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 -39.0347 0) to (13.0104 39.0347 3.60843) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.00399 5.00399 3.60843 Created 158 atoms create_atoms CPU = 0.000208855 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.00399 5.00399 3.60843 Created 158 atoms create_atoms CPU = 7.20024e-05 secs 158 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 = 5 27 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 6 atoms, new total = 310 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 = 5 27 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) = 10.6 | 10.6 | 10.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1295.9746 0 -1295.9746 12983.955 44 0 -1313.448 0 -1313.448 -3511.8126 Loop time of 0.321176 on 1 procs for 44 steps with 310 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1295.97464196 -1313.44720499 -1313.44796515 Force two-norm initial, final = 19.8825 0.0906431 Force max component initial, final = 7.75376 0.0258973 Final line search alpha, max atom move = 1 0.0258973 Iterations, force evaluations = 44 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31718 | 0.31718 | 0.31718 | 0.0 | 98.76 Neigh | 0.0018411 | 0.0018411 | 0.0018411 | 0.0 | 0.57 Comm | 0.0013437 | 0.0013437 | 0.0013437 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008132 | | | 0.25 Nlocal: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2772 ave 2772 max 2772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11956 ave 11956 max 11956 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 77.1355 Neighbor list builds = 2 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.6 | 10.6 | 10.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -1313.448 0 -1313.448 -3511.8126 3665.1289 50 0 -1313.4891 0 -1313.4891 -1309.9055 3660.2495 Loop time of 0.0398159 on 1 procs for 6 steps with 310 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 = -1313.44796515 -1313.48895858 -1313.48914743 Force two-norm initial, final = 16.3653 0.919754 Force max component initial, final = 16.365 0.907129 Final line search alpha, max atom move = 0.000712056 0.000645926 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039186 | 0.039186 | 0.039186 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004654 | | | 1.17 Nlocal: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2768 ave 2768 max 2768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11938 ave 11938 max 11938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23876 ave 23876 max 23876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23876 Ave neighs/atom = 77.0194 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 = 5 27 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) = 9.47 | 9.47 | 9.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1313.4891 0 -1313.4891 -1309.9055 Loop time of 2.14577e-06 on 1 procs for 0 steps with 310 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 | | 2.146e-06 | | |100.00 Nlocal: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2772 ave 2772 max 2772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11946 ave 11946 max 11946 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23892 ave 23892 max 23892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23892 Ave neighs/atom = 77.071 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) = 9.47 | 9.47 | 9.47 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 -1313.4891 -1313.4891 12.949275 78.069472 3.6206288 -1309.9055 -1309.9055 -395.20653 -3565.9101 31.400147 2.2764471 158.43916 Loop time of 9.53674e-07 on 1 procs for 0 steps with 310 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: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2772 ave 2772 max 2772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11946 ave 11946 max 11946 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23892 ave 23892 max 23892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23892 Ave neighs/atom = 77.071 Neighbor list builds = 0 Dangerous builds = 0 310 -1313.48914743102 eV 2.27644711581856 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00