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 -44.1977 0) to (6.24998 44.1977 5.10309) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24998 5.89254 5.10309 Created 122 atoms create_atoms CPU = 0.000216007 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24998 5.89254 5.10309 Created 122 atoms create_atoms CPU = 8.79765e-05 secs 122 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 = 3 30 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 4 atoms, new total = 240 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 = 3 30 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) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1010.0489 0 -1010.0489 13764.64 308 0 -1023.8565 0 -1023.8565 1745.8771 Loop time of 2.12596 on 1 procs for 308 steps with 240 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1010.04885053 -1023.85552358 -1023.85650298 Force two-norm initial, final = 17.6829 0.078166 Force max component initial, final = 5.71938 0.0150757 Final line search alpha, max atom move = 1 0.0150757 Iterations, force evaluations = 308 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1052 | 2.1052 | 2.1052 | 0.0 | 99.02 Neigh | 0.0036924 | 0.0036924 | 0.0036924 | 0.0 | 0.17 Comm | 0.010934 | 0.010934 | 0.010934 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006149 | | | 0.29 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2553 ave 2553 max 2553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8858 ave 8858 max 8858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17716 ave 17716 max 17716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17716 Ave neighs/atom = 73.8167 Neighbor list builds = 6 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 : 308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 308 0 -1023.8565 0 -1023.8565 1745.8771 2819.2995 320 0 -1024.099 0 -1024.099 -10990.312 2839.7638 Loop time of 0.0386341 on 1 procs for 12 steps with 240 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1023.85650298 -1024.09891204 -1024.09903026 Force two-norm initial, final = 46.0787 0.217442 Force max component initial, final = 45.7776 0.129816 Final line search alpha, max atom move = 0.0015968 0.00020729 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037905 | 0.037905 | 0.037905 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005491 | | | 1.42 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2539 ave 2539 max 2539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8929 ave 8929 max 8929 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 74.4083 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 = 3 30 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) = 9.528 | 9.528 | 9.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1024.099 0 -1024.099 -10990.312 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2539 ave 2539 max 2539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8602 ave 8602 max 8602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17204 ave 17204 max 17204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17204 Ave neighs/atom = 71.6833 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) = 9.528 | 9.528 | 9.528 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 -1024.099 -1024.099 6.3198072 88.395316 5.0833397 -10990.312 -10990.312 -69.287184 -32828.689 -72.958117 2.4660028 1057.8345 Loop time of 1.90735e-06 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2539 ave 2539 max 2539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8602 ave 8602 max 8602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17204 ave 17204 max 17204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17204 Ave neighs/atom = 71.6833 Neighbor list builds = 0 Dangerous builds = 0 240 -1024.09903026314 eV 2.46600283673247 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02