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 -43.7039 0) to (35.6812 43.7039 8.8288) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09731 5.05378 5.88587 Created 1184 atoms create_atoms CPU = 0.000355959 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09731 5.05378 5.88587 Created 1184 atoms create_atoms CPU = 0.000234842 secs 1184 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 = 12 30 3 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 48 atoms, new total = 2320 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 = 12 30 3 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) = 14.56 | 14.56 | 14.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9751.5309 0 -9751.5309 -2743.2493 104 0 -9814.7225 0 -9814.7225 -16715.147 Loop time of 6.02763 on 1 procs for 104 steps with 2320 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9751.53087316 -9814.7171091 -9814.72251513 Force two-norm initial, final = 36.2982 0.309507 Force max component initial, final = 5.82606 0.0555891 Final line search alpha, max atom move = 1 0.0555891 Iterations, force evaluations = 104 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9959 | 5.9959 | 5.9959 | 0.0 | 99.47 Neigh | 0.013639 | 0.013639 | 0.013639 | 0.0 | 0.23 Comm | 0.0081875 | 0.0081875 | 0.0081875 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009941 | | | 0.16 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6062 ave 6062 max 6062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88960 ave 88960 max 88960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177920 ave 177920 max 177920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177920 Ave neighs/atom = 76.6897 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 : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.57 | 14.57 | 14.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104 0 -9814.7225 0 -9814.7225 -16715.147 27535.418 116 0 -9816.6727 0 -9816.6727 -2591.4275 27287.27 Loop time of 0.495866 on 1 procs for 12 steps with 2320 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9814.72251513 -9816.67271871 -9816.67274665 Force two-norm initial, final = 398.016 1.03833 Force max component initial, final = 375.753 0.421188 Final line search alpha, max atom move = 0.00109817 0.000462538 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49259 | 0.49259 | 0.49259 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00272 | | | 0.55 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88664 ave 88664 max 88664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177328 ave 177328 max 177328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177328 Ave neighs/atom = 76.4345 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 = 12 30 3 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) = 13.44 | 13.44 | 13.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9816.6727 0 -9816.6727 -2591.4275 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88776 ave 88776 max 88776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177552 ave 177552 max 177552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177552 Ave neighs/atom = 76.531 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) = 13.44 | 13.44 | 13.44 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 -9816.6727 -9816.6727 35.290241 87.407894 8.8461605 -2591.4275 -2591.4275 24.459195 -7822.4002 23.658447 2.2064591 2215.6092 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88776 ave 88776 max 88776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177552 ave 177552 max 177552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177552 Ave neighs/atom = 76.531 Neighbor list builds = 0 Dangerous builds = 0 2320 -9816.67274664652 eV 2.20645906133554 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06