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 -33.7363 0) to (41.3149 33.7363 6.9835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7217 4.33716 4.65566 Created 844 atoms create_atoms CPU = 0.000463963 secs 844 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7217 4.33716 4.65566 Created 844 atoms create_atoms CPU = 0.000346899 secs 844 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 = 14 23 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 22 atoms, new total = 1666 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 = 14 23 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) = 13.22 | 13.22 | 13.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6989.3932 0 -6989.3932 17956.033 66 0 -7105.826 0 -7105.826 -5237.9391 Loop time of 1.8261 on 1 procs for 66 steps with 1666 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 = -6989.39315792 -7105.81906396 -7105.82598141 Force two-norm initial, final = 138.702 0.275252 Force max component initial, final = 20.9818 0.0397006 Final line search alpha, max atom move = 0.461108 0.0183063 Iterations, force evaluations = 66 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8105 | 1.8105 | 1.8105 | 0.0 | 99.14 Neigh | 0.0084748 | 0.0084748 | 0.0084748 | 0.0 | 0.46 Comm | 0.0033193 | 0.0033193 | 0.0033193 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003821 | | | 0.21 Nlocal: 1666 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5081 ave 5081 max 5081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53898 ave 53898 max 53898 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107796 ave 107796 max 107796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107796 Ave neighs/atom = 64.7035 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.23 | 13.23 | 13.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -7105.826 0 -7105.826 -5237.9391 19467.389 69 0 -7105.9266 0 -7105.9266 -861.98922 19415.316 Loop time of 0.0836749 on 1 procs for 3 steps with 1666 atoms 107.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7105.82598141 -7105.92476023 -7105.92660186 Force two-norm initial, final = 92.4727 0.302115 Force max component initial, final = 82.2703 0.0695033 Final line search alpha, max atom move = 0.00011148 7.74826e-06 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083006 | 0.083006 | 0.083006 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005369 | | | 0.64 Nlocal: 1666 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5096 ave 5096 max 5096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53887 ave 53887 max 53887 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107774 ave 107774 max 107774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107774 Ave neighs/atom = 64.6903 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 = 14 23 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) = 12.1 | 12.1 | 12.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7105.9266 0 -7105.9266 -861.98922 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1666 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: 1666 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5097 ave 5097 max 5097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53919 ave 53919 max 53919 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107838 ave 107838 max 107838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107838 Ave neighs/atom = 64.7287 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) = 12.1 | 12.1 | 12.1 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 -7105.9266 -7105.9266 41.294699 67.47268 6.9682254 -861.98922 -861.98922 -5.732696 -2574.7787 -5.4562245 2.2610407 1685.6519 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1666 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 | | 2.146e-06 | | |100.00 Nlocal: 1666 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5097 ave 5097 max 5097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53919 ave 53919 max 53919 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107838 ave 107838 max 107838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107838 Ave neighs/atom = 64.7287 Neighbor list builds = 0 Dangerous builds = 0 1666 -7105.9266018588 eV 2.26104073103785 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02