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 -30.3094 0) to (30.3065 30.3094 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.02299 4.02299 2.851 Created 227 atoms create_atoms CPU = 0.000204802 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.02299 4.02299 2.851 Created 227 atoms create_atoms CPU = 7.98702e-05 secs 227 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 = 11 21 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 = 450 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 = 11 21 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) = 10.73 | 10.73 | 10.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1874.583 0 -1874.583 33178.411 45 0 -1923.2163 0 -1923.2163 -3489.0632 Loop time of 0.493014 on 1 procs for 45 steps with 450 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1874.5830006 -1923.21466812 -1923.2162519 Force two-norm initial, final = 103.852 0.138355 Force max component initial, final = 43.4295 0.0342164 Final line search alpha, max atom move = 1 0.0342164 Iterations, force evaluations = 45 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48726 | 0.48726 | 0.48726 | 0.0 | 98.83 Neigh | 0.002439 | 0.002439 | 0.002439 | 0.0 | 0.49 Comm | 0.0020704 | 0.0020704 | 0.0020704 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001245 | | | 0.25 Nlocal: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3626 ave 3626 max 3626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14525 ave 14525 max 14525 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29050 ave 29050 max 29050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29050 Ave neighs/atom = 64.5556 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -1923.2163 0 -1923.2163 -3489.0632 5237.7048 52 0 -1923.3157 0 -1923.3157 919.4605 5223.3211 Loop time of 0.061671 on 1 procs for 7 steps with 450 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1923.2162519 -1923.31564161 -1923.31572053 Force two-norm initial, final = 31.0421 1.3827 Force max component initial, final = 30.7444 1.0868 Final line search alpha, max atom move = 0.0681988 0.0741186 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060745 | 0.060745 | 0.060745 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000716 | | | 1.16 Nlocal: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653 ave 3653 max 3653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29048 ave 29048 max 29048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29048 Ave neighs/atom = 64.5511 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 = 11 21 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) = 9.604 | 9.604 | 9.604 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1923.3157 0 -1923.3157 919.4605 Loop time of 9.53674e-07 on 1 procs for 0 steps with 450 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: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3664 ave 3664 max 3664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29070 ave 29070 max 29070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29070 Ave neighs/atom = 64.6 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) = 9.604 | 9.604 | 9.604 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 -1923.3157 -1923.3157 30.403124 60.618797 2.8341394 919.4605 919.4605 -334.42281 3349.2231 -256.41877 2.29204 131.41814 Loop time of 9.53674e-07 on 1 procs for 0 steps with 450 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: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3664 ave 3664 max 3664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14535 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29070 ave 29070 max 29070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29070 Ave neighs/atom = 64.6 Neighbor list builds = 0 Dangerous builds = 0 450 -1923.31572053002 eV 2.29204001016052 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00