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 -37.8771 0) to (46.3854 37.8771 8.84535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9036 5.50888 5.8969 Created 1322 atoms create_atoms CPU = 0.000725031 secs 1322 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9036 5.50888 5.8969 Created 1322 atoms create_atoms CPU = 0.000584841 secs 1322 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 23 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 42 atoms, new total = 2602 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 23 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) = 18 | 18 | 18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10925.61 0 -10925.61 -1719.31 343 0 -11049.586 0 -11049.586 -21699.618 Loop time of 39.0594 on 1 procs for 343 steps with 2602 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10925.6103946 -11049.576275 -11049.586452 Force two-norm initial, final = 42.2721 0.323449 Force max component initial, final = 7.42226 0.0897035 Final line search alpha, max atom move = 1 0.0897035 Iterations, force evaluations = 343 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.876 | 38.876 | 38.876 | 0.0 | 99.53 Neigh | 0.1148 | 0.1148 | 0.1148 | 0.0 | 0.29 Comm | 0.032356 | 0.032356 | 0.032356 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03662 | | | 0.09 Nlocal: 2602 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7526 ave 7526 max 7526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149973 ave 149973 max 149973 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 299946 ave 299946 max 299946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299946 Ave neighs/atom = 115.275 Neighbor list builds = 11 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 : 343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18 | 18 | 18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 343 0 -11049.586 0 -11049.586 -21699.618 31081.599 354 0 -11052.352 0 -11052.352 -4381.9828 30761.818 Loop time of 0.723918 on 1 procs for 11 steps with 2602 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11049.586452 -11052.346293 -11052.3515029 Force two-norm initial, final = 577.314 4.33206 Force max component initial, final = 524.535 3.51367 Final line search alpha, max atom move = 7.13972e-05 0.000250866 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72071 | 0.72071 | 0.72071 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00263 | | | 0.36 Nlocal: 2602 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7532 ave 7532 max 7532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149858 ave 149858 max 149858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 299716 ave 299716 max 299716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299716 Ave neighs/atom = 115.187 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 23 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) = 16.87 | 16.87 | 16.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11052.352 0 -11052.352 -4381.9828 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2602 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: 2602 ave 2602 max 2602 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: 151946 ave 151946 max 151946 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 303892 ave 303892 max 303892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303892 Ave neighs/atom = 116.792 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) = 16.87 | 16.87 | 16.87 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 -11052.352 -11052.352 45.905525 75.754264 8.8458578 -4381.9828 -4381.9828 -181.10999 -12837.72 -127.11848 2.3471518 13815.455 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2602 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: 2602 ave 2602 max 2602 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: 151946 ave 151946 max 151946 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 303892 ave 303892 max 303892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303892 Ave neighs/atom = 116.792 Neighbor list builds = 0 Dangerous builds = 0 2602 -11052.3515028527 eV 2.34715176599541 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:40