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 = 3.60843 3.60843 3.60843 Created orthogonal box = (0 -36.8025 0) to (18.3995 36.8025 3.60843) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.24603 4.24603 3.60843 Created 210 atoms create_atoms CPU = 0.000204086 secs 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.24603 4.24603 3.60843 Created 210 atoms create_atoms CPU = 6.38962e-05 secs 210 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 = 7 25 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 4 atoms, new total = 416 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 = 7 25 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) = 10.78 | 10.78 | 10.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1735.6339 0 -1735.6339 23874.956 30 0 -1761.9577 0 -1761.9577 6905.5168 Loop time of 0.282475 on 1 procs for 30 steps with 416 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1735.63391275 -1761.9563763 -1761.95773312 Force two-norm initial, final = 36.2604 0.109122 Force max component initial, final = 8.98173 0.0287399 Final line search alpha, max atom move = 1 0.0287399 Iterations, force evaluations = 30 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28088 | 0.28088 | 0.28088 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006654 | | | 0.24 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2732 ave 2732 max 2732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16242 ave 16242 max 16242 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32484 ave 32484 max 32484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32484 Ave neighs/atom = 78.0865 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.78 | 10.78 | 10.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -1761.9577 0 -1761.9577 6905.5168 4886.866 38 0 -1762.07 0 -1762.07 -1194.1633 4910.3085 Loop time of 0.0481699 on 1 procs for 8 steps with 416 atoms 103.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1761.95773312 -1762.06966807 -1762.06999138 Force two-norm initial, final = 40.2374 1.41086 Force max component initial, final = 36.4179 1.39526 Final line search alpha, max atom move = 0.000495345 0.000691137 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047548 | 0.047548 | 0.047548 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004754 | | | 0.99 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2780 ave 2780 max 2780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16144 ave 16144 max 16144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32288 ave 32288 max 32288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32288 Ave neighs/atom = 77.6154 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 = 7 25 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) = 9.653 | 9.653 | 9.653 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1762.07 0 -1762.07 -1194.1633 Loop time of 9.53674e-07 on 1 procs for 0 steps with 416 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: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2780 ave 2780 max 2780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16144 ave 16144 max 16144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32288 ave 32288 max 32288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32288 Ave neighs/atom = 77.6154 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) = 9.653 | 9.653 | 9.653 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 -1762.07 -1762.07 18.361481 73.605017 3.6332364 -1194.1633 -1194.1633 11.785089 -4052.6625 458.38752 2.2683668 190.83916 Loop time of 9.53674e-07 on 1 procs for 0 steps with 416 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: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2780 ave 2780 max 2780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16144 ave 16144 max 16144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32288 ave 32288 max 32288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32288 Ave neighs/atom = 77.6154 Neighbor list builds = 0 Dangerous builds = 0 416 -1762.06999137777 eV 2.26836681135624 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00