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_EtesamiAsadi_2018_Fe__SM_267016608755_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 -37.8256 0) to (23.1616 37.8256 6.9835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.21121 4.29804 4.65566 Created 530 atoms create_atoms CPU = 0.000236988 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.21121 4.29804 4.65566 Created 530 atoms create_atoms CPU = 0.000115871 secs 530 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 ghost atom cutoff = 6 binsize = 3, bins = 8 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 8 atoms, new total = 1052 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 ghost atom cutoff = 6 binsize = 3, bins = 8 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) = 12.11 | 12.11 | 12.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4379.8704 0 -4379.8704 36775.612 86 0 -4490.9784 0 -4490.9784 2090.985 Loop time of 1.68038 on 1 procs for 86 steps with 1052 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 = -4379.87042687 -4490.9756001 -4490.97839505 Force two-norm initial, final = 235.154 0.165614 Force max component initial, final = 48.0312 0.0402603 Final line search alpha, max atom move = 1 0.0402603 Iterations, force evaluations = 86 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6693 | 1.6693 | 1.6693 | 0.0 | 99.34 Neigh | 0.0031021 | 0.0031021 | 0.0031021 | 0.0 | 0.18 Comm | 0.0038509 | 0.0038509 | 0.0038509 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004153 | | | 0.25 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33907 ave 33907 max 33907 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67814 ave 67814 max 67814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67814 Ave neighs/atom = 64.462 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.11 | 12.11 | 12.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -4490.9784 0 -4490.9784 2090.985 12236.531 88 0 -4490.9845 0 -4490.9845 3608.5132 12225.755 Loop time of 0.060848 on 1 procs for 2 steps with 1052 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4490.97839505 -4490.98445518 -4490.98448074 Force two-norm initial, final = 19.3139 0.174676 Force max component initial, final = 14.5951 0.0499608 Final line search alpha, max atom move = 0.00156075 7.79764e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060253 | 0.060253 | 0.060253 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000469 | | | 0.77 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4218 ave 4218 max 4218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33851 ave 33851 max 33851 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67702 ave 67702 max 67702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67702 Ave neighs/atom = 64.3555 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 ghost atom cutoff = 6 binsize = 3, bins = 8 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) = 10.99 | 10.99 | 10.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4490.9845 0 -4490.9845 3608.5132 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1052 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 | | 1.192e-06 | | |100.00 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4218 ave 4218 max 4218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33854 ave 33854 max 33854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67708 ave 67708 max 67708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67708 Ave neighs/atom = 64.3612 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) = 10.99 | 10.99 | 10.99 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 -4490.9845 -4490.9845 23.149788 75.651281 6.9809156 3608.5132 3608.5132 -0.83265149 10832.917 -6.5449096 2.2303882 836.17173 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4218 ave 4218 max 4218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33854 ave 33854 max 33854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67708 ave 67708 max 67708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67708 Ave neighs/atom = 64.3612 Neighbor list builds = 0 Dangerous builds = 0 1052 -4490.98448073589 eV 2.23038820837644 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01