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 -43.7859 0) to (35.7481 43.7859 8.84535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10686 5.06325 5.8969 Created 1184 atoms create_atoms CPU = 0.000556946 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10686 5.06325 5.8969 Created 1184 atoms create_atoms CPU = 0.000438929 secs 1184 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 = 11 26 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 48 atoms, new total = 2320 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 = 11 26 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) = 17.45 | 17.45 | 17.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9753.3036 0 -9753.3036 -2530.3314 49 0 -9806.3428 0 -9806.3428 -14363.515 Loop time of 4.69924 on 1 procs for 49 steps with 2320 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9753.3036065 -9806.3347766 -9806.34281208 Force two-norm initial, final = 32.8278 0.422818 Force max component initial, final = 5.37988 0.0561938 Final line search alpha, max atom move = 1 0.0561938 Iterations, force evaluations = 49 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6807 | 4.6807 | 4.6807 | 0.0 | 99.61 Neigh | 0.0095949 | 0.0095949 | 0.0095949 | 0.0 | 0.20 Comm | 0.0042653 | 0.0042653 | 0.0042653 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004674 | | | 0.10 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144232 ave 144232 max 144232 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288464 ave 288464 max 288464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288464 Ave neighs/atom = 124.338 Neighbor list builds = 1 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.45 | 17.45 | 17.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -9806.3428 0 -9806.3428 -14363.515 27690.523 60 0 -9808.0076 0 -9808.0076 -2756.3703 27496.487 Loop time of 0.726631 on 1 procs for 11 steps with 2320 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9806.34281208 -9808.00512104 -9808.00762793 Force two-norm initial, final = 347.705 1.63764 Force max component initial, final = 340.329 0.984084 Final line search alpha, max atom move = 0.00012679 0.000124772 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72349 | 0.72349 | 0.72349 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0026 | | | 0.36 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7216 ave 7216 max 7216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140160 ave 140160 max 140160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280320 ave 280320 max 280320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280320 Ave neighs/atom = 120.828 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 = 11 26 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) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9808.0076 0 -9808.0076 -2756.3703 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141784 ave 141784 max 141784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283568 ave 283568 max 283568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283568 Ave neighs/atom = 122.228 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) = 15.94 | 15.94 | 15.94 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 -9808.0076 -9808.0076 35.377171 87.571708 8.8754481 -2756.3703 -2756.3703 52.26043 -8378.9074 57.536144 2.2160614 2364.7613 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141784 ave 141784 max 141784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283568 ave 283568 max 283568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283568 Ave neighs/atom = 122.228 Neighbor list builds = 0 Dangerous builds = 0 2320 -9808.00762793269 eV 2.21606139355229 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05