ave 193586 max 193586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193586 Ave neighs/atom = 93.7917 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 = 9 30 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) = 13.53 | 13.53 | 13.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8713.5062 0 -8713.5062 17493.98 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6508 ave 6508 max 6508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97008 ave 97008 max 97008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194016 ave 194016 max 194016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194016 Ave neighs/atom = 94 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) = 13.53 | 13.53 | 13.53 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 -8713.5062 -8713.5062 28.518043 95.635548 8.7507601 17493.98 17493.98 -204.87563 52723.779 -36.964966 2.3959383 8917.0869 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6508 ave 6508 max 6508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97008 ave 97008 max 97008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194016 ave 194016 max 194016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194016 Ave neighs/atom = 94 Neighbor list builds = 0 Dangerous builds = 0 2064 -8713.50619697709 eV 2.39593826664186 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10