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 -41.9038 0) to (14.8142 41.9038 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.84072 4.65566 4.03192 Created 218 atoms create_atoms CPU = 0.000208855 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.84072 4.65566 4.03192 Created 218 atoms create_atoms CPU = 9.82285e-05 secs 218 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 = 5 26 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 = 428 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 = 5 26 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) = 11.07 | 11.07 | 11.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1805.7476 0 -1805.7476 12792.316 42 0 -1821.04 0 -1821.04 -5531.2021 Loop time of 0.328463 on 1 procs for 42 steps with 428 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1805.74761356 -1821.03861972 -1821.03996974 Force two-norm initial, final = 45.8351 0.154655 Force max component initial, final = 15.0977 0.0445303 Final line search alpha, max atom move = 1 0.0445303 Iterations, force evaluations = 42 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32595 | 0.32595 | 0.32595 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001533 | 0.001533 | 0.001533 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009789 | | | 0.30 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3248 ave 3248 max 3248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23518 ave 23518 max 23518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47036 ave 47036 max 47036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47036 Ave neighs/atom = 109.897 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.07 | 11.07 | 11.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -1821.04 0 -1821.04 -5531.2021 5005.8056 46 0 -1821.0689 0 -1821.0689 -1863.5344 4994.8199 Loop time of 0.02896 on 1 procs for 4 steps with 428 atoms 103.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1821.03996974 -1821.06875976 -1821.06887832 Force two-norm initial, final = 19.9504 0.552107 Force max component initial, final = 19.4882 0.484457 Final line search alpha, max atom move = 0.000684624 0.000331671 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028483 | 0.028483 | 0.028483 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003638 | | | 1.26 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3248 ave 3248 max 3248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23432 ave 23432 max 23432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46864 ave 46864 max 46864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46864 Ave neighs/atom = 109.495 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 = 5 26 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) = 9.947 | 9.947 | 9.947 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1821.0689 0 -1821.0689 -1863.5344 Loop time of 9.53674e-07 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3256 ave 3256 max 3256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23432 ave 23432 max 23432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46864 ave 46864 max 46864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46864 Ave neighs/atom = 109.495 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) = 9.947 | 9.947 | 9.947 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 -1821.0689 -1821.0689 14.768334 83.807583 4.0355711 -1863.5344 -1863.5344 -62.845025 -5683.2971 155.53885 2.2886556 263.9014 Loop time of 9.53674e-07 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3256 ave 3256 max 3256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23432 ave 23432 max 23432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46864 ave 46864 max 46864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46864 Ave neighs/atom = 109.495 Neighbor list builds = 0 Dangerous builds = 0 428 -1821.06887831705 eV 2.28865558762338 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00