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 = 3.60434 3.60434 3.60434 Created orthogonal box = (0 -52.9764 0) to (18.7287 52.9764 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85559 5.88587 5.09731 Created 434 atoms create_atoms CPU = 0.000444889 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85559 5.88587 5.09731 Created 434 atoms create_atoms CPU = 0.000298977 secs 434 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 36 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 12 atoms, new total = 856 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 36 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) = 11.91 | 11.91 | 11.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3606.1264 0 -3606.1264 -777.42101 82 0 -3622.8588 0 -3622.8588 -10809.265 Loop time of 1.75936 on 1 procs for 82 steps with 856 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 = -3606.12636845 -3622.85589673 -3622.85876968 Force two-norm initial, final = 21.3514 0.162244 Force max component initial, final = 7.45982 0.0467747 Final line search alpha, max atom move = 1 0.0467747 Iterations, force evaluations = 82 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7485 | 1.7485 | 1.7485 | 0.0 | 99.38 Neigh | 0.002542 | 0.002542 | 0.002542 | 0.0 | 0.14 Comm | 0.0048845 | 0.0048845 | 0.0048845 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003472 | | | 0.20 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4681 ave 4681 max 4681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33126 ave 33126 max 33126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66252 ave 66252 max 66252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66252 Ave neighs/atom = 77.3972 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 : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.91 | 11.91 | 11.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -3622.8588 0 -3622.8588 -10809.265 10114.905 92 0 -3623.229 0 -3623.229 -485.71052 10048.909 Loop time of 0.156484 on 1 procs for 10 steps with 856 atoms 102.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3622.85876968 -3623.22783862 -3623.22899797 Force two-norm initial, final = 98.769 0.396991 Force max component initial, final = 90.297 0.15929 Final line search alpha, max atom move = 0.000405094 6.45275e-05 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15486 | 0.15486 | 0.15486 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00128 | | | 0.82 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4590 ave 4590 max 4590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33106 ave 33106 max 33106 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66212 ave 66212 max 66212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66212 Ave neighs/atom = 77.3505 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 36 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) = 10.78 | 10.78 | 10.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3623.229 0 -3623.229 -485.71052 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4611 ave 4611 max 4611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33162 ave 33162 max 33162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66324 ave 66324 max 66324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66324 Ave neighs/atom = 77.4813 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) = 10.78 | 10.78 | 10.78 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 -3623.229 -3623.229 18.549851 105.95284 5.1128835 -485.71052 -485.71052 25.154296 -1501.7729 19.487012 2.2915614 587.26019 Loop time of 1.90735e-06 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4611 ave 4611 max 4611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33162 ave 33162 max 33162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66324 ave 66324 max 66324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66324 Ave neighs/atom = 77.4813 Neighbor list builds = 0 Dangerous builds = 0 856 -3623.22899797448 eV 2.29156135957035 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01