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 -30.3094 0) to (30.3065 30.3094 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.02299 4.02299 2.851 Created 227 atoms create_atoms CPU = 0.000213146 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.02299 4.02299 2.851 Created 227 atoms create_atoms CPU = 7.10487e-05 secs 227 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 = 11 21 1 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 5 atoms, new total = 449 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 = 11 21 1 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) = 10.73 | 10.73 | 10.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1869.5439 0 -1869.5439 31692.034 109 0 -1918.7299 0 -1918.7299 -6495.8719 Loop time of 0.965365 on 1 procs for 109 steps with 449 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 = -1869.54385325 -1918.72843555 -1918.72993188 Force two-norm initial, final = 96.9678 0.119695 Force max component initial, final = 45.3568 0.0169616 Final line search alpha, max atom move = 1 0.0169616 Iterations, force evaluations = 109 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95388 | 0.95388 | 0.95388 | 0.0 | 98.81 Neigh | 0.0041819 | 0.0041819 | 0.0041819 | 0.0 | 0.43 Comm | 0.0045102 | 0.0045102 | 0.0045102 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002789 | | | 0.29 Nlocal: 449 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14473 ave 14473 max 14473 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28946 ave 28946 max 28946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28946 Ave neighs/atom = 64.4677 Neighbor list builds = 4 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 : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -1918.7299 0 -1918.7299 -6495.8719 5237.7041 116 0 -1918.8756 0 -1918.8756 1014.292 5214.6424 Loop time of 0.0504539 on 1 procs for 7 steps with 449 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 = -1918.72993188 -1918.87491544 -1918.87560539 Force two-norm initial, final = 47.0966 0.21132 Force max component initial, final = 46.8031 0.110004 Final line search alpha, max atom move = 0.000485433 5.33994e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049618 | 0.049618 | 0.049618 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006473 | | | 1.28 Nlocal: 449 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14477 ave 14477 max 14477 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28954 ave 28954 max 28954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28954 Ave neighs/atom = 64.4855 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 = 11 21 1 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) = 9.603 | 9.603 | 9.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1918.8756 0 -1918.8756 1014.292 Loop time of 9.53674e-07 on 1 procs for 0 steps with 449 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: 449 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3479 ave 3479 max 3479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29000 ave 29000 max 29000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29000 Ave neighs/atom = 64.588 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) = 9.603 | 9.603 | 9.603 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 -1918.8756 -1918.8756 30.366726 60.618794 2.8328219 1014.292 1014.292 -33.865252 3104.9052 -28.163873 2.3204194 159.82664 Loop time of 1.90735e-06 on 1 procs for 0 steps with 449 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: 449 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3479 ave 3479 max 3479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14500 ave 14500 max 14500 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29000 ave 29000 max 29000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29000 Ave neighs/atom = 64.588 Neighbor list builds = 0 Dangerous builds = 0 449 -1918.87560538887 eV 2.32041935582779 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01