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_AsadiZaeemNouranian_2015_Fe__SM_042630680993_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 -34.6868 0) to (17.342 34.6868 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.28091 3.28091 2.851 Created 149 atoms create_atoms CPU = 0.00018096 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.28091 3.28091 2.851 Created 149 atoms create_atoms CPU = 4.50611e-05 secs 149 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 = 6 24 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 6 atoms, new total = 292 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 = 6 24 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) = 10.45 | 10.45 | 10.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1235.635 0 -1235.635 -451.41817 44 0 -1246.698 0 -1246.698 -15199.933 Loop time of 0.273356 on 1 procs for 44 steps with 292 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1235.6350278 -1246.69674253 -1246.69798212 Force two-norm initial, final = 18.8421 0.0943616 Force max component initial, final = 5.91349 0.0128758 Final line search alpha, max atom move = 1 0.0128758 Iterations, force evaluations = 44 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27032 | 0.27032 | 0.27032 | 0.0 | 98.89 Neigh | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.22 Comm | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000947 | | | 0.35 Nlocal: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2609 ave 2609 max 2609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18862 ave 18862 max 18862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18862 Ave neighs/atom = 64.5959 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.45 | 10.45 | 10.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -1246.698 0 -1246.698 -15199.933 3429.9607 53 0 -1246.884 0 -1246.884 -277.03215 3398.425 Loop time of 0.0294871 on 1 procs for 9 steps with 292 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1246.69798212 -1246.88343832 -1246.88396298 Force two-norm initial, final = 49.6664 1.24448 Force max component initial, final = 42.0802 1.1424 Final line search alpha, max atom move = 0.000607441 0.00069394 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028884 | 0.028884 | 0.028884 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004592 | | | 1.56 Nlocal: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9366 ave 9366 max 9366 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18732 ave 18732 max 18732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18732 Ave neighs/atom = 64.1507 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 = 6 24 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) = 9.328 | 9.328 | 9.328 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1246.884 0 -1246.884 -277.03215 Loop time of 9.53674e-07 on 1 procs for 0 steps with 292 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: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9406 ave 9406 max 9406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18812 ave 18812 max 18812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18812 Ave neighs/atom = 64.4247 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) = 9.328 | 9.328 | 9.328 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 -1246.884 -1246.884 17.326463 69.37353 2.8273137 -277.03215 -277.03215 538.09872 -1584.7378 215.54266 2.3468323 167.70135 Loop time of 1.19209e-06 on 1 procs for 0 steps with 292 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: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9406 ave 9406 max 9406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18812 ave 18812 max 18812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18812 Ave neighs/atom = 64.4247 Neighbor list builds = 0 Dangerous builds = 0 292 -1246.88396297608 eV 2.34683225940476 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00