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 -36.0655 0) to (9.01565 36.0655 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.60626 3.60626 2.851 Created 82 atoms create_atoms CPU = 0.000133038 secs 82 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.60626 3.60626 2.851 Created 82 atoms create_atoms CPU = 2.28882e-05 secs 82 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 = 4 25 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 4 atoms, new total = 160 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 = 4 25 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) = 10.22 | 10.22 | 10.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -664.93916 0 -664.93916 37936.102 32 0 -682.76864 0 -682.76864 8663.7504 Loop time of 0.12622 on 1 procs for 32 steps with 160 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -664.939161076 -682.768031465 -682.768642068 Force two-norm initial, final = 33.0234 0.0747633 Force max component initial, final = 13.3467 0.0160353 Final line search alpha, max atom move = 1 0.0160353 Iterations, force evaluations = 32 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12441 | 0.12441 | 0.12441 | 0.0 | 98.56 Neigh | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.35 Comm | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004494 | | | 0.36 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5162 ave 5162 max 5162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10324 ave 10324 max 10324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10324 Ave neighs/atom = 64.525 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -682.76864 0 -682.76864 8663.7504 1854.027 34 0 -682.76987 0 -682.76987 7517.6249 1855.3009 Loop time of 0.0110109 on 1 procs for 2 steps with 160 atoms 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -682.768642068 -682.769495173 -682.769870117 Force two-norm initial, final = 2.34312 0.0805048 Force max component initial, final = 2.30013 0.0195758 Final line search alpha, max atom move = 0.00101637 1.98963e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010743 | 0.010743 | 0.010743 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001938 | | | 1.76 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5140 ave 5140 max 5140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10280 ave 10280 max 10280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10280 Ave neighs/atom = 64.25 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 = 4 25 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) = 9.093 | 9.093 | 9.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -682.76987 0 -682.76987 7517.6249 Loop time of 1.19209e-06 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5140 ave 5140 max 5140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10280 ave 10280 max 10280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10280 Ave neighs/atom = 64.25 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) = 9.093 | 9.093 | 9.093 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 -682.76987 -682.76987 9.0114283 72.130935 2.8542969 7517.6249 7517.6249 4.5520739 22550.634 -2.311235 2.2679513 64.125505 Loop time of 9.53674e-07 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2194 ave 2194 max 2194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5140 ave 5140 max 5140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10280 ave 10280 max 10280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10280 Ave neighs/atom = 64.25 Neighbor list builds = 0 Dangerous builds = 0 160 -682.769870117453 eV 2.26795134810742 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00